Physics-Based Crystal Plasticity Modeling of Single Crystal Niobium

NASA Astrophysics Data System (ADS)

Maiti, Tias

Crystal plasticity models based on thermally activated dislocation kinetics has been successful in predicting the deformation behavior of crystalline materials, particularly in face-centered cubic (fcc) metals. In body-centered cubic (bcc) metals success has been limited owing to ill-defined slip planes. The flow stress of a bcc metal is strongly dependent on temperature and orientation due to the non-planar splitting of a/2 screw dislocations. As a consequence of this, bcc metals show two unique deformation characteristics: (a) thermally-activated glide of screw dislocations--the motion of screw components with their non-planar core structure at the atomistic level occurs even at low stress through the nucleation (assisted by thermal activation) and lateral propagation of dislocation kink pairs; (b) break-down of the Schmid Law, where dislocation slip is driven only by the resolved shear stress. Since the split dislocation core has to constrict for a kink pair formation (and propagation), the non-planarity of bcc screw dislocation cores entails an influence of (shear) stress components acting on planes other than the primary glide plane on their mobility. Another consequence of the asymmetric core splitting on the glide plane is a direction-sensitive slip resistance, which is termed twinning/atwinning sense of shear and should be taken into account when developing constitutive models. Modeling thermally-activated flow including the above-mentioned non-Schmid effects in bcc metals has been the subject of much work, starting in the 1980s and gaining increased interest in recent times. The majority of these works focus on single crystal deformation of commonly used metals such as Iron (Fe), Molybdenum (Mo), and Tungsten (W), while very few published studies address deformation behavior in Niobium (Nb). Most of the work on Nb revolves around fitting parameters of phenomenological descriptions, which do not capture adequately the macroscopic multi-stage hardening behavior and evolution of crystallographic texture from a physical point of view. Therefore, we aim to develop a physics-based crystal plasticity model that can capture these effects as a function of grain orientations, microstructure parameters, and temperature. To achieve this goal, first, a new dilatational constitutive model is developed for simulating the deformation of non-compact geometries (foams or geometries with free surfaces) using the spectral method. The model has been used to mimic the void-growth behavior of a biaxially loaded plate with a circular inclusion. The results show that the proposed formulation provides a much better description of void-like behavior compared to the pure elastic behavior of voids. Using the developed dilatational framework, periodic boundary conditions arising from the spectral solver has been relaxed to study the tensile deformation behavior of dogbone-shaped Nb single crystals. Second, a dislocation density-based constitutive model with storage and recovery laws derived from Discrete Dislocation Dynamics (DDD) is implemented to model multi-stage strain hardening. The influence of pre-deformed dislocation content, dislocation interaction strengths and mean free path on stage II hardening is then simulated and compared with in-situ tensile experiments.

Evolution of the substructure of a novel 12% Cr steel under creep conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yadav, Surya Deo, E-mail: surya.yadav@tugraz.at; Kalácska, Szilvia, E-mail: kalacska@metal.elte.hu; Dománková, Mária, E-mail: maria.domankova@stuba.sk

2016-05-15

In this work we study the microstruture evolution of a newly developed 12% Cr martensitic/ferritic steel in as-received condition and after creep at 650 °C under 130 MPa and 80 MPa. The microstructure is described as consisting of mobile dislocations, dipole dislocations, boundary dislocations, precipitates, lath boundaries, block boundaries, packet boundaries and prior austenitic grain boundaries. The material is characterized employing light optical microscopy (LOM), scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD) and electron backscatter diffraction (EBSD). TEM is used to characterize the dislocations (mobile + dipole) inside the subgrains and XRD measurements are used tomore » the characterize mobile dislocations. Based on the subgrain boundary misorientations obtained from EBSD measurements, the boundary dislocation density is estimated. The total dislocation density is estimated for the as-received and crept conditions adding the mobile, boundary and dipole dislocation densities. Additionally, the subgrain size is estimated from the EBSD measurements. In this publication we propose the use of three characterization techniques TEM, XRD and EBSD as necessary to characterize all type of dislocations and quantify the total dislocation densty in martensitic/ferritic steels. - Highlights: • Creep properties of a novel 12% Cr steel alloyed with Ta • Experimental characterization of different types of dislocations: mobile, dipole and boundary • Characterization and interpretation of the substructure evolution using unique combination of TEM, XRD and EBSD.« less

Elastic strain relaxation in interfacial dislocation patterns: I. A parametric energy-based framework

NASA Astrophysics Data System (ADS)

Vattré, A.

2017-08-01

A parametric energy-based framework is developed to describe the elastic strain relaxation of interface dislocations. By means of the Stroh sextic formalism with a Fourier series technique, the proposed approach couples the classical anisotropic elasticity theory with surface/interface stress and elasticity properties in heterogeneous interface-dominated materials. For any semicoherent interface of interest, the strain energy landscape is computed using the persistent elastic fields produced by infinitely periodic hexagonal-shaped dislocation configurations with planar three-fold nodes. A finite element based procedure combined with the conjugate gradient and nudged elastic band methods is applied to determine the minimum-energy paths for which the pre-computed energy landscapes yield to elastically favorable dislocation reactions. Several applications on the Au/Cu heterosystems are given. The simple and limiting case of a single set of infinitely periodic dislocations is introduced to determine exact closed-form expressions for stresses. The second limiting case of the pure (010) Au/Cu heterophase interfaces containing two crossing sets of straight dislocations investigates the effects due to the non-classical boundary conditions on the stress distributions, including separate and appropriate constitutive relations at semicoherent interfaces and free surfaces. Using the quantized Frank-Bilby equation, it is shown that the elastic strain landscape exhibits intrinsic dislocation configurations for which the junction formation is energetically unfavorable. On the other hand, the mismatched (111) Au/Cu system gives rise to the existence of a minimum-energy path where the fully strain-relaxed equilibrium and non-regular intrinsic hexagonal-shaped dislocation rearrangement is accompanied by a significant removal of the short-range elastic energy.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Zhangwei; Baker, Ian; Guo, Wei

We investigated the effects of cold rolling followed by annealing on the mechanical properties and dislocation substructure evolution of undoped and 1.1 at. % carbon-doped Fe 40.4Ni 11.3Mn 34.8Al 7.5Cr 6 high entropy alloys (HEAs). X-ray diffraction, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and atom probe tomography (APT) were employed to characterize the microstructures. The as-cast HEAs were coarse-grained and single phase f.c.c., whereas the thermo-mechanical treatment caused recrystallization (to fine grain sizes) and precipitation (a B2 phase for the undoped HEA; and a B2 phase, and M 23C 6 and M 7C 3 carbides for the C-dopedmore » HEA). Carbon, which was found to have segregated to the grain boundaries using APT, retarded recrystallization. The reduction in grain size resulted in a sharp increase in strength, while the precipitation, which produced only a small increase in strength, probably accounted for the small decrease in ductility for both undoped and C-doped HEAs. For both undoped and C-doped HEAs, the smaller grain-sized material initially exhibited higher strain hardening than the coarse-grained material but showed a much lower strain hardening at large tensile strains. Wavy slip in the undoped HEAs and planar slip in C-doped HEAs were found at the early stages of deformation irrespective of grain size. At higher strains, dislocation cell structures formed in the 19 μm grain-sized undoped HEA, while microbands formed in the 23 μm grain-sized C-doped HEA. Conversely, localized dislocation clusters were found in both HEAs at the finest grain sizes (5 μm). The inhibition of grain subdivision by the grain boundaries and precipitates lead to the transformation from regular dislocation configurations consisting of dislocation-cells and microbands to irregular dislocation configurations consisting of localized dislocation clusters, which further account for the decrease in ductility. Our investigation of the formation mechanism and strain hardening of dislocation cells and microbands could benefit future structural material design.« less

Effect of alloying on screw dislocation structure in Mo: atomistic modelling approach with ab-initio parametrization

NASA Astrophysics Data System (ADS)

Gornostyrev, Yu. N.

2005-03-01

The plastic deformation in bcc metals is realized by the motion of screw dislocations with a complex star-like non-planar core. In this case, the direct investigation of the solute effect by first principles electronic structure calculations is a challenging problem for which we follow a combined approach that includes atomistic dislocation modelling with ab-initio parametrization of interatomic interactions. The screw dislocation core structure in Mo alloys is described within the model of atomic row displacements along a dislocation line with the interatomic row potential estimated from total energy full-potential linear muffin-tin orbital (FLMTO) calculations with the generalized gradient approximation (GGA) for the exchange-correlation potential. We demonstrate (1) that the solute effect on the dislocation structure is different for ``hard'' and ``easy'' cores and (2) that the softener addition in a ``hard'' core gives rise to a structural transformation into a configuration with a lower energy through an intermediate state. The softener solute is shown to disturb locally the three-fold symmetry of the dislocation core and the dislocation structure tends to the split planar core.

Analytical volcano deformation modelling: A new and fast generalized point-source approach with application to the 2015 Calbuco eruption

NASA Astrophysics Data System (ADS)

Nikkhoo, M.; Walter, T. R.; Lundgren, P.; Prats-Iraola, P.

2015-12-01

Ground deformation at active volcanoes is one of the key precursors of volcanic unrest, monitored by InSAR and GPS techniques at high spatial and temporal resolution, respectively. Modelling of the observed displacements establishes the link between them and the underlying subsurface processes and volume change. The so-called Mogi model and the rectangular dislocation are two commonly applied analytical solutions that allow for quick interpretations based on the location, depth and volume change of pressurized spherical cavities and planar intrusions, respectively. Geological observations worldwide, however, suggest elongated, tabular or other non-equidimensional geometries for the magma chambers. How can these be modelled? Generalized models such as the Davis's point ellipsoidal cavity or the rectangular dislocation solutions, are geometrically limited and could barely improve the interpretation of data. We develop a new analytical artefact-free solution for a rectangular dislocation, which also possesses full rotational degrees of freedom. We construct a kinematic model in terms of three pairwise-perpendicular rectangular dislocations with a prescribed opening only. This model represents a generalized point source in the far field, and also performs as a finite dislocation model for planar intrusions in the near field. We show that through calculating the Eshelby's shape tensor the far-field displacements and stresses of any arbitrary triaxial ellipsoidal cavity can be reproduced by using this model. Regardless of its aspect ratios, the volume change of this model is simply the sum of the volume change of the individual dislocations. Our model can be integrated in any inversion scheme as simply as the Mogi model, profiting at the same time from the advantages of a generalized point source. After evaluating our model by using a boundary element method code, we apply it to ground displacements of the 2015 Calbuco eruption, Chile, observed by the Sentinel-1 satellite. We infer the parameters of a deflating elongated source located beneath Calbuco, and find significant differences to Mogi type solutions. The results imply that interpretations based on our model may help us better understand source characteristics, and in the case of Calubuco volcano infer a volcano-tectonic coupling mechanism.

Dislocation Content Measured Via 3D HR-EBSD Near a Grain Boundary in an AlCu Oligocrystal

NASA Technical Reports Server (NTRS)

Ruggles, Timothy; Hochhalter, Jacob; Homer, Eric

2016-01-01

Interactions between dislocations and grain boundaries are poorly understood and crucial to mesoscale plasticity modeling. Much of our understanding of dislocation-grain boundary interaction comes from atomistic simulations and TEM studies, both of which are extremely limited in scale. High angular resolution EBSD-based continuum dislocation microscopy provides a way of measuring dislocation activity at length scales and accuracies relevant to crystal plasticity, but it is limited as a two-dimensional technique, meaning the character of the grain boundary and the complete dislocation activity is difficult to recover. However, the commercialization of plasma FIB dual-beam microscopes have made 3D EBSD studies all the more feasible. The objective of this work is to apply high angular resolution cross correlation EBSD to a 3D EBSD data set collected by serial sectioning in a FIB to characterize dislocation interaction with a grain boundary. Three dimensional high angular resolution cross correlation EBSD analysis was applied to an AlCu oligocrystal to measure dislocation densities around a grain boundary. Distortion derivatives associated with the plasma FIB serial sectioning were higher than expected, possibly due to geometric uncertainty between layers. Future work will focus on mitigating the geometric uncertainty and examining more regions of interest along the grain boundary to glean information on dislocation-grain boundary interaction.

Pipe and grain boundary diffusion of He in UO 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galvin, C. O.T.; Cooper, M. W. D.; Fossati, P. C. M.

Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion inmore » $$\\text{U}{{\\text{O}}_{2}}$$ . Calculations were carried out for the {100}, {110} and {111} $$\\langle 1\\,1\\,0\\rangle $$ edge dislocations, the screw $$\\langle 1\\,1\\,0\\rangle $$ dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300–3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. Here, an Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.« less

Pipe and grain boundary diffusion of He in UO 2

DOE PAGES

Galvin, C. O.T.; Cooper, M. W. D.; Fossati, P. C. M.; ...

2016-10-12

Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion inmore » $$\\text{U}{{\\text{O}}_{2}}$$ . Calculations were carried out for the {100}, {110} and {111} $$\\langle 1\\,1\\,0\\rangle $$ edge dislocations, the screw $$\\langle 1\\,1\\,0\\rangle $$ dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300–3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. Here, an Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.« less

Dislocation substructure of mantle-derived olivine as revealed by selective chemical etching and transmission electron microscopy

USGS Publications Warehouse

Kirby, S.H.; Wegner, M.W.

1978-01-01

Cleaved and mechanically polished surfaces of olivine from peridotite xenoliths from San Carlos, Arizona, were chemically etched using the techniques of Wegner and Christie (1974). Dislocation etch pits are produced on all surface orientations and they tend to be preferentially aligned along the traces of subgrain boundaries, which are approximately parallel to (100), (010), and (001). Shallow channels were also produced on (010) surfaces and represent dislocations near the surface that are etched out along their lengths. The dislocation etch channel loops are often concentric, and emanate from (100) subgrain boundaries, which suggests that dislocation sources are in the boundaries. Data on subgrain misorientation and dislocation line orientation and arguments based on subgrain boundary energy minimization are used to characterize the dislocation structures of the subgrain boundaries. (010) subgrain boundaries are of the twist type, composed of networks of [100] and [001] screw dislocations. Both (100) and (001) subgrain boundaries are tilt walls composed of arrays of edge dislocation with Burgers vectors b=[100] and [001], respectively. The inferred slip systems are {001} ???100???, {100} ???001???, and {010} ???100??? in order of diminishing importance. Exploratory transmission electron microscopy is in accord with these identifications. The flow stresses associated with the development of the subgrain structure are estimated from the densities of free dislocations and from the subgrain dimensions. Inferred stresses range from 35 to 75 bars using the free dislocation densities and 20 to 100 bars using the subgrain sizes. ?? 1978 Springer-Verlag.

One dimensional motion of interstitial clusters and void growth in Ni and Ni alloys

NASA Astrophysics Data System (ADS)

Yoshiie, T.; Ishizaki, T.; Xu, Q.; Satoh, Y.; Kiritani, M.

2002-12-01

One dimensional (1-D) motion of interstitial clusters is important for the microstructural evolution in metals. In this paper, the effect of 2 at.% alloying with elements Si (volume size factor to Ni: -5.81%), Cu (7.18%), Ge (14.76%) and Sn (74.08%) in Ni on 1-D motion of interstitial clusters and void growth was studied. In neutron irradiated pure Ni, Ni-Cu and Ni-Ge, well developed dislocation networks and voids in the matrix, and no defects near grain boundaries were observed at 573 K to a dose of 0.4 dpa by transmission electron microscopy. No voids were formed and only interstitial type dislocation loops were observed near grain boundaries in Ni-Si and Ni-Sn. The reaction kinetics analysis which included the point defect flow into planar sink revealed the existence of 1-D motion of interstitial clusters in Ni, Ni-Cu and Ni-Ge, and lack of such motion in Ni-Si and Ni-Sn. In Ni-Sn and Ni-Si, the alloying elements will trap interstitial clusters and thereby reduce the cluster mobility, which lead to the reduction in void growth.

Dislocation structures and electrical conduction properties of low angle tilt grain boundaries in LiNbO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Furushima, Yuho; Nakamura, Atsutomo, E-mail: nakamura@numse.nagoya-u.ac.jp; Toyoura, Kazuaki

Dislocations in crystalline materials constitute unique, atomic-scale, one-dimensional structure and have a potential to induce peculiar physical properties that are not found in the bulk. In this study, we fabricated LiNbO{sub 3} bicrystals with low angle tilt grain boundaries and investigated the relationship between the atomic structure of the boundary dislocations and their electrical conduction properties. Observations by using transmission electron microscopy revealed that dislocation structures at the (0001) low angle tilt grain boundaries depend on the tilt angle of the boundaries. Specifically, the characteristic dislocation structures with a large Burgers vector were formed in the boundary with the tiltmore » angle of 2°. It is noteworthy that only the grain boundary of 2° exhibits distinct electrical conductivity after reduction treatment, although LiNbO{sub 3} is originally insulating. This unique electrical conductivity is suggested to be due to the characteristic dislocation structures with a large Burgers vector.« less

Ultrasonic influence on evolution of disordered dislocation structures

NASA Astrophysics Data System (ADS)

Bachurin, D. V.; Murzaev, R. T.; Nazarov, A. A.

2017-12-01

Evolution of disordered dislocation structures under ultrasonic influence is studied in a model two-dimensional grain within the discrete-dislocation approach. Non-equilibrium grain boundary state is mimicked by a mesodefect located at the corners of the grain, stress field of which is described by that of a wedge junction disclination quadrupole. Significant rearrangement related to gliding of lattice dislocations towards the grain boundaries is found, which results in a noticeable reduction of internal stress fields and cancel of disclination quadrupole. The process of dislocation structure evolution passes through two stages: rapid and slow. The main dislocation rearrangement occurs during the first stage. Reduction of internal stress fields is associated with the number of dislocations entered into the grain boundaries. The change of misorientation angle due to lattice dislocations absorbed by the grain boundaries is evaluated. Amplitude of ultrasonic treatment significantly influences the relaxation of dislocation structure. Preliminary elastic relaxation of dislocation structure does not affect substantially the results of the following ultrasonic treatment. Substantial grain size dependence of relaxation of disordered dislocation systems is found. Simulation results are consistent with experimental data.

The effect of carbon on the microstructures, mechanical properties, and deformation mechanisms of thermo-mechanically treated Fe 40.4Ni 11.3Mn 34.8Al 7.5Cr 6 high entropy alloys

DOE PAGES

Wang, Zhangwei; Baker, Ian; Guo, Wei; ...

2017-03-01

We investigated the effects of cold rolling followed by annealing on the mechanical properties and dislocation substructure evolution of undoped and 1.1 at. % carbon-doped Fe 40.4Ni 11.3Mn 34.8Al 7.5Cr 6 high entropy alloys (HEAs). X-ray diffraction, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and atom probe tomography (APT) were employed to characterize the microstructures. The as-cast HEAs were coarse-grained and single phase f.c.c., whereas the thermo-mechanical treatment caused recrystallization (to fine grain sizes) and precipitation (a B2 phase for the undoped HEA; and a B2 phase, and M 23C 6 and M 7C 3 carbides for the C-dopedmore » HEA). Carbon, which was found to have segregated to the grain boundaries using APT, retarded recrystallization. The reduction in grain size resulted in a sharp increase in strength, while the precipitation, which produced only a small increase in strength, probably accounted for the small decrease in ductility for both undoped and C-doped HEAs. For both undoped and C-doped HEAs, the smaller grain-sized material initially exhibited higher strain hardening than the coarse-grained material but showed a much lower strain hardening at large tensile strains. Wavy slip in the undoped HEAs and planar slip in C-doped HEAs were found at the early stages of deformation irrespective of grain size. At higher strains, dislocation cell structures formed in the 19 μm grain-sized undoped HEA, while microbands formed in the 23 μm grain-sized C-doped HEA. Conversely, localized dislocation clusters were found in both HEAs at the finest grain sizes (5 μm). The inhibition of grain subdivision by the grain boundaries and precipitates lead to the transformation from regular dislocation configurations consisting of dislocation-cells and microbands to irregular dislocation configurations consisting of localized dislocation clusters, which further account for the decrease in ductility. Our investigation of the formation mechanism and strain hardening of dislocation cells and microbands could benefit future structural material design.« less

Motion of 1/3⟨111⟩ dislocations on Σ3 {112} twin boundaries in nanotwinned copper

NASA Astrophysics Data System (ADS)

Lu, N.; Du, K.; Lu, L.; Ye, H. Q.

2014-01-01

The atomic structure of Σ3 {112} ITBs in nanotwinned Cu is investigated by using aberration-corrected high resolution transmission electron microscopy (HRTEM) and in situ HRTEM observations. The Σ3 {112} ITBs are consisted of periodically repeated three partial dislocations. The in situ HRTEM results show that 1/3[111] partial dislocation moves on the Σ3 {112} incoherent twin boundary (ITB), which was accompanied by a migration of the ITB. A dislocation reaction mechanism is proposed for the motion of 1/3[111] Frank partial dislocation, in which the 1/3[111] partial dislocation exchanges its position with twin boundary dislocations in sequence. In this way, the 1/3[111] dislocation can move on the incoherent twin boundary in metals with low stacking fault energy. Meanwhile, the ITB will migrate in its normal direction accordingly. These results provide insight into the reaction mechanism of 1/3[111] dislocations and ITBs and the associated migration of ITBs.

A comparison of EBSD based strain indicators for the study of Fe-3Si steel subjected to cyclic loading

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schayes, Claire; Valeo Engine Electrical Systems, 2 Rue André Boulle, 94046 Créteil; Bouquerel, Jérémie, E-mail: jeremie.bouquerel@univ-lille1.fr

The current work aims at proposing an EBSD-based indicator for fatigue damage of a Fe-3Si steel. At the same time direct observation of dislocation structures is provided by electron channelling contrast imaging (ECCI). The investigation consisted in processing the EBSD data from patterns collected on specimen subjected to low cycle fatigue. It revealed two different regimes depending on the applied total strain variation which is explained by the identification of the dislocations structures and their evolution. At low strain variation, strain accommodation occurs by planar glide of dislocations uniformly distributed throughout the grains. No misorientation evolution is observed. At highermore » strain variation, the vein-channel structure is observed within the grain and the wall-channel structure in the vicinity of grain boundaries. The misorientation between these two dislocation structures is evaluated at about 0.7° which is detected by the EBSD analyses and explains the increase of the different misorientation based criteria. The EBSD study enables also the prediction of crack initiation mode. Finally, this study points out the limits of the EBSD technique as no misorientation evolution is detected at small strain variation. Indeed, the lattice distortion is too weak to be detected by conventional EBSD. - Highlights: • Microstructure investigation of the fatigue behaviour of an iron-silicon steel • Use of cECCI to investigate the fatigue dislocations structures • Characterisation of local plastic accommodation through EBSD misorientation criteria.« less

Dislocation Ledge Sources: Dispelling the Myth of Frank-Read Source Importance

NASA Astrophysics Data System (ADS)

Murr, L. E.

2016-12-01

In the early 1960s, J.C.M. Li questioned the formation of dislocation pileups at grain boundaries, especially in high-stacking-fault free-energy fcc metals and alloys, and proposed grain boundary ledge sources for dislocations in contrast to Frank -Read sources. This article reviews these proposals and the evolution of compelling evidence for grain boundary or related interfacial ledge sources of dislocations in metals and alloys, including unambiguous observations using transmission electron microscopy. Such observations have allowed grain boundary ledge source emission profiles of dislocations to be quantified in 304 stainless steel (with a stacking-fault free energy of 23 mJ/m2) and nickel (with a stacking-fault free energy of 128 mJ/m2) as a function of engineering strain. The evidence supports the conclusion that FR dislocation sources are virtually absent in metal and alloy deformation with ledges at interfaces dominating as dislocation sources.

Dislocation-Twin Boundary Interactions Induced Nanocrystalline via SPD Processing in Bulk Metals

NASA Astrophysics Data System (ADS)

Zhang, Fucheng; Feng, Xiaoyong; Yang, Zhinan; Kang, Jie; Wang, Tiansheng

2015-03-01

This report investigated dislocation-twin boundary (TB) interactions that cause the TB to disappear and turn into a high-angle grain boundary (GB). The evolution of the microstructural characteristics of Hadfield steel was shown as a function of severe plastic deformation processing time. Sessile Frank partial dislocations and/or sessile unit dislocations were formed on the TB through possible dislocation reactions. These reactions induced atomic steps on the TB and led to the accumulation of gliding dislocations at the TB, which resulted in the transition from coherent TB to incoherent GB. The factors that affect these interactions were described, and a physical model was established to explain in detail the feasible dislocation reactions at the TB.

Dislocation-twin boundary interactions induced nanocrystalline via SPD processing in bulk metals.

PubMed

Zhang, Fucheng; Feng, Xiaoyong; Yang, Zhinan; Kang, Jie; Wang, Tiansheng

2015-03-11

This report investigated dislocation-twin boundary (TB) interactions that cause the TB to disappear and turn into a high-angle grain boundary (GB). The evolution of the microstructural characteristics of Hadfield steel was shown as a function of severe plastic deformation processing time. Sessile Frank partial dislocations and/or sessile unit dislocations were formed on the TB through possible dislocation reactions. These reactions induced atomic steps on the TB and led to the accumulation of gliding dislocations at the TB, which resulted in the transition from coherent TB to incoherent GB. The factors that affect these interactions were described, and a physical model was established to explain in detail the feasible dislocation reactions at the TB.

The Role of Twinning Deformation on the Hardening Response of Polycrystalline Magnesium from Discrete Dislocation Dynamics Simulations

DTIC Science & Technology

2015-01-01

polycrystalline magnesium (Mg) was studied using three-dimensional discrete dislocation dynamics ( DDD ). A systematic interaction model between dislocations...and f1012g tension twin boundaries (TBs) was proposed and introduced into the DDD framework. In addition, a nominal grain boundary (GB) model based...dynamics ( DDD ). A systematic interaction model between dislocations and f10 12g tension twin boundaries (TBs) was proposed and introduced into the DDD

Statistical analysis of dislocations and dislocation boundaries from EBSD data.

PubMed

Moussa, C; Bernacki, M; Besnard, R; Bozzolo, N

2017-08-01

Electron BackScatter Diffraction (EBSD) is often used for semi-quantitative analysis of dislocations in metals. In general, disorientation is used to assess Geometrically Necessary Dislocations (GNDs) densities. In the present paper, we demonstrate that the use of disorientation can lead to inaccurate results. For example, using the disorientation leads to different GND density in recrystallized grains which cannot be physically justified. The use of disorientation gradients allows accounting for measurement noise and leads to more accurate results. Misorientation gradient is then used to analyze dislocations boundaries following the same principle applied on TEM data before. In previous papers, dislocations boundaries were defined as Geometrically Necessary Boundaries (GNBs) and Incidental Dislocation Boundaries (IDBs). It has been demonstrated in the past, through transmission electron microscopy data, that the probability density distribution of the disorientation of IDBs and GNBs can be described with a linear combination of two Rayleigh functions. Such function can also describe the probability density of disorientation gradient obtained through EBSD data as reported in this paper. This opens the route for determining IDBs and GNBs probability density distribution functions separately from EBSD data, with an increased statistical relevance as compared to TEM data. The method is applied on deformed Tantalum where grains exhibit dislocation boundaries, as observed using electron channeling contrast imaging. Copyright © 2017 Elsevier B.V. All rights reserved.

Sequential slip transfer of mixed-character dislocations across Σ3 coherent twin boundary in FCC metals: a concurrent atomistic-continuum study

DOE PAGES

Xu, Shuozhi; Xiong, Liming; Chen, Youping; ...

2016-01-29

Sequential slip transfer across grain boundaries (GB) has an important role in size-dependent propagation of plastic deformation in polycrystalline metals. For example, the Hall–Petch effect, which states that a smaller average grain size results in a higher yield stress, can be rationalised in terms of dislocation pile-ups against GBs. In spite of extensive studies in modelling individual phases and grains using atomistic simulations, well-accepted criteria of slip transfer across GBs are still lacking, as well as models of predicting irreversible GB structure evolution. Slip transfer is inherently multiscale since both the atomic structure of the boundary and the long-range fieldsmore » of the dislocation pile-up come into play. In this work, concurrent atomistic-continuum simulations are performed to study sequential slip transfer of a series of curved dislocations from a given pile-up on Σ3 coherent twin boundary (CTB) in Cu and Al, with dominant leading screw character at the site of interaction. A Frank-Read source is employed to nucleate dislocations continuously. It is found that subject to a shear stress of 1.2 GPa, screw dislocations transfer into the twinned grain in Cu, but glide on the twin boundary plane in Al. Moreover, four dislocation/CTB interaction modes are identified in Al, which are affected by (1) applied shear stress, (2) dislocation line length, and (3) dislocation line curvature. Our results elucidate the discrepancies between atomistic simulations and experimental observations of dislocation-GB reactions and highlight the importance of directly modeling sequential dislocation slip transfer reactions using fully 3D models.« less

Sequential slip transfer of mixed-character dislocations across Σ3 coherent twin boundary in FCC metals: a concurrent atomistic-continuum study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Shuozhi; Xiong, Liming; Chen, Youping

Sequential slip transfer across grain boundaries (GB) has an important role in size-dependent propagation of plastic deformation in polycrystalline metals. For example, the Hall–Petch effect, which states that a smaller average grain size results in a higher yield stress, can be rationalised in terms of dislocation pile-ups against GBs. In spite of extensive studies in modelling individual phases and grains using atomistic simulations, well-accepted criteria of slip transfer across GBs are still lacking, as well as models of predicting irreversible GB structure evolution. Slip transfer is inherently multiscale since both the atomic structure of the boundary and the long-range fieldsmore » of the dislocation pile-up come into play. In this work, concurrent atomistic-continuum simulations are performed to study sequential slip transfer of a series of curved dislocations from a given pile-up on Σ3 coherent twin boundary (CTB) in Cu and Al, with dominant leading screw character at the site of interaction. A Frank-Read source is employed to nucleate dislocations continuously. It is found that subject to a shear stress of 1.2 GPa, screw dislocations transfer into the twinned grain in Cu, but glide on the twin boundary plane in Al. Moreover, four dislocation/CTB interaction modes are identified in Al, which are affected by (1) applied shear stress, (2) dislocation line length, and (3) dislocation line curvature. Our results elucidate the discrepancies between atomistic simulations and experimental observations of dislocation-GB reactions and highlight the importance of directly modeling sequential dislocation slip transfer reactions using fully 3D models.« less

Grain size effects on dislocation and twinning mediated plasticity in magnesium

DOE PAGES

Fan, Haidong; Aubry, Sylvie; Arsenlis, Athanasios; ...

2015-09-20

Grain size effects on the competition between dislocation slip and {101¯2} -twinning in magnesium are investigated using discrete dislocation dynamics simulations. These simulations account for dislocation–twin boundary interactions and twin boundary migration through the glide of twinning dislocations. It is shown that twinning deformation exhibits a strong grain size effect; while dislocation mediated slip in untwinned polycrystals displays a weak one. In conclusion, this leads to a critical grain size at 2.7 μm, above which twinning dominates, and below which dislocation slip dominates.

The effect of aluminum alloying on strength properties and deformation mechanisms of the <123> Hadfield steel single crystals

NASA Astrophysics Data System (ADS)

Astafurova, E. G.; Tukeev, M. S.; Chumlyakov, Yu. I.

2007-10-01

The role of aluminum alloying on strength properties and deformation mechanisms (slip, twinning) of <123> single crystals of Hadfield steel under tensile loading at T = 300 K is demonstrated. It is found out that aluminum alloying suppresses twinning deformation in the <123> single crystals and, during slip, results in a dislocation structure change from a uniform dislocation distribution to a planar dislocation structure.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghamarian, Iman, E-mail: imanghamarian@yahoo.com; Department of Materials Science and Engineering, University of North Texas, Denton, TX 76203; Samimi, Peyman

The presence and interaction of nanotwins, geometrically necessary dislocations, and grain boundaries play a key role in the mechanical properties of nanostructured crystalline materials. Therefore, it is vital to determine the orientation, width and distance of nanotwins, the angle and axis of grain boundary misorientations as well as the type and the distributions of dislocations in an automatic and statistically meaningful fashion in a relatively large area. In this paper, such details are provided using a transmission electron microscope-based orientation microscopy technique called ASTAR™/precession electron diffraction. The remarkable spatial resolution of this technique (~ 2 nm) enables highly detailed characterizationmore » of nanotwins, grain boundaries and the configuration of dislocations. This orientation microscopy technique provides the raw data required for the determination of these parameters. The procedures to post-process the ASTAR™/PED datasets in order to obtain the important (and currently largely hidden) details of nanotwins as well as quantifications of dislocation density distributions are described in this study. - Highlights: • EBSD cannot characterize defects such as dislocations, grain boundaries and nanotwins in severely deformed metals. • TEM based orientation microscopy technique called ASTAR™/PED was used to resolve the problem. • Locations and orientations of nanotwins, dislocation density distribution and grain boundary characters can be resolved. • This work provides the bases for further studies on the interactions between dislocations, grain boundaries and nanotwins. • The computation part is explained sufficiently which helps the readers to post process their own data.« less

Idealized vs. Realistic Microstructures: An Atomistic Simulation Case Study on γ/γ′ Microstructures

PubMed Central

Prakash, Aruna; Bitzek, Erik

2017-01-01

Single-crystal Ni-base superalloys, consisting of a two-phase γ/γ′ microstructure, retain high strengths at elevated temperatures and are key materials for high temperature applications, like, e.g., turbine blades of aircraft engines. The lattice misfit between the γ and γ′ phases results in internal stresses, which significantly influence the deformation and creep behavior of the material. Large-scale atomistic simulations that are often used to enhance our understanding of the deformation mechanisms in such materials must accurately account for such misfit stresses. In this work, we compare the internal stresses in both idealized and experimentally-informed, i.e., more realistic, γ/γ′ microstructures. The idealized samples are generated by assuming, as is frequently done, a periodic arrangement of cube-shaped γ′ particles with planar γ/γ′ interfaces. The experimentally-informed samples are generated from two different sources to produce three different samples—the scanning electron microscopy micrograph-informed quasi-2D atomistic sample and atom probe tomography-informed stoichiometric and non-stoichiometric atomistic samples. Additionally, we compare the stress state of an idealized embedded cube microstructure with finite element simulations incorporating 3D periodic boundary conditions. Subsequently, we study the influence of the resulting stress state on the evolution of dislocation loops in the different samples. The results show that the stresses in the atomistic and finite element simulations are almost identical. Furthermore, quasi-2D boundary conditions lead to a significantly different stress state and, consequently, different evolution of the dislocation loop, when compared to samples with fully 3D boundary conditions. PMID:28772453

Idealized vs. Realistic Microstructures: An Atomistic Simulation Case Study on γ/γ' Microstructures.

PubMed

Prakash, Aruna; Bitzek, Erik

2017-01-23

Single-crystal Ni-base superalloys, consisting of a two-phase γ / γ ' microstructure, retain high strengths at elevated temperatures and are key materials for high temperature applications, like, e.g., turbine blades of aircraft engines. The lattice misfit between the γ and γ ' phases results in internal stresses, which significantly influence the deformation and creep behavior of the material. Large-scale atomistic simulations that are often used to enhance our understanding of the deformation mechanisms in such materials must accurately account for such misfit stresses. In this work, we compare the internal stresses in both idealized and experimentally-informed, i.e., more realistic, γ / γ ' microstructures. The idealized samples are generated by assuming, as is frequently done, a periodic arrangement of cube-shaped γ ' particles with planar γ / γ ' interfaces. The experimentally-informed samples are generated from two different sources to produce three different samples-the scanning electron microscopy micrograph-informed quasi-2D atomistic sample and atom probe tomography-informed stoichiometric and non-stoichiometric atomistic samples. Additionally, we compare the stress state of an idealized embedded cube microstructure with finite element simulations incorporating 3D periodic boundary conditions. Subsequently, we study the influence of the resulting stress state on the evolution of dislocation loops in the different samples. The results show that the stresses in the atomistic and finite element simulations are almost identical. Furthermore, quasi-2D boundary conditions lead to a significantly different stress state and, consequently, different evolution of the dislocation loop, when compared to samples with fully 3D boundary conditions.

Dislocation–Twin Boundary Interactions Induced Nanocrystalline via SPD Processing in Bulk Metals

PubMed Central

Zhang, Fucheng; Feng, Xiaoyong; Yang, Zhinan; Kang, Jie; Wang, Tiansheng

2015-01-01

This report investigated dislocation–twin boundary (TB) interactions that cause the TB to disappear and turn into a high-angle grain boundary (GB). The evolution of the microstructural characteristics of Hadfield steel was shown as a function of severe plastic deformation processing time. Sessile Frank partial dislocations and/or sessile unit dislocations were formed on the TB through possible dislocation reactions. These reactions induced atomic steps on the TB and led to the accumulation of gliding dislocations at the TB, which resulted in the transition from coherent TB to incoherent GB. The factors that affect these interactions were described, and a physical model was established to explain in detail the feasible dislocation reactions at the TB. PMID:25757550

Formation and mosaicity of coccolith segment calcite of the marine algae Emiliania huxleyi.

PubMed

Yin, Xiaofei; Ziegler, Andreas; Kelm, Klemens; Hoffmann, Ramona; Watermeyer, Philipp; Alexa, Patrick; Villinger, Clarissa; Rupp, Ulrich; Schlüter, Lothar; Reusch, Thorsten B H; Griesshaber, Erika; Walther, Paul; Schmahl, Wolfgang W

2018-02-01

Coccolithophores belong to the most abundant calcium carbonate mineralizing organisms. Coccolithophore biomineralization is a complex and highly regulated process, resulting in a product that strongly differs in its intricate morphology from the abiogenically produced mineral equivalent. Moreover, unlike extracellularly formed biological carbonate hard tissues, coccolith calcite is neither a hybrid composite, nor is it distinguished by a hierarchical microstructure. This is remarkable as the key to optimizing crystalline biomaterials for mechanical strength and toughness lies in the composite nature of the biological hard tissue and the utilization of specific microstructures. To obtain insight into the pathway of biomineralization of Emiliania huxleyi coccoliths, we examine intracrystalline nanostructural features of the coccolith calcite in combination with cell ultrastructural observations related to the formation of the calcite in the coccolith vesicle within the cell. With TEM diffraction and annular dark-field imaging, we prove the presence of planar imperfections in the calcite crystals such as planar mosaic block boundaries. As only minor misorientations occur, we attribute them to dislocation networks creating small-angle boundaries. Intracrystalline occluded biopolymers are not observed. Hence, in E. huxleyi calcite mosaicity is not caused by occluded biopolymers, as it is the case in extracellularly formed hard tissues of marine invertebrates, but by planar defects and dislocations which are typical for crystals formed by classical ion-by-ion growth mechanisms. Using cryo-preparation techniques for SEM and TEM, we found that the membrane of the coccolith vesicle and the outer membrane of the nuclear envelope are in tight proximity, with a well-controlled constant gap of ~4 nm between them. We describe this conspicuous connection as a not yet described interorganelle junction, the "nuclear envelope junction". The narrow gap of this junction likely facilitates transport of Ca 2+ ions from the nuclear envelope to the coccolith vesicle. On the basis of our observations, we propose that formation of the coccolith utilizes the nuclear envelope-endoplasmic reticulum Ca 2+ -store of the cell for the transport of Ca 2+ ions from the external medium to the coccolith vesicle and that E. huxleyi calcite forms by ion-by-ion growth rather than by a nanoparticle accretion mechanism. © 2017 Phycological Society of America.

EBSD in Antarctic and Greenland Ice

NASA Astrophysics Data System (ADS)

Weikusat, Ilka; Kuiper, Ernst-Jan; Pennock, Gill; Sepp, Kipfstuhl; Drury, Martyn

2017-04-01

Ice, particularly the extensive amounts found in the polar ice sheets, impacts directly on the global climate by changing the albedo and indirectly by supplying an enormous water reservoir that affects sea level change. The discharge of material into the oceans is partly controlled by the melt excess over snow accumulation, partly by the dynamic flow of ice. In addition to sliding over bedrock, an ice body deforms gravitationally under its own weight. In order to improve our description of this flow, ice microstructure studies are needed that elucidate the dominant deformation and recrystallization mechanisms involved. Deformation of hexagonal ice is highly anisotropic: ice is easily sheared in the basal plane and is about two orders of magnitude harder parallel to the c-axis. As dislocation creep is the dominant deformation mechanism in polar ice this strong anisotropy needs to be understood in terms of dislocation activity. The high anisotropy of the ice crystal is usually ascribed to a particular behaviour of dislocations in ice, namely the extension of dislocations into partials on the basal plane. Analysis of EBSD data can help our understanding of dislocation activity by characterizing subgrain boundary types thus providing a tool for comprehensive dislocation characterization in polar ice. Cryo-EBSD microstructure in combination with light microscopy measurements from ice core material from Antarctica (EPICA-DML deep ice core) and Greenland (NEEM deep ice core) are presented and interpreted regarding substructure identification and characterization. We examined one depth for each ice core (EDML: 656 m, NEEM: 719 m) to obtain the first comparison of slip system activity from the two ice sheets. The subgrain boundary to grain boundary threshold misorientation was taken to be 3-5° (Weikusat et al. 2011). EBSD analyses suggest that a large portion of edge dislocations with slip systems basal gliding on the basal plane were indeed involved in forming subgrain boundaries. However, an almost equal number of tilt subgrain boundaries were measured, involving dislocations gliding on non-basal planes (prism or prism slip). A few subgrain boundaries involving prism edge dislocation glide, as well as boundaries involving basal twist dislocation slip, were also identified. The finding that subgrain boundaries built up by dislocations gliding on non-basal planes are as frequent as those originating from basal plane slip is surprising and has impact on the discussion on rate-controlling processes for the ice flow descriptions of large ice masses with respect to sea-level evolution. Weikusat, I.; Miyamoto, A.; Faria, S. H.; Kipfstuhl, S.; Azuma, N. & Hondoh, T.: Subgrain boundaries in Antarctic ice quantified by X-ray Laue diffraction J. Glaciol., 2011, 57, 85-94

Study on Dynamic Strain Aging and Low-Cycle Fatigue of Stainless Steel in Ultra-Supercritical Unit

NASA Astrophysics Data System (ADS)

Hongwei, Zhou; Yizhu, He; Jizu, Lv; Sixian, Rao

Dynamic strain aging (DSA) and low-cycle fatigue (LCF) behavior of TP347H stainless steel in ultra-supercritical unit were investigated at 550-650 °C. All the LCF tests were carried out under a fully-reversed, total axial strain control mode at the total strain amplitude from ±0.2% to ±1.0%. The effects of DSA in cyclic stress response, microstructure evolution and fatigue fracture surfaces and fatigue life were investigated in detail. The results show that DSA occurs during tensile, which is manifested as serrated flow in tensile stress-strain curves. The apparent activation energy for appearing of serrations in tensile stress-strain curves was 270 kJ/mol. Pipe diffusion of substitutional solutes such as Cr and Nb along the dislocation core, and strong interactions between segregated solutes and dislocations are considered as the mechanism of DSA. DSA partly restricts dislocation cross-slip, and dislocation cross-slip and planar-slip happen simultaneously during LCF. A lot of planar structures form, which is due to dislocation gliding on the special plane. This localized deformation structures result in many crack initiation sites. Meanwhile, DSA hardening increases cyclic stress response, accelerating crack propagation, which reduces high temperature strain fatigue life of steel.

Symmetric Tilt Grain Boundaries of Synthetic Forsterite Bicrystals

NASA Astrophysics Data System (ADS)

Heinemann, S.; Wirth, R.; Dresen, G.

2002-12-01

{ indent1.5em skip0ex Structure and transport properties of grain boundaries in rocks are still poorly understood. For example, grain boundary diffusivity and mobility depend on orientation, and they are different for low and high angle grain boundaries. The transition from low to high angle grain boundaries in rock-forming minerals is not studied in detail, but a high angle grain boundary is commonly defined by a lattice misorientation of >10°-15°. To investigate the physical properties of olivine grain boundaries we produced a series of synthetic forsterite bicrystals with symmetric tilt grain boundaries by direct bonding [1,2]. For each bicrystal two oriented synthetic forsterite single crystals were joined at room temperature and annealed at 400°C for one week. All bicrystals were cut in two parts and one part was annealed further at 1650°C for 48h. The tilt axis of the boundary in the synthesized bicrystals is parallel to the a direction, and the tilt angles of the series range from 9° to 21°. Specimens were prepared for investigations in the transmission electron microscope (TEM) using focused ion beam (FIB) technique. High-resolution TEM investigations of symmetric tilt grain boundaries reveal dislocation arrays between undisturbed crystal regions in samples annealed at 400°C and 1650°C. This suggests that bonding of bicrystals occurred already below or at 400°C. The burgers vectors of the dislocations are parallel to c. Dislocation cores do not overlap up to a tilt angle of 21°. This indicates that for forsterite small angle grain boundaries exist up to tilt angles of 21°. The dislocation model of small angle grain boundaries can be applied and the observed dislocation spacings d are related to tilt angle θ and burgers vector length b by Franks formula [3]: d = b/(2sin(2/θ )) ~ b/θ . With tilt angles increasing from 9° to 21° the dislocation spacing decreased. Using Frank's equation and the observation that dislocations do not overlap at a misorientation of 21° allows to estimate the maximum radius of the dislocation cores, r0<1.4b.} {skip0ex \\small [1] Heinemann S et al. (2001) Phys Chem Minerals 28, 685 [2] Heinemann S et al. (2002) Beih Eur Mineral 14(1), 66 [3] Frank FC (1951) Pittsburgh Symposium on the Plastic Deformation of Solids. 150}

EBSD analysis of subgrain boundaries and dislocation slip systems in Antarctic and Greenland ice

NASA Astrophysics Data System (ADS)

Weikusat, Ilka; Kuiper, Ernst-Jan N.; Pennock, Gill M.; Kipfstuhl, Sepp; Drury, Martyn R.

2017-09-01

Ice has a very high plastic anisotropy with easy dislocation glide on basal planes, while glide on non-basal planes is much harder. Basal glide involves dislocations with the Burgers vector b = 〈a〉, while glide on non-basal planes can involve dislocations with b = 〈a〉, b = [c], and b = 〈c + a〉. During the natural ductile flow of polar ice sheets, most of the deformation is expected to occur by basal slip accommodated by other processes, including non-basal slip and grain boundary processes. However, the importance of different accommodating processes is controversial. The recent application of micro-diffraction analysis methods to ice, such as X-ray Laue diffraction and electron backscattered diffraction (EBSD), has demonstrated that subgrain boundaries indicative of non-basal slip are present in naturally deformed ice, although so far the available data sets are limited. In this study we present an analysis of a large number of subgrain boundaries in ice core samples from one depth level from two deep ice cores from Antarctica (EPICA-DML deep ice core at 656 m of depth) and Greenland (NEEM deep ice core at 719 m of depth). EBSD provides information for the characterization of subgrain boundary types and on the dislocations that are likely to be present along the boundary. EBSD analyses, in combination with light microscopy measurements, are presented and interpreted in terms of the dislocation slip systems. The most common subgrain boundaries are indicative of basal 〈a〉 slip with an almost equal occurrence of subgrain boundaries indicative of prism [c] or 〈c + a〉 slip on prism and/or pyramidal planes. A few subgrain boundaries are indicative of prism 〈a〉 slip or slip of 〈a〉 screw dislocations on the basal plane. In addition to these classical polygonization processes that involve the recovery of dislocations into boundaries, alternative mechanisms are discussed for the formation of subgrain boundaries that are not related to the crystallography of the host grain.The finding that subgrain boundaries indicative of non-basal slip are as frequent as those indicating basal slip is surprising. Our evidence of frequent non-basal slip in naturally deformed polar ice core samples has important implications for discussions on ice about plasticity descriptions, rate-controlling processes which accommodate basal glide, and anisotropic ice flow descriptions of large ice masses with the wider perspective of sea level evolution.

Reversal in the Size Dependence of Grain Rotation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Xiaoling; Tamura, Nobumichi; Mi, Zhongying

The conventional belief, based on the Read-Shockley model for the grain rotation mechanism, has been that smaller grains rotate more under stress due to the motion of grain boundary dislocations. However, in our high-pressure synchrotron Laue x-ray microdiffraction experiments, 70 nm nickel particles are found to rotate more than any other grain size. We infer that the reversal in the size dependence of the grain rotation arises from the crossover between the grain boundary dislocation-mediated and grain interior dislocation-mediated deformation mechanisms. The dislocation activities in the grain interiors are evidenced by the deformation texture of nickel nanocrystals. This new findingmore » reshapes our view on the mechanism of grain rotation and helps us to better understand the plastic deformation of nanomaterials, particularly of the competing effects of grain boundary and grain interior dislocations.« less

Reversal in the Size Dependence of Grain Rotation

DOE PAGES

Zhou, Xiaoling; Tamura, Nobumichi; Mi, Zhongying; ...

2017-03-01

The conventional belief, based on the Read-Shockley model for the grain rotation mechanism, has been that smaller grains rotate more under stress due to the motion of grain boundary dislocations. However, in our high-pressure synchrotron Laue x-ray microdiffraction experiments, 70 nm nickel particles are found to rotate more than any other grain size. We infer that the reversal in the size dependence of the grain rotation arises from the crossover between the grain boundary dislocation-mediated and grain interior dislocation-mediated deformation mechanisms. The dislocation activities in the grain interiors are evidenced by the deformation texture of nickel nanocrystals. This new findingmore » reshapes our view on the mechanism of grain rotation and helps us to better understand the plastic deformation of nanomaterials, particularly of the competing effects of grain boundary and grain interior dislocations.« less

A scanning defect mapping system for semiconductor characterization

NASA Technical Reports Server (NTRS)

Sopori, Bushnan L.

1994-01-01

We have developed an optical scanning system that generates maps of the spatial distributions of defects in single and polycrystalline silicon wafers. This instrument, called Scanning Defect Mapping System, utilizes differences in the scattering characteristics of dislocation etch pits and grain boundaries from a defect-etched sample to identify and count them. This system simultaneously operates in the dislocation mode and the grain boundary (GB) mode. In the 'dislocation mode,' the optical scattering from the etch pits is used to statistically count dislocations, while ignoring the GB's. Likewise, in the 'grain boundary mode' the system only recognizes the local scattering from the GB's to generate grain boundary distributions. The information generated by this instrument is valuable for material quality control, identifying mechanisms of defect generation and the nature of thermal stresses during the crystal growth, and the solar cell process design.

EBIC/TEM investigations of defects in solar silicon ribbon materials

NASA Technical Reports Server (NTRS)

Ast, D. G.

1981-01-01

Transmission electron microscopy was used to investigate the defect structure of edge defined film growth (EFG) material, web dentritic ribbons (WEB), and ribbon to ribbon recrystallized material (RTR). The most common defects in all these materials are coherent first order twin boundaries. These coherent twins can be very thin, a few atomic layers. Bundles of the twins which contain odd numbers of twins will in optical images appear as a seemingly single first twin boundary. First-order coherent twin boundaries are not electrically active, except at locations where they contain intrinsic (grain boundary) dislocations. These dislocations take up small deviations from the ideal twin relation and play the same role in twin boundaries as conventional and play the some role in twin boundaries as conventional edge and screw dislocations in small angle tilt and twist boundaries.

Microstructurally Based Prediction of High Strain Failure Modes in Crystalline Solids

DTIC Science & Technology

2016-07-05

SECURITY CLASSIFICATION OF: New three-dimensional dislocation-density based crystalline plasticity formulations was used with grain-boundary (GB...Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 High strain-rate; failure, crsytalline plasticity , dislocation-density...Solids Report Title New three-dimensional dislocation-density based crystalline plasticity formulations was used with grain-boundary (GB) kinematic

Strengthening via deformation twinning in a nickel alloy

DOE PAGES

Shaw, Leon L.; Villegas, Juan; Huang, Jian-Yu; ...

2007-07-01

In this study, nanograins and nanotwins are produced in specimens using one processing technique to allow direct comparison in their nanohardnesses. It is shown that the hardness of nanotwins can be close to the lower end of the hardness of nanograins. The resistance of nanotwins to dislocation movement is explained based on elastic interactions between the incident 60° dislocation and the product dislocations. The latter includes one Shockley partial at the twin boundary and one 60° dislocation in the twinned region. The analysis indicates that a resolved shear stress of at least 1.24 GPa is required for a 60° dislocationmore » to pass across a twin boundary in the nickel alloy investigated. It is this high level of the required shear stress coupled with a limited number of dislocations that can be present between two adjacent twin boundaries that provides nanotwins with high resistance to dislocation movement. The model proposed is corroborated by the detailed analysis of high-resolution transmission electron microscopy.« less

Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kolluri, Kedarnath; Martinez Saez, Enrique; Uberuaga, Blas Pedro

Interfaces, grain boundaries, and dislocations are known to have significant impact on the transport properties of materials. Even so, it is still not clear how the structure of interfaces influences the mobility and concentration of carriers that are responsible for transport. Using low angle twist grain boundaries in MgO as a model system, we examine the structural and kinetic properties of vacancies. These boundaries are characterized by a network of screw dislocations. Vacancies of both types, Mg and O, are strongly attracted to the dislocation network, residing preferentially at the misfit dislocation intersections (MDIs). However, the vacancies can lower theirmore » energy by splitting into two parts, which then repel each other along the dislocation line between two MDIs, further lowering their energy. This dissociated structure has important consequences for transport, as the free energy of the dissociated vacancies decreases with decreasing twist angle, leading to an increase in the net migration barrier for diffusion as revealed by molecular dynamics simulations. Similar behavior is observed in BaO and NaCl, highlighting the generality of the behavior. Finally, we analyze the structure of the dissociated vacancies as a pair of jogs on the dislocation and construct a model containing electrostatic and elastic contributions that qualitatively describe the energetics of the dissociated vacancy. Our results represent the first validation of a mechanism for vacancy dissociation on screw dislocations in ionic materials first discussed by Thomson and Balluffi in 1962.« less

Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds

DOE PAGES

Kolluri, Kedarnath; Martinez Saez, Enrique; Uberuaga, Blas Pedro

2018-03-05

Interfaces, grain boundaries, and dislocations are known to have significant impact on the transport properties of materials. Even so, it is still not clear how the structure of interfaces influences the mobility and concentration of carriers that are responsible for transport. Using low angle twist grain boundaries in MgO as a model system, we examine the structural and kinetic properties of vacancies. These boundaries are characterized by a network of screw dislocations. Vacancies of both types, Mg and O, are strongly attracted to the dislocation network, residing preferentially at the misfit dislocation intersections (MDIs). However, the vacancies can lower theirmore » energy by splitting into two parts, which then repel each other along the dislocation line between two MDIs, further lowering their energy. This dissociated structure has important consequences for transport, as the free energy of the dissociated vacancies decreases with decreasing twist angle, leading to an increase in the net migration barrier for diffusion as revealed by molecular dynamics simulations. Similar behavior is observed in BaO and NaCl, highlighting the generality of the behavior. Finally, we analyze the structure of the dissociated vacancies as a pair of jogs on the dislocation and construct a model containing electrostatic and elastic contributions that qualitatively describe the energetics of the dissociated vacancy. Our results represent the first validation of a mechanism for vacancy dissociation on screw dislocations in ionic materials first discussed by Thomson and Balluffi in 1962.« less

Defect character at grain boundary facet junctions: Analysis of an asymmetric Σ = 5 grain boundary in Fe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Medlin, D. L.; Hattar, K.; Zimmerman, J. A.

Grain boundaries often develop faceted morphologies in systems for which the interfacial free energy depends on the boundary inclination. Although the mesoscale thermodynamic basis for such morphological evolution has been extensively studied, the influence of line defects, such as secondary grain boundary dislocations, on the facet configurations has not been thoroughly explored. In this paper, through a combination of atomistic simulations and electron microscopic observations, we examine in detail the structure of an asymmetric Σ = 5 [001] grain boundary in well-annealed, body-centered cubic (BCC) Fe. The observed boundary forms with a hill-and-valley morphology composed of nanoscale {310} and {210}more » facets. Our analysis clarifies the atomic structure of the {310}/{210} facet junctions and identifies the presence of an array of secondary grain boundary dislocations that are localized to these junctions. Analysis of the Burgers vectors of the grain boundary dislocations, which are of type (1/5)<310> and (1/5)<120>, shows that the defect density is consistent with that required to accommodate a small observed angular deviation from the exact Σ = 5 orientation relationship. As a result, these observations and analysis suggest a crucial role for secondary grain boundary dislocations in dictating the length-scale of grain boundary facets, a consideration which has not been included in prior analyses of facet evolution and equilibrium facet length.« less

Defect character at grain boundary facet junctions: Analysis of an asymmetric Σ = 5 grain boundary in Fe

DOE PAGES

Medlin, D. L.; Hattar, K.; Zimmerman, J. A.; ...

2016-11-16

Grain boundaries often develop faceted morphologies in systems for which the interfacial free energy depends on the boundary inclination. Although the mesoscale thermodynamic basis for such morphological evolution has been extensively studied, the influence of line defects, such as secondary grain boundary dislocations, on the facet configurations has not been thoroughly explored. In this paper, through a combination of atomistic simulations and electron microscopic observations, we examine in detail the structure of an asymmetric Σ = 5 [001] grain boundary in well-annealed, body-centered cubic (BCC) Fe. The observed boundary forms with a hill-and-valley morphology composed of nanoscale {310} and {210}more » facets. Our analysis clarifies the atomic structure of the {310}/{210} facet junctions and identifies the presence of an array of secondary grain boundary dislocations that are localized to these junctions. Analysis of the Burgers vectors of the grain boundary dislocations, which are of type (1/5)<310> and (1/5)<120>, shows that the defect density is consistent with that required to accommodate a small observed angular deviation from the exact Σ = 5 orientation relationship. As a result, these observations and analysis suggest a crucial role for secondary grain boundary dislocations in dictating the length-scale of grain boundary facets, a consideration which has not been included in prior analyses of facet evolution and equilibrium facet length.« less

Fatigue damage evaluation of austenitic stainless steel using nonlinear ultrasonic waves in low cycle regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jianfeng; Xuan, Fu-Zhen, E-mail: fzxuan@ecust.edu.cn

The interrupted low cycle fatigue test of austenitic stainless steel was conducted and the dislocation structure and fatigue damage was evaluated subsequently by using both transmission electron microscope and nonlinear ultrasonic wave techniques. A “mountain shape” correlation between the nonlinear acoustic parameter and the fatigue life fraction was achieved. This was ascribed to the generation and evolution of planar dislocation structure and nonplanar dislocation structure such as veins, walls, and cells. The “mountain shape” correlation was interpreted successfully by the combined contribution of dislocation monopole and dipole with an internal-stress dependent term of acoustic nonlinearity.

Quantitative analysis of dislocation arrangements induced by electromigration in a passivated Al (0.5 wt % Cu) interconnect

NASA Astrophysics Data System (ADS)

Barabash, R. I.; Ice, G. E.; Tamura, N.; Valek, B. C.; Bravman, J. C.; Spolenak, R.; Patel, J. R.

2003-05-01

Electromigration during accelerated testing can induce plastic deformation in apparently undamaged Al interconnect lines as recently revealed by white beam scanning x-ray microdiffraction. In the present article, we provide a first quantitative analysis of the dislocation structure generated in individual micron-sized Al grains during an in situ electromigration experiment. Laue reflections from individual interconnect grains show pronounced streaking during the early stages of electromigration. We demonstrate that the evolution of the dislocation structure during electromigration is highly inhomogeneous and results in the formation of unpaired randomly distributed dislocations as well as geometrically necessary dislocation boundaries. Approximately half of all unpaired dislocations are grouped within the walls. The misorientation created by each boundary and density of unpaired individual dislocations is determined. The origin of the observed plastic deformation is considered in view of the constraints for dislocation arrangements under the applied electric field during electromigration.

Modelling crystal plasticity by 3D dislocation dynamics and the finite element method: The Discrete-Continuous Model revisited

NASA Astrophysics Data System (ADS)

Vattré, A.; Devincre, B.; Feyel, F.; Gatti, R.; Groh, S.; Jamond, O.; Roos, A.

2014-02-01

A unified model coupling 3D dislocation dynamics (DD) simulations with the finite element (FE) method is revisited. The so-called Discrete-Continuous Model (DCM) aims to predict plastic flow at the (sub-)micron length scale of materials with complex boundary conditions. The evolution of the dislocation microstructure and the short-range dislocation-dislocation interactions are calculated with a DD code. The long-range mechanical fields due to the dislocations are calculated by a FE code, taking into account the boundary conditions. The coupling procedure is based on eigenstrain theory, and the precise manner in which the plastic slip, i.e. the dislocation glide as calculated by the DD code, is transferred to the integration points of the FE mesh is described in full detail. Several test cases are presented, and the DCM is applied to plastic flow in a single-crystal Nickel-based superalloy.

Atomistic Simulation of the Rate-Dependent Ductile-to-Brittle Failure Transition in Bicrystalline Metal Nanowires.

PubMed

Tao, Weiwei; Cao, Penghui; Park, Harold S

2018-02-14

The mechanical properties and plastic deformation mechanisms of metal nanowires have been studied intensely for many years. One of the important yet unresolved challenges in this field is to bridge the gap in properties and deformation mechanisms reported for slow strain rate experiments (∼10 -2 s -1 ), and high strain rate molecular dynamics (MD) simulations (∼10 8 s -1 ) such that a complete understanding of strain rate effects on mechanical deformation and plasticity can be obtained. In this work, we use long time scale atomistic modeling based on potential energy surface exploration to elucidate the atomistic mechanisms governing a strain-rate-dependent incipient plasticity and yielding transition for face centered cubic (FCC) copper and silver nanowires. The transition occurs for both metals with both pristine and rough surfaces for all computationally accessible diameters (<10 nm). We find that the yield transition is induced by a transition in the incipient plastic event from Shockley partials nucleated on primary slip systems at MD strain rates to the nucleation of planar defects on non-Schmid slip planes at experimental strain rates, where multiple twin boundaries and planar stacking faults appear in copper and silver, respectively. Finally, we demonstrate that, at experimental strain rates, a ductile-to-brittle transition in failure mode similar to previous experimental studies on bicrystalline silver nanowires is observed, which is driven by differences in dislocation activity and grain boundary mobility as compared to the high strain rate case.

HR-EBSD as a new tool for quantifying geometrically necessary dislocations in quartz: Application to chessboard subgrain boundaries

NASA Astrophysics Data System (ADS)

Wallis, D.; Parsons, A. J.; Hansen, L. N.

2017-12-01

Chessboard subgrains in quartz, with boundaries composed of {m}[c] edge dislocations, are widely used as evidence for high-temperature deformation and have been suggested to form only in β-quartz. However, the origins and dislocation structure of chessboard subgrains remain poorly constrained and, without precise constraints on axes of misorientations across subgrain boundaries, other subgrain types formed at lower temperatures can be misidentified as chessboard subgrains. The technique most commonly employed to investigate subgrain structures, electron backscatter diffraction, can only resolve misorientation angles and axes for a portion of the substructure. This limitation hinders detailed interpretation of the dislocation types, densities, and processes that generate characteristic subgrain structures. We overcome these limitations by employing high-angular resolution electron backscatter diffraction (HR-EBSD), which employs cross-correlation of diffraction patterns to achieve angular resolution on the order of 0.01° with well-constrained misorientation axes. We analyse chessboard subgrains in samples from the Greater Himalayan Sequence, Nepal, which were deformed along well constrained pressure-temperature paths confined to the stability field of α-quartz. HR-EBSD analysis demonstrates that the subgrain boundaries consist of two sets. One set consists primarily of {m}[c] edge dislocations and the other consists of dislocations primarily with Burgers vectors. Apparent densities of geometrically necessary dislocations vary from > 1013 m-2 within some subgrain boundaries to < 1012 m-2 within subgrain interiors. This analysis provides new insight into the structure of chessboard subgrain boundaries, and a new tool to distinguish them from superficially similar deformation microstructures formed by other dislocation types at lower temperatures. Application of HR-EBSD to quartz from the Greater Himalayan Sequence confirms the activity of {m}[c] slip in the α-quartz stability field and demonstrates that formation of chessboard subgrains is not restricted to the stability field of β-quartz. Most importantly, this study demonstrates the potential of HR-EBSD as an improved method for analysis of quartz microstructures used as indicators of deformation conditions.

Three-dimensional interaction and movements of various dislocations in anisotropic bicrystals with semicoherent interfaces

NASA Astrophysics Data System (ADS)

Vattré, A.; Pan, E.

2018-07-01

Lattice dislocation interactions with semicoherent interfaces are investigated by means of anisotropic field solutions in metallic homo- and hetero-structures. The present framework is based on the mathematically elegant and computationally powerful Stroh formalism, combining further with the Fourier integral and series transforms, which cover different shapes and dimensions of various extrinsic and intrinsic dislocations. Two-dimensional equi-spaced arrays of straight lattice dislocations and finite arrangements of piled-up dislocations as well as any polygonal and elliptical dislocation loops in three dimensions are considered using a superposition scheme. Self, image and Peach-Koehler forces are derived to compute the equilibrium dislocation positions in pile-ups, including the internal structures and energetics of the interfacial dislocation networks. For illustration, the effects due to the elastic and misfit mismatches are discussed in the pure misfit Au/Cu and heterophase Cu/Nb systems, while discrepancies resulting from the approximation of isotropic elasticity are clearly exhibited. These numerical examples not only feature and enhance the existing works in anisotropic bimaterials, but also promote a novel opportunity of analyzing the equilibrium shapes of planar glide dislocation loops at nanoscale.

The rigidity and mobility of screw dislocations in a thin film

NASA Astrophysics Data System (ADS)

Wang, Fei

2018-07-01

An equation of screw dislocations in a thin film is derived for arbitrary boundary conditions. The boundary conditions can be the free surface, the fixed surface or the gradient loading imposed on the surface. The new equation makes it possible to study changes in the dislocation structure under various gradient stress applied to the surface. The rigidity and mobility of screw dislocations in a thin film are explored by using the equation. It is found that the screw dislocation core in a thin film is like a Hookean body with a specific shear stress applied to the surface. Free-surface effects on the Peierls stress are investigated and compared with previous studies. An abnormal behavior of the Peierls stress of screw dislocations in a soft-inclusion film between two rigid films is predicted theoretically.

Interacting effects of strengthening and twin boundary migration in nanotwinned materials

NASA Astrophysics Data System (ADS)

Joshi, Kartikey; Joshi, Shailendra P.

Twin boundaries play a governing role in the mechanical characteristics of nanotwinned materials. They act as yield strengthening agents by offering resistance to non-coplanar dislocation slip. Twin boundary migration may cause yield softening while also enhancing the strain hardening response. In this work, we investigate the interaction between strengthening and twin boundary migration mechanisms by developing a length-scale dependent crystal plasticity framework for face-centered-cubic nanotwinned materials. The crystal plasticity model incorporates strengthening mechanisms due to dislocation pile-up via slip and slip-rate gradients and twin boundary migration via source-based twin partial nucleation and lattice dislocation-twin boundary interaction. The coupled effect of the load orientation and initial twin size on the speed of twin boundary is discussed and an expression for the same is proposed in terms of relevant material parameters. The efficacy of finite element simulations and the analytical expression in predicting evolution of nanotwinned microstructures comprising size and spatial distributions of twins is demonstrated.

Recovery of strain-hardening rate in Ni-Si alloys.

PubMed

Yang, C L; Zhang, Z J; Cai, T; Zhang, P; Zhang, Z F

2015-10-21

In this study, the recovery of strain-hardening rate (RSHR) was discovered for the first time in polycrystalline materials (Ni-Si alloys) that have only dislocation activities during tensile test. Detailed microstructure characterizations show that the activation of dislocations in the secondary slip systems during tensile deformation is the major reason for this RSHR. By taking into account other metals that also exhibit RSHR during tension, a more general mechanism for the RSHR was proposed, i.e. the occurrence of a sharp decrease of dislocation mean free path (Λ) during plastic deformation, caused by either planar defects or linear defects.

Recovery of strain-hardening rate in Ni-Si alloys

PubMed Central

Yang, C. L.; Zhang, Z. J.; Cai, T.; Zhang, P.; Zhang, Z. F.

2015-01-01

In this study, the recovery of strain-hardening rate (RSHR) was discovered for the first time in polycrystalline materials (Ni-Si alloys) that have only dislocation activities during tensile test. Detailed microstructure characterizations show that the activation of dislocations in the secondary slip systems during tensile deformation is the major reason for this RSHR. By taking into account other metals that also exhibit RSHR during tension, a more general mechanism for the RSHR was proposed, i.e. the occurrence of a sharp decrease of dislocation mean free path (Λ) during plastic deformation, caused by either planar defects or linear defects. PMID:26487419

Recovery of strain-hardening rate in Ni-Si alloys

NASA Astrophysics Data System (ADS)

Yang, C. L.; Zhang, Z. J.; Cai, T.; Zhang, P.; Zhang, Z. F.

2015-10-01

In this study, the recovery of strain-hardening rate (RSHR) was discovered for the first time in polycrystalline materials (Ni-Si alloys) that have only dislocation activities during tensile test. Detailed microstructure characterizations show that the activation of dislocations in the secondary slip systems during tensile deformation is the major reason for this RSHR. By taking into account other metals that also exhibit RSHR during tension, a more general mechanism for the RSHR was proposed, i.e. the occurrence of a sharp decrease of dislocation mean free path (Λ) during plastic deformation, caused by either planar defects or linear defects.

Dislocation creep accommodated Grain Boundary Sliding: A high strain rate/low temperature deformation mechanism in calcite ultramylonites

NASA Astrophysics Data System (ADS)

Rogowitz, Anna; Grasemann, Bernhard

2014-05-01

Grain boundary sliding (GBS) is an important grain size sensitive deformation mechanism that is often associated with extreme strain localization and superplasticity. Another mechanism has to operate simultaneously to GBS in order to prevent overlaps and voids between sliding grains. One of the most common accommodating mechanisms is diffusional creep but, recently, dislocation creep has been reported to operate simultaneous to GBS. Due to the formation of a flanking structure in nearly pure calcite marble on Syros (Cyclades, Greece) at lower greenschist facies conditions, an extremely fine grained ultramylonite developed. The microstructure of the layer is characterized by (1) calcite grains with an average grain size of 3.6 µm (developed by low temperature/high strain rate grain boundary migration recrystallization, BLG), (2) grain boundary triple junctions with nearly 120° angles and (3) small cavities preferentially located at triple junctions and at grain boundaries in extension. These features suggest that the dominant deformation mechanism was GBS. In order to get more information on the accommodation mechanism detailed microstructural and textural analyses have been performed on a FEI Quanta 3D FEG instrument equipped with an EDAX Digiview IV EBSD camera. The misorientation distribution curves for correlated and uncorrelated grains follow almost perfect the calculated theoretical curve for a random distribution, which is typical for polycrystalline material deformed by GBS. However, the crystallographic preferred orientation indicates that dislocation creep might have operated simultaneously. We also report Zener-Stroh cracks resulting from dislocation pile up, indicating that dislocation movement was active. We, therefore, conclude that the dominant deformation mechanism was dislocation creep accommodated grain boundary sliding. This is consistent with the observed grain size range that plots at the field boundary between grain size insensitive and grain size sensitive creep, in a deformation mechanism map for calcite.

TEM characterization of planar defects in massively transformed TiAl alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, X.D.; Wiezorek, J.M.K.; Fraser, H.L.

1997-12-31

The microstructure of a massively transformed Ti-49at.%Al alloy has been studied by conventional transmission electron microscopy (CTEM) and high resolution TEM (HREM). A high density of planar defects, namely complex anti-phase domain boundaries (CAPDB) and thermal micro-twins (TMT) have been observed. CTEM images and diffraction patterns showed that two anti-phase related {gamma}-matrix domains were generally separated by a thin layer of a 90{degree}-domain, for which the c-axis is rotated 90{degree} over a common cube axis with respect to those of the {gamma}-matrix domains. HREM confirmed the presence of two crystallographically different types of 90{degree}-domains being associated with the CAPDB. Furthermore,more » interactions between the CAPDB and TMT have been observed. Local faceting of the generally wavy, non-crystallographic CAPDB parallel to the {l_brace}111{r_brace}-twinning planes occurred due to interaction with the TMT. The relaxation of the CAPDB onto {l_brace}111{r_brace} required diffusion which is proposed to be enhanced locally in the presence of the dislocations associated with the formation of TMT during the massive transformation.« less

Low defect InGaAs quantum well selectively grown by metal organic chemical vapor deposition on Si(100) 300 mm wafers for next generation non planar devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cipro, R.; Gorbenko, V.; Univ. Grenoble Alpes, F-38000, France CEA-LETI, MINATEC Campus, F-38054 Grenoble

2014-06-30

Metal organic chemical vapor deposition of GaAs, InGaAs, and AlGaAs on nominal 300 mm Si(100) at temperatures below 550 °C was studied using the selective aspect ratio trapping method. We clearly show that growing directly GaAs on a flat Si surface in a SiO{sub 2} cavity with an aspect ratio as low as 1.3 is efficient to completely annihilate the anti-phase boundary domains. InGaAs quantum wells were grown on a GaAs buffer and exhibit room temperature micro-photoluminescence. Cathodoluminescence reveals the presence of dark spots which could be associated with the presence of emerging dislocation in a direction parallel to the cavity. Themore » InGaAs layers obtained with no antiphase boundaries are perfect candidates for being integrated as channels in n-type metal oxide semiconductor field effect transistor (MOSFET), while the low temperatures used allow the co-integration of p-type MOSFET.« less

First principles determination of dislocation properties.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hamilton, John C.

2003-12-01

This report details the work accomplished on first principles determination of dislocation properties. It contains an introduction and three chapters detailing three major accomplishments. First, we have used first principle calculations to determine the shear strength of an aluminum twin boundary. We find it to be remarkably small ({approx}17 mJ/m{sup 2}). This unexpected result is explained and will likely pertain for many other grain boundaries. Second, we have proven that the conventional explanation for finite grain boundary facets is wrong for a particular aluminum grain boundary. Instead of finite facets being stabilized by grain boundary stress, we find them tomore » originate from kinetic effects. Finally we report on a new application of the Frenkel-Kontorova model to understand reconstructions of (100) type surfaces. In addition to the commonly accepted formation of rectangular dislocation arrays, we find numerous other possible solutions to the model including hexagonal reconstructions and a clock-rotated structure.« less

Relaxation of the residual defect structure in deformed polycrystals under ultrasonic action

NASA Astrophysics Data System (ADS)

Murzaev, R. T.; Bachurin, D. V.; Nazarov, A. A.

2017-07-01

Using numerical computer simulation, the behavior of disordered dislocation systems under the action of monochromatic standing sound wave has been investigated in the grain of the model two-dimensional polycrystal containing nonequilibrium grain boundaries. It has been found that the presence of grain boundaries markedly affects the behavior of dislocations. The relaxation process and changes in the level of internal stresses caused by the rearrangement of the dislocation structure due to the ultrasonic action have been studied.

Orientation influence on grain size-effects in ultrafine-grained magnesium

DOE PAGES

Fan, Haidong; Aubry, Sylvie; Arsenlis, A.; ...

2014-11-08

The mechanical behavior of ultrafine-grained magnesium was studied by discrete dislocation dynamics (DDD) simulations. Our results show basal slip yields a strong size effect, while prismatic and pyramidal slips produce a weak one. We developed a new size-strength model that considers dislocation transmission across grain boundaries. Good agreement between this model, current DDD simulations and previous experiments is observed. These results reveal that the grain size effect depends on 3 factors: Peierls stress, dislocation source strength and grain boundary strength.

Impurity effects on the grain boundary cohesion in copper

NASA Astrophysics Data System (ADS)

Li, Yunguo; Korzhavyi, Pavel A.; Sandström, Rolf; Lilja, Christina

2017-12-01

Segregated impurities at grain boundaries can dramatically change the mechanical behavior of metals, while the mechanism is still obscure in some cases. Here, we suggest a unified approach to investigate segregation and its effects on the mechanical properties of polycrystalline alloys using the example of 3 s p impurities (Mg, Al, Si, P, or S) at a special type Σ 5 (310 )[001 ] tilt grain boundary in Cu. We show that for these impurities segregating to the grain boundary, the strain contribution to the work of grain boundary decohesion is small and that the chemical contribution correlates with the electronegativity difference between Cu and the impurity. The strain contribution to the work of dislocation emission is calculated to be negative, while the chemical contribution is calculated to be always positive. Both the strain and chemical contributions to the work of dislocation emission generally become weaker with the increasing electronegativity from Mg to S. By combining these contributions together, we find, in agreement with experimental observations, that a strong segregation of S can reduce the work of grain boundary separation below the work of dislocation emission, thus embrittling Cu, while such an embrittlement cannot be produced by a P segregation because it lowers the energy barrier for dislocation emission relatively more than for work separation.

Structure of A-C Type Intervariant Interface in Nonmodulated Martensite in a Ni-Mn-Ga Alloy.

PubMed

Ouyang, S; Yang, Y Q; Han, M; Xia, Z H; Huang, B; Luo, X; Zhao, G M; Chen, Y X

2016-07-06

The structure of A-C type intervariant interface in nonmodulated martensite in the Ni54Mn25Ga21 alloy was studied using high resolution transmission electron microscopy. The A-C interface is between the martensitic variants A and C, each of which has a nanoscale substructure of twin-related lamellae. According to their different thicknesses, the nanoscale lamellae in each variant can be classified into major and minor lamellae. It is the boundaries between these lamellae in different variants that constitute the A-C interface, which is thus composed of major-major, minor-minor, and major-minor lamellar boundaries. The volume fraction of the minor lamellae, λ, plays an important role in the structure of A-C interfaces. For major-major and minor-minor lamellar boundaries, they are symmetrical or asymmetrical tilt boundaries; for major-minor boundary, as λ increases, it changes from a symmetrical tilt boundary to two asymmetrical microfacets. Moreover, both lattice and misfit dislocations were observed in the A-C interfaces. On the basis of experimental observations and dislocation theory, we explain how different morphologies of the A-C interface are formed and describe the formation process of the A-C interfaces from λ ≈ 0 to λ ≈ 0.5 in terms of dislocation-boundary interaction, and we infer that low density of interfacial dislocations would lead to high mobility of the A-C interface.

Effects of Grain Size and Twin Layer Thickness on Crack Initiation at Twin Boundaries.

PubMed

Zhou, Piao; Zhou, Jianqiu; Zhu, Yongwei; Jiang, E; Wang, Zikun

2018-04-01

A theoretical model to explore the effect on crack initiation of nanotwinned materials was proposed based on the accumulation of dislocations at twin boundaries. First, a critical cracking initiation condition was established considering the number of dislocations pill-up at TBs, grain size and twin layer thickness, and a semi-quantitative relationship between the crystallographic orientation and the stacking fault energy was built. In addition, the number of dislocations pill-up was described by introducing the theory of strain gradient. Based on this model, the effects of grain size and twin lamellae thickness on dislocation density and crack initiation at twin boundaries were also discussed. The simulation results demonstrated that the crack initiation resistance can be improved by decreasing the grain size and increasing the twin lamellae, which keeps in agreement with recent experimental findings reported in the literature.

Heterogeneous dislocation loop formation near grain boundaries in a neutron-irradiated commercial FeCrAl alloy

NASA Astrophysics Data System (ADS)

Field, Kevin G.; Briggs, Samuel A.; Hu, Xunxiang; Yamamoto, Yukinori; Howard, Richard H.; Sridharan, Kumar

2017-01-01

FeCrAl alloys are an attractive class of materials for nuclear power applications because of their increased environmental compatibility compared with more traditional nuclear materials. Preliminary studies into the radiation tolerance of FeCrAl alloys under accelerated neutron testing between 300 and 400 °C have shown post-irradiation microstructures containing dislocation loops and a Cr-rich α‧ phase. Although these initial studies established the post-irradiation microstructures, there was little to no focus on understanding the influence of pre-irradiation microstructures on this response. In this study, a well-annealed commercial FeCrAl alloy, Alkrothal 720, was neutron irradiated to 1.8 displacements per atom (dpa) at 382 °C and then the effect of random high-angle grain boundaries on the spatial distribution and size of a〈100〉 dislocation loops, a/2〈111〉 dislocation loops, and black dot damage was analyzed using on-zone scanning transmission electron microscopy. Results showed a clear heterogeneous dislocation loop formation with a/2〈111〉 dislocation loops showing an increased number density and size, black dot damage showing a significant number density decrease, and a〈100〉 dislocation loops exhibiting an increased size in the vicinity of the grain boundary. These results suggest the importance of the pre-irradiation microstructure and, specifically, defect sink density spacing to the radiation tolerance of FeCrAl alloys.

Defect mapping system

DOEpatents

Sopori, Bhushan L.

1995-01-01

Apparatus for detecting and mapping defects in the surfaces of polycrystalline materials in a manner that distinguishes dislocation pits from grain boundaries includes a laser for illuminating a wide spot on the surface of the material, a light integrating sphere with apertures for capturing light scattered by etched dislocation pits in an intermediate range away from specular reflection while allowing light scattered by etched grain boundaries in a near range from specular reflection to pass through, and optical detection devices for detecting and measuring intensities of the respective intermediate scattered light and near specular scattered light. A center blocking aperture or filter can be used to screen out specular reflected light, which would be reflected by nondefect portions of the polycrystalline material surface. An X-Y translation stage for mounting the polycrystalline material and signal processing and computer equipment accommodate rastor mapping, recording, and displaying of respective dislocation and grain boundary defect densities. A special etch procedure is included, which prepares the polycrystalline material surface to produce distinguishable intermediate and near specular light scattering in patterns that have statistical relevance to the dislocation and grain boundary defect densities.

Defect mapping system

DOEpatents

Sopori, B.L.

1995-04-11

Apparatus for detecting and mapping defects in the surfaces of polycrystalline materials in a manner that distinguishes dislocation pits from grain boundaries includes a laser for illuminating a wide spot on the surface of the material, a light integrating sphere with apertures for capturing light scattered by etched dislocation pits in an intermediate range away from specular reflection while allowing light scattered by etched grain boundaries in a near range from specular reflection to pass through, and optical detection devices for detecting and measuring intensities of the respective intermediate scattered light and near specular scattered light. A center blocking aperture or filter can be used to screen out specular reflected light, which would be reflected by nondefect portions of the polycrystalline material surface. An X-Y translation stage for mounting the polycrystalline material and signal processing and computer equipment accommodate rastor mapping, recording, and displaying of respective dislocation and grain boundary defect densities. A special etch procedure is included, which prepares the polycrystalline material surface to produce distinguishable intermediate and near specular light scattering in patterns that have statistical relevance to the dislocation and grain boundary defect densities. 20 figures.

Slip, twinning, and fracture at a grain boundary in the L1/sub 2/ ordered structure: A. sigma. = 9 tilt boundary

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoo, M.H.; King, A.H.

The role of interaction between slip dislocations and a ..sigma.. = 9 tilt boundary in localized microplastic deformation, cleavage, or intergranular fracture in the L1/sub 2/ ordered structure has been analyzed by using the anisotropic elasticity theory of dislocations and fracture. Screw superpartials cross slip easily at the boundary onto the (11-bar1) and the (001) planes at low and high temperatures, respectively. Transmission of primary slip dislocations onto the conjugate slip system occurs with a certain degree of difficulty, which is eased by localized disordering. When the transmission is impeded, cleavage fracture on the (1-bar11) plane is predicted to occur,more » not intergranular fracture, unless a symmetric double pileup occurs simultaneously. Absorption (or emission) of superpartials occurs only when the boundary region is disordered. Slip initiation from pre-existing sources near the boundary can occur under the local stress concentration. Implications of the present result on the inherent brittleness of grain boundaries in Ni/sub 3/ Al and its improvement by boron segregation are discussed.« less

Three-dimensional evaluation of gettering ability for oxygen atoms at small-angle tilt boundaries in Czochralski-grown silicon crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ohno, Yutaka, E-mail: yutakaohno@imr.tohoku.ac.jp; Inoue, Kaihei; Fujiwara, Kozo

2015-06-22

Three-dimensional distribution of oxygen atoms at small-angle tilt boundaries (SATBs) in Czochralski-grown p-type silicon ingots was investigated by atom probe tomography combined with transmission electron microscopy. Oxygen gettering along edge dislocations composing SATBs, post crystal growth, was observed. The gettering ability of SATBs would depend both on the dislocation strain and on the dislocation density. Oxygen atoms would agglomerate in the atomic sites under the tensile hydrostatic stress larger than about 2.0 GPa induced by the dislocations. It was suggested that the density of the atomic sites, depending on the tilt angle of SATBs, determined the gettering ability of SATBs.

Softening due to disordered grain boundaries in nanocrystalline Co.

PubMed

Yuasa, Motohiro; Hakamada, Masataka; Nakano, Hiromi; Mabuchi, Mamoru; Chino, Yasumasa

2013-08-28

Nanocrystalline Co consisting of fcc and hcp phases was processed by electrodeposition, and its mechanical properties were investigated by hardness tests. In addition, high-resolution transmission electron microscopy observations and molecular dynamics (MD) simulations were performed to investigate the grain boundary structure and dislocation nucleation from the grain boundaries. A large amount of disorders existed at the grain boundaries and stacking faults were formed from the grain boundaries in the as-deposited Co specimen. The as-deposited specimen showed a lower hardness than did the annealed specimen, although the grain size of the former was smaller than that of the latter. The activation volume of the as-deposited specimen (=1.5b(3)) was lower than that of the annealed specimen (=50b(3)), thus indicating that nucleation of dislocations from grain boundaries is more active in the as-deposited specimen than in the annealed specimens. The MD simulations showed that dislocation nucleation was closely related to a change in the defect structures at the boundary. Therefore, it is suggested that a significant amount of defects enhance changes in the defect structures at the boundary, resulting in softening of the as-deposited specimen.

Softening due to disordered grain boundaries in nanocrystalline Co

NASA Astrophysics Data System (ADS)

Yuasa, Motohiro; Hakamada, Masataka; Nakano, Hiromi; Mabuchi, Mamoru; Chino, Yasumasa

2013-08-01

Nanocrystalline Co consisting of fcc and hcp phases was processed by electrodeposition, and its mechanical properties were investigated by hardness tests. In addition, high-resolution transmission electron microscopy observations and molecular dynamics (MD) simulations were performed to investigate the grain boundary structure and dislocation nucleation from the grain boundaries. A large amount of disorders existed at the grain boundaries and stacking faults were formed from the grain boundaries in the as-deposited Co specimen. The as-deposited specimen showed a lower hardness than did the annealed specimen, although the grain size of the former was smaller than that of the latter. The activation volume of the as-deposited specimen (=1.5b3) was lower than that of the annealed specimen (=50b3), thus indicating that nucleation of dislocations from grain boundaries is more active in the as-deposited specimen than in the annealed specimens. The MD simulations showed that dislocation nucleation was closely related to a change in the defect structures at the boundary. Therefore, it is suggested that a significant amount of defects enhance changes in the defect structures at the boundary, resulting in softening of the as-deposited specimen.

Influence of attrition milling on nano-grain boundaries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rawers, J.; Cook, D.

1999-03-01

Nanostructured materials have a relatively large proportion of their atoms associated with the grain boundary, and the method used to develop the nano-grains has a strong influence on the resulting grain boundary structure. In this study, attrition milling iron powders and blends of iron powders produced micron-size particles composed of nano-size grains. Mechanical cold-working powder resulted in dislocation generation, multiplication, and congealing that produced grain refinement. As the grain size approached nano-dimensions, dislocations were no longer sustained within the grain and once generated, rapidly diffused to the grain boundary. Dislocations on the grain boundary strained the local lattice structure which,more » as the grain size decreased, became the entire grain. Mechanical alloying of substitutional aluminium atoms into iron powder resulted in the aluminium atoms substituting for iron atoms in the grain boundary cells and providing a grain boundary structure similar to that of the iron powder processed in argon. Attrition milling iron powder in nitrogen gas resulted in nitrogen atoms being adsorbed onto the particle surface. Continued mechanical milling infused the nitrogen atoms into interstitial lattice sites on the grain boundary which also contributed to expanding and straining the local lattice.« less

Orientation Dependence of the Deformation Microstructure of Ta-4%W after Cold-Rolling

NASA Astrophysics Data System (ADS)

Zhang, J.; Ma, G. Q.; Godfrey, A.; Shu, D. Y.; Chen, Q.; Wu, G. L.

2017-07-01

One of the common features of deformed face-centered cubic metals with medium to high stacking fault energy is the formation of geometrically necessary dislocation boundaries. The dislocation boundary arrangements in refractory metals with body-centered cubic crystal structure are, however, less well known. To address this issue a Ta-4%W alloy was cold rolled up to 70% in thickness in the present work. The resulting deformation microstructures were characterized by electron back-scattering diffraction and the dislocation boundary arrangements in each grain were revealed using sample-frame misorientation axis maps calculated using an in-house code. The maps were used to analyze the slip pattern of individual grains after rolling, revealing an orientation dependence of the slip pattern.

A hierarchical dislocation-grain boundary interaction model based on 3D discrete dislocation dynamics and molecular dynamics

NASA Astrophysics Data System (ADS)

Gao, Yuan; Zhuang, Zhuo; You, XiaoChuan

2011-04-01

We develop a new hierarchical dislocation-grain boundary (GB) interaction model to predict the mechanical behavior of polycrystalline metals at micro and submicro scales by coupling 3D Discrete Dislocation Dynamics (DDD) simulation with the Molecular Dynamics (MD) simulation. At the microscales, the DDD simulations are responsible for capturing the evolution of dislocation structures; at the nanoscales, the MD simulations are responsible for obtaining the GB energy and ISF energy which are then transferred hierarchically to the DDD level. In the present model, four kinds of dislocation-GB interactions, i.e. transmission, absorption, re-emission and reflection, are all considered. By this methodology, the compression of a Cu micro-sized bi-crystal pillar is studied. We investigate the characteristic mechanical behavior of the bi-crystal compared with that of the single-crystal. Moreover, the comparison between the present penetrable model of GB and the conventional impenetrable model also shows the accuracy and efficiency of the present model.

Microstructural Characterization of Aluminum-Lithium Alloys 1460 and 2195

NASA Technical Reports Server (NTRS)

Wang, Z. M.; Shenoy, R. N.

1998-01-01

Transmission electron microscopy (TEM) and differential scanning calorimetry (DSC) techniques were employed to characterize the precipitate distributions in lithium-containing aluminum alloys 1460 and 2195 in the T8 condition. TEM examinations revealed delta prime and T1 as the primary strengthening precipitates in alloys 1460 and 2195 respectively. TEM results showed a close similarity of the Russian alloy 1460 to the U.S. alloy 2090, which has a similar composition and heat treatment schedule. DSC analyses also indicate a comparable delta prime volume fraction. TEM study of a fractured tensile sample of alloy 1460 showed that delta prime precipitates are sheared by dislocations during plastic deformation and that intense stress fields arise at grain boundaries due to planar slip. Differences in fracture toughness of alloys 1460 and 2195 are rationalized on the basis of a literature review and observations from the present study.

Solute-defect interactions in Al-Mg alloys from diffusive variational Gaussian calculations

NASA Astrophysics Data System (ADS)

Dontsova, E.; Rottler, J.; Sinclair, C. W.

2014-11-01

Resolving atomic-scale defect topologies and energetics with accurate atomistic interaction models provides access to the nonlinear phenomena inherent at atomic length and time scales. Coarse graining the dynamics of such simulations to look at the migration of, e.g., solute atoms, while retaining the rich atomic-scale detail required to properly describe defects, is a particular challenge. In this paper, we present an adaptation of the recently developed "diffusive molecular dynamics" model to describe the energetics and kinetics of binary alloys on diffusive time scales. The potential of the technique is illustrated by applying it to the classic problems of solute segregation to a planar boundary (stacking fault) and edge dislocation in the Al-Mg system. Our approach provides fully dynamical solutions in situations with an evolving energy landscape in a computationally efficient way, where atomistic kinetic Monte Carlo simulations are difficult or impractical to perform.

A molecular dynamics study of tilt grain boundary resistance to slip and heat transfer in nanocrystalline silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Xiang; Chen, Youping; Xiong, Liming

2014-12-28

We present a molecular dynamics study of grain boundary (GB) resistance to dislocation-mediated slip transfer and phonon-mediated heat transfer in nanocrystalline silicon bicrystal. Three most stable 〈110〉 tilt GBs in silicon are investigated. Under mechanical loading, the nucleation and growth of hexagonal-shaped shuffle dislocation loops are reproduced. The resistances of different GBs to slip transfer are quantified through their constitutive responses. Results show that the Σ3 coherent twin boundary (CTB) in silicon exhibits significantly higher resistance to dislocation motion than the Σ9 GB in glide symmetry and the Σ19 GB in mirror symmetry. The distinct GB strengths are explained bymore » the atomistic details of the dislocation-GB interaction. Under thermal loading, based on a thermostat-induced heat pulse model, the resistances of the GBs to transient heat conduction in ballistic-diffusive regime are characterized. In contrast to the trend found in the dislocation-GB interaction in bicrystal models with different GBs, the resistances of the same three GBs to heat transfer are strikingly different. The strongest dislocation barrier Σ3 CTB is almost transparent to heat conduction, while the dislocation-permeable Σ9 and Σ19 GBs exhibit larger resistance to heat transfer. In addition, simulation results suggest that the GB thermal resistance not only depends on the GB energy but also on the detailed atomic structure along the GBs.« less

Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface

PubMed Central

Sun, Ce; Paulauskas, Tadas; Sen, Fatih G.; Lian, Guoda; Wang, Jinguo; Buurma, Christopher; Chan, Maria K. Y.; Klie, Robert F.; Kim, Moon J.

2016-01-01

Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1–10]/(110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocation cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. This report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis. PMID:27255415

Automated identification and indexing of dislocations in crystal interfaces

DOE PAGES

Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios

2012-10-31

Here, we present a computational method for identifying partial and interfacial dislocations in atomistic models of crystals with defects. Our automated algorithm is based on a discrete Burgers circuit integral over the elastic displacement field and is not limited to specific lattices or dislocation types. Dislocations in grain boundaries and other interfaces are identified by mapping atomic bonds from the dislocated interface to an ideal template configuration of the coherent interface to reveal incompatible displacements induced by dislocations and to determine their Burgers vectors. Additionally, the algorithm generates a continuous line representation of each dislocation segment in the crystal andmore » also identifies dislocation junctions.« less

Nonplanar core structure of the screw dislocations in tantalum from the improved Peierls-Nabarro theory

NASA Astrophysics Data System (ADS)

Hu, Xiangsheng; Wang, Shaofeng

2018-02-01

The extended structure of ? screw dislocation in Ta has been studied theoretically using the improved Peierls-Nabarro model combined with the first principles calculation. An instructive way to derive the fundamental equation for dislocations with the nonplanar structure is presented. The full ?-surface of ? plane in tantalum is evaluated from the first principles. In order to compare the energy of the screw dislocation with different structures, the structure parameter is introduced to describe the core configuration. Each kind of screw dislocation is described by an overall-shape component and a core component. Far from the dislocation centre, the asymptotic behaviour of dislocation is uniquely controlled by the overall-shape component. Near the dislocation centre, the structure detail is described by the core component. The dislocation energy is explicitly plotted as a function of the core parameter for the nonplanar dislocation as well as for the planar dislocation. It is found that in the physical regime of the core parameter, the sixfold nonplanar structure always has the lowest energy. Our result clearly confirms that the sixfold nonplanar structure is the most stable. Furthermore, the pressure effect on the dislocation structure is explored up to 100 GPa. The stability of the sixfold nonplanar structure is not changed by the applied pressure. The equilibrium structure and the related stress field are calculated, and a possible mechanism of the dislocation movement is discussed briefly based on the structure deformation caused by the external stress.

A thermally activated dislocation-based constitutive flow model of nanostructured FCC metals involving microstructural evolution

NASA Astrophysics Data System (ADS)

Zhang, J. Y.; Li, J.; Wu, K.; Liu, G.; Sun, J.

2017-03-01

Due to their interface and nanoscale effects associated with structural peculiarities of nanostructured, face-centered-cubic (FCC) ultrafine-grained/nanocrystalline (UFG/NC) metals, in particular nanotwinned (NT) metals exhibit unexpected deformation behaviours fundamentally different from their coarse-grained (CG) counterparts. These internal boundaries, including grain boundaries and twin boundaries in UFG/NC metals, strongly interact with dislocations as deformation barriers to enhance the strength and strain rate sensitivity (SRS) of materials on the one hand, and play critical roles in their microstructural evolution as dislocation sources/sinks to sustain plastic deformation on the other. In this work, building on the findings of twin softening and (de)twinning-mediated grain growth/refinement in stretched free-standing NT-Ni foils, a constitutive model based on the thermally activated depinning process of dislocations residing in boundaries has been proposed to predict the steady-state grain size and simulate the plastic flow of NT-Ni, by considering the blocking effects of nanotwins on the absorption of dislocations emitted from boundaries. It is uncovered that the stress ratio (ηstress) of effective-to-internal stress can be taken as a signature to estimate the stability of microstructures during plastic deformation. This model not only reproduces well the plastic flow of the stretched NT-Ni foils as well as reported NT-Cu and the steady-state grain size, but also sheds light on the size-dependent SRS and failure of FCC UFG/NC metals. This theoretical framework offers the opportunity to tune the microstructures in the polycrystalline materials to synthesise high performance engineering materials with high strength and great ductility.

A STUDY OF DISLOCATION STRUCTURE OF SUBBOUNDARIES IN MOLYBDENUM SINGLE CRYSTALS,

DTIC Science & Technology

MOLYBDENUM, *DISLOCATIONS), GRAIN STRUCTURES(METALLURGY), SINGLE CRYSTALS, ZONE MELTING, ELECTRON BEAM MELTING, GRAIN BOUNDARIES, MATHEMATICAL ANALYSIS, ETCHED CRYSTALS, ETCHING, ELECTROEROSIVE MACHINING, CHINA

Boundary causality versus hyperbolicity for spherical black holes in Gauss-Bonnet gravity

NASA Astrophysics Data System (ADS)

Andrade, Tomás; Cáceres, Elena; Keeler, Cynthia

2017-07-01

We explore the constraints boundary causality places on the allowable Gauss-Bonnet gravitational couplings in asymptotically AdS spaces, specifically considering spherical black hole solutions. We additionally consider the hyperbolicity properties of these solutions, positing that hyperbolicity-violating solutions are sick solutions whose causality properties provide no information about the theory they reside in. For both signs of the Gauss-Bonnet coupling, spherical black holes violate boundary causality at smaller absolute values of the coupling than planar black holes do. For negative coupling, as we tune the Gauss-Bonnet coupling away from zero, both spherical and planar black holes violate hyperbolicity before they violate boundary causality. For positive coupling, the only hyperbolicity-respecting spherical black holes which violate boundary causality do not do so appreciably far from the planar bound. Consequently, eliminating hyperbolicity-violating solutions means the bound on Gauss-Bonnet couplings from the boundary causality of spherical black holes is no tighter than that from planar black holes.

Strain localization in ultramylonitic calcite marbles by dislocation creep-accommodated grain boundary sliding

NASA Astrophysics Data System (ADS)

Rogowitz, Anna; Grasemann, Bernhard; Clancy White, Joseph

2015-04-01

Strain localization in monomineralic rocks is often associated with brittle precursors, resulting in stress and strain concentration, followed by grain size reduction and activation of grain-size-sensitive deformation mechanisms such as diffusion creep, grain boundary sliding and cataclastic flow. The aforementioned mechanisms typically tend to produce a random crystallographic orientation or a decrease in intensity of a pre-existing texture. However, reports of fine grained polycrystalline materials showing a preferred crystallographic orientation indicate a need for subsequent grain re-organization by either static annealing or the activation of additional deformation mechanisms in conjunction with grain boundary sliding. We present observations from an almost pure calcite marble layer from Syros Island (Cyclades, Greece) deformed in lower greenschist facies conditions. The presence of a crack (i.e. cross-cutting element) that rotated during shear resulted in the formation of a flanking structure. At the location of maximum displacement (120 cm) along the cross-cutting element, the marble is extremely fine grained (3 µm) leading to anticipation of deformation by grain-size-sensitive mechanisms. Detailed microstructural analysis of the highly strained (80 < gamma < 1000) calcite ultramylonite by optical microscopy, electron backscatter diffraction and scanning transmission electron microscopy show that recrystallization by bulging results in small, strain-free grains. The change in grain size appears to be concomitant with increased activity of independent grain boundary sliding as indicated by a random misorientation angle distribution. At the same time, dislocation multiplication through Frank-Read sources produces high mean dislocation density (~ 5x10^13 m^-2) as well as a weak primary CPO; the latter all argue that grain boundary sliding was accommodated by dislocation activity. Theoretical and experimental determined relationships (paleowattmeter, paleopiezometer, dislocation density) have been used to estimate the flow stress conditions. All of the applied relationships indicate differential stresses in a range between 80 and 200 MPa. Plotted in a deformation mechanism map for calcite, the data show that the ultramylonite was deformed at maximum strain rates of 10^-9 s^-1. Our study shows that the switch from dominantly dislocation creep to grain boundary sliding accommodated by dislocation activity corresponds to strain softening and can be an important strain localization process in calcite rocks, even at high strain rate (10^-9 s^-1) and low temperature (300 °C).

Distinction between amorphous and healed planar deformation features in shocked quartz using composite color scanning electron microscope cathodoluminescence (SEM-CL) imaging

NASA Astrophysics Data System (ADS)

Hamers, Maartje F.; Pennock, Gill M.; Herwegh, Marco; Drury, Martyn R.

2016-10-01

Planar deformation features (PDFs) in quartz are one of the most reliable and most widely used forms of evidence for hypervelocity impact. PDFs can be identified in scanning electron microscope cathodoluminescence (SEM-CL) images, but not all PDFs show the same CL behavior: there are nonluminescent and red luminescent PDFs. This study aims to explain the origin of the different CL emissions in PDFs. Focused ion beam (FIB) thin foils were prepared of specific sample locations selected in composite color SEM-CL images and were analyzed in a transmission electron microscope (TEM). The FIB preparation technique allowed a direct, often one-to-one correlation between the CL images and the defect structure observed in TEM. This correlation shows that composite color SEM-CL imaging allows distinction between amorphous PDFs on one hand and healed PDFs and basal Brazil twins on the other: nonluminescent PDFs are amorphous, while healed PDFs and basal Brazil twins are red luminescent, with a dominant emission peak at 650 nm. We suggest that the red luminescence is the result of preferential beam damage along dislocations, fluid inclusions, and twin boundaries. Furthermore, a high-pressure phase (possibly stishovite) in PDFs can be detected in color SEM-CL images by its blue luminescence.

Pressure Solution Creep and Textural Softening in Greenschist Facies Phyllonites

NASA Astrophysics Data System (ADS)

Wintsch, R. P.; Attenoukon, M.; Kunk, M. J.; McAleer, R. J.; Wathen, B.; Yi, D.

2016-12-01

We have found evidence for dissolution-precipitation creep (DPC) in phyllites and phyllonites naturally deformed at greenschist facies conditions. Since the experiments of Kronenberg et al. (1990) and Mares and Kronenberg (1993) micas are known to be among the weakest of rock-forming minerals. They deform by dislocation glide in their basal plane and when these micas are aligned and contiguous in an orientation favorable for glide they tend to localize strain into shear zones. Therefore, these closed-system experiments suggest that dislocation glide should be the dominant deformation mechanism in mica-rich shear zones from near surface through greenschist facies conditions. In contrast, in naturally deformed rocks we have found strong textural and chemical evidence that micas deform by dissolution-precipitation creep in phyllites at upper and lower greenschist facies conditions. In the Littleton Formation (N.H.) we find retrograde muscovite (pg5)-rich folia (Sn) truncating amphibolite facies Na-rich muscovite and biotite grains that define earlier foliations. Na-rich muscovite grains are also selectively replaced along crenulation axes and boudin necks where plastic and elastic strain are highest. In biotite grade regional metamorphic rocks in the Tananao schist of Taiwan muscovite-rich folia (Sn) truncate crenulated muscovite-biotite schists at high angles. In still lower (chlorite) grade phyllonitic fault zones marking terrane boundaries in southern New England (East Derby shear zone) and in Taiwan (Daugan shear zone) crenulated older fabrics are cut by new undeformed muscovite grains in chlorite-free planar folia. Further evidence for recrystallization rather than dislocation glide comes from the 40Ar/39Ar ages of muscovite in the new Sn folia younger than the age of the truncated folia. The younger ages in each case demonstrate that recrystallization was activated at lower shear stresses than dislocation glide, and that the recrystallization occurred at lower greenschist facies conditions below the closure temperature for diffusion of argon in muscovite. The increase in muscovite/chlorite ratios and change in microchemistry of Sn muscovite, the truncating microstructures, and isotopic results are all incompatible with deformation by dislocation creep.

Size-Dependent Grain-Boundary Structure with Improved Conductive and Mechanical Stabilities in Sub-10-nm Gold Crystals

NASA Astrophysics Data System (ADS)

Wang, Chunyang; Du, Kui; Song, Kepeng; Ye, Xinglong; Qi, Lu; He, Suyun; Tang, Daiming; Lu, Ning; Jin, Haijun; Li, Feng; Ye, Hengqiang

2018-05-01

Low-angle grain boundaries generally exist in the form of dislocation arrays, while high-angle grain boundaries (misorientation angle >15 ° ) exist in the form of structural units in bulk metals. Here, through in situ atomic resolution aberration corrected electron microscopy observations, we report size-dependent grain-boundary structures improving both stabilities of electrical conductivity and mechanical properties in sub-10-nm-sized gold crystals. With the diameter of a nanocrystal decreasing below 10 nm, the high-angle grain boundary in the crystal exists as an array of dislocations. This size effect may be of importance to a new generation of interconnects applications.

Contributions of phase and structural transformations in multicomponent Al-Mg alloys to the linear and nonlinear mechanisms of anelasticity

NASA Astrophysics Data System (ADS)

Golovin, I. S.; Bychkov, A. S.; Mikhailovskaya, A. V.; Dobatkin, S. V.

2014-02-01

The effects of the processes of severe plastic deformation (SPD), recrystallization, and precipitation of the β phase in multicomponent alloys of the Al-5Mg-Mn-Cr and Al-(4-5%)Mg-Mn-Zn-Sc systems on the mechanisms of grain-boundary relaxation and dislocation-induced microplasticity have been studied in some detail. To stabilize the ultrafine-grained structure and prevent grain growth, dispersed Al-transition-metal particles, such as Al3Zr, Al6Mn, Al7Cr, Al6(Mn,Cr), Al18Cr2Mg3 have been used. We have special interest in alloys with additions of scandium, which forms compounds of the Al3Sc type and favors the precipitation of finer particles compared to the aluminides of other transition metals. After SPD, Al-(4-5%)Mg-Mn-Zr-Sc alloys exhibit an enhanced recrystallization temperature. The general features of the dislocation and grain-boundary anelasticity that have been established for the binary Al-Mg alloys are retained; i.e., (1) the decrease in the dislocation density in the process of recrystallization of cold-worked alloys leads to the formation of a pseudo-peak in the curves of the temperature dependences of internal friction (TDIF) and to a decrease in the critical amplitude of deformation corresponding to the onset of dislocation motion in a stress field; (2) the precipitation of the β phase suppresses the grain-boundary relaxation; (3) the dissolution of the β phase, the passage of the magnesium atoms into the solid solution, and the precipitation of the β' phase upon heating hinder the motion of dislocations; (4) the coarsening of the highly dispersed particles containing Zr and Sc increases the dislocation mobility. The grain-boundary relaxation and dislocation-impurity interaction and their temperature dependences, as well as processes of the additional alloying of the binary alloys by Mn, Cr, Zr, and Sc, have been estimated quantitatively.

Capping spheres with scarry crystals: Organizing principles of multi-dislocation, ground-state patterns

NASA Astrophysics Data System (ADS)

Azadi, Amir; Grason, Gregory M.

2014-03-01

Predicting the ground state ordering of curved crystals remains an unsolved, century-old challenge, beginning with the classic Thomson problem to more recent studies of particle-coated droplets. We study the structural features and underlying principles of multi-dislocation ground states of a crystalline cap adhered to a spherical substrate. In the continuum limit, vanishing lattice spacing, a --> 0 , dislocations proliferate and we show that ground states approach a characteristic sequence of patterns of n-fold radial grain boundary ``scars,'' extending from the boundary and terminating in the bulk. A combination of numerical and asymptotic analysis reveals that energetic hierarchy gives rise to a structural hierarchy, whereby the number of dislocation and scars diverge as a --> 0 while the scar length and number of dislocations per scar become remarkably independent of lattice spacing. We show the that structural hierarchy remains intact when n-fold symmetry becomes unstable to polydispersed forked-scar morphologies. We expect this analysis to resolve previously open questions about the optimal symmetries of dislocation patterns in Thomson-like problems, both with and without excess 5-fold defects.

Measurements of stress fields near a grain boundary: Exploring blocked arrays of dislocations in 3D

DOE PAGES

Guo, Y.; Collins, D. M.; Tarleton, E.; ...

2015-06-24

The interaction between dislocation pile-ups and grain boundaries gives rise to heterogeneous stress distributions when a structural metal is subjected to mechanical loading. Such stress heterogeneity leads to preferential sites for damage nucleation and therefore is intrinsically linked to the strength and ductility of polycrystalline metals. To date the majority of conclusions have been drawn from 2D experimental investigations at the sample surface, allowing only incomplete observations. Our purpose here is to significantly advance the understanding of such problems by providing quantitative measurements of the effects of dislocation pile up and grain boundary interactions in 3D. This is accomplished throughmore » the application of differential aperture X-ray Laue micro-diffraction (DAXM) and high angular resolution electron backscatter diffraction (HR-EBSD) techniques. Our analysis demonstrates a similar strain characterization capability between DAXM and HR-EBSD and the variation of stress intensity in 3D reveals that different parts of the same grain boundary may have different strengths in resisting slip transfer, likely due to the local grain boundary curvature.« less

TEM study of compact Type A Ca,Al-rich inclusions from CV3 chondrites: Clues to their origin

NASA Astrophysics Data System (ADS)

Greshake, Ansgar; Bischoff, Addi; Putnis, Andrew

1998-01-01

A transmission electron microscope study of three coarse-grained Type A Ca,Al-rich inclusions (CAIs) from Allende, Acfer 082 and Acfer 086 (all CV3 chondrites) was performed in order to decipher their origin and effects of possible metamorphism. The constituent minerals of the CAIs are found to exhibit very similar microstructural characteristics in each of the inclusions studied. In general, the minerals show a well-developed equilibrium texture with typical 120 triple junctions. Melilites are clearly considerably strained and characterized by high dislocation densities up to 3 x 1011 cm-2. The dislocations have Burgers vectors of [001], [110] or [011] and often form subgrain boundaries subparallel {100}. Melilite in the Allende CAI additionally contains thin amorphous lamellae mostly oriented parallel to {001}. Fassaite (Al-Ti-diopside) is almost featureless even on the TEM scale. Only a few sub-planar dislocation walls composed of dislocations with Burgers vectors [001] and 1/2 [110] were detected. Although enclosed within the highly strained melilites, the euhedral spinels contain only low dislocation densities (<2 x 104 cm-2). In the Allende CAI, spinels were found twinned on {111}. Perovskite is also characterized by a low number of linear lattice defects. All grains possess orthorhombic symmetry and are commonly twinned according to a 90 rotation around [101]. Many crystals exhibit typical domain structures as well as curved twin walls where two orthogonal sets intersect. In addition to the mineral phases described above, tiny inclusions of the simple oxides CaO and TiO2 were found within melilite (CaO), spinel (CaO, TiO2) and perovskite (CaO, TiO2). Based on these observations it is assumed that at the beginning of the formation of the CAIs a condensed solid precursor was present. Euhedral spinels poikilitically enclosed within melilites suggest that this solid aggregate was then molten. If the pure oxides represent relict condensates, their presence proves that this melting was incomplete. While still plastic, the CAIs were shocked by micro-impacts causing the high dislocation densities in melilite as well as diaplectic melilite glass and twinned spinels in the Allende CAI. In Acfer 082 and 086 the deformation took place at elevated temperatures, preventing the solid phase transition and mechanical twinning. The absence of linear lattice defects in spinel, fassaite and perovskite most probably reflects inhomogeneous pressure distribution in the polycrystalline CAI as well as the different strengths of the minerals. According to cooling-rate experiments on perovskite by Keller and Buseck (1994), the dominating (101) twins in the CAI perovskites point to cooling rates (50 C/min. Finally, after crystallization of the CAI was complete, mild thermal metamorphism caused the formation of subgrain boundaries, 120 triple junctions and chemical homogenization of the melilites.

Surface dislocation nucleation controlled deformation of Au nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roos, B.; Kapelle, B.; Volkert, C. A., E-mail: volkert@ump.gwdg.de

2014-11-17

We investigate deformation in high quality Au nanowires under both tension and bending using in-situ transmission electron microscopy. Defect evolution is investigated during: (1) tensile deformation of 〈110〉 oriented, initially defect-free, single crystal nanowires with cross-sectional widths between 30 and 300 nm, (2) bending deformation of the same wires, and (3) tensile deformation of wires containing coherent twin boundaries along their lengths. We observe the formation of twins and stacking faults in the single crystal wires under tension, and storage of full dislocations after bending of single crystal wires and after tension of twinned wires. The stress state dependence of themore » deformation morphology and the formation of stacking faults and twins are not features of bulk Au, where deformation is controlled by dislocation interactions. Instead, we attribute the deformation morphologies to the surface nucleation of either leading or trailing partial dislocations, depending on the Schmid factors, which move through and exit the wires producing stacking faults or full dislocation slip. The presence of obstacles such as neutral planes or twin boundaries hinder the egress of the freshly nucleated dislocations and allow trailing and leading partial dislocations to combine and to be stored as full dislocations in the wires. We infer that the twins and stacking faults often observed in nanoscale Au specimens are not a direct size effect but the result of a size and obstacle dependent transition from dislocation interaction controlled to dislocation nucleation controlled deformation.« less

Proceedings of the International Symposium on the Structure and Properties of Dislocations in Semiconductors (6th) held in Oxford (England) 5-8 April 1989: Structure and Properties of Dislocations in Semiconductors 1989

DTIC Science & Technology

1989-04-08

now good experimental data on the effects of impurities, including locking by non-electrical xii Preface impurities, and the effect of electrically... locks which result from the interaction of the gliding dislocations. As a matter of fact, these dislocation configurations look similar to those...loop on the go° partial. Structure of grain boundaries and dislocations 3 2.2. Lomer-Cottrell lock : a/2>. Two 60’ dislocations can react and give

Debye screening of dislocations.

PubMed

Groma, I; Györgyi, G; Kocsis, B

2006-04-28

Debye-like screening by edge dislocations of some externally given stress is studied by means of a variational approach to coarse grained field theory. Explicitly given are the force field and the induced geometrically necessary dislocation (GND) distribution, in the special case of a single glide axis in 2D, for (i) a single edge dislocation and (ii) a dislocation wall. Numerical simulation demonstrates that the correlation in relaxed dislocation configurations is in good agreement with the induced GND in case (i). Furthermore, the result (ii) well predicts the experimentally observed decay length for the GND developing close to grain boundaries.

Microstructural changes in Beta-silicon nitride grains upon crystallizing the grain-boundary glass

NASA Technical Reports Server (NTRS)

Lee, William E.; Hilmas, Gregory E.; Lange, F. F. (Editor)

1991-01-01

Crystallizing the grain boundary glass of a liquid phase sintered Si3N4 ceramic for 2 h or less at 1500 C led to formation of gamma Y2Si2O7. After 5 h at 1500 C, the gamma Y2Si2O7 had transformed to beta Y2Si2O7 with a concurrent dramatic increase in dislocation density within beta Si3N4 grains. Reasons for the increased dislocation density is discussed. Annealing for 20 h at 1500 C reduced dislocation densities to the levels found in as-sintered materials.

Dislocation structures of Σ3 {112} twin boundaries in face centered cubic metals

NASA Astrophysics Data System (ADS)

Wang, J.; Anderoglu, O.; Hirth, J. P.; Misra, A.; Zhang, X.

2009-07-01

High resolution transmission electron microscopy of nanotwinned Cu films revealed Σ3 {112} incoherent twin boundaries (ITBs), with a repeatable pattern involving units of three {111} atomic planes. Topological analysis shows that Σ3 {112} ITBs adopt two types of atomic structure with differing arrangements of Shockley partial dislocations. Atomistic simulations were performed for Cu and Al. These studies revealed the structure of the two types of ITBs, the formation mechanism and stability of the associated 9R phase, and the influence of stacking fault energies on them. The results suggest that Σ3 {112} ITBs may migrate through the collective glide of partial dislocations.

Atomic-scale studies on the effect of boundary coherency on stability in twinned Cu

NASA Astrophysics Data System (ADS)

Niu, Rongmei; Han, Ke; Su, Yi-Feng; Salters, Vincent J.

2014-01-01

The stored energy and hardness of nanotwinned (NT) Cu are related to interaction between dislocations and {111}-twin boundaries (TBs) studied at atomic scales by high-angle annular dark-field scanning transmission electron microscope. Lack of mobile dislocations at coherent TBs (CTBs) provides as-deposited NT Cu a rare combination of stability and hardness. The introduction of numerous incoherent TBs (ITBs) reduces both the stability and hardness. While storing more energy in their ITBs than in the CTBs, deformed NT Cu also exhibits high dislocation density and TB mobility and therefore has increased the driving force for recovery, coarsening, and recrystallization.

Strengthening and toughening mechanisms in low-c microalloyed martensitic steel as influenced by austenite conditioning

NASA Astrophysics Data System (ADS)

Kennett, Shane C.

Three low-carbon ASTM A514 microalloyed steels were used to assess the effects of austenite conditioning on the microstructure and mechanical properties of martensite. A range of prior austenite grain sizes with and without thermomechanical processing were produced in a Gleeble RTM 3500 and direct-quenched. Samples in the as-quenched, low temperature tempered, and high temperature tempered conditions were studied. The microstructure was characterized with scanning electron microscopy, electron backscattered diffraction, transmission electron microscopy, and x-ray diffraction. The uniaxial tensile properties and Charpy V-notch properties were measured and compared with the microstructural features (prior austenite grain size, packet size, block size, lath boundaries, and dislocation density). For the equiaxed prior austenite grain conditions, prior austenite grain size refinement decreases the packet size, decreases the block size, and increases the dislocation density of as-quenched martensite. However, after high temperature tempering the dislocation density decreases with prior austenite grain size refinement. Thermomechanical processing increases the low angle substructure, increases the dislocation density, and decreases the block size of as-quenched martensite. The dislocation density increase and block size refinement is sensitive to the austenite grain size before ausforming. The larger prior austenite grain size conditions have a larger increase in dislocation density, but the small prior austenite grain size conditions have the largest refinement in block size. Additionally, for the large prior austenite grain size conditions, the packet size increases with thermomechanical processing. The strength of martensite is often related to an effective grain size or carbon concentration. For the current work, it was concluded that the strength of martensite is primarily controlled by the dislocation density and dislocation substructure; which is related to a grain size and carbon concentration. In the microyielding regime, the strength and work hardening is related to the motion of unpinned dislocation segments. However, with tensile strain, a dislocation cell structure is developed and the flow strength (greater than 1% offset) is controlled by the dislocation density following a Taylor hardening model, thereby ruling out any grain size effects on the flow strength. Additionally, it is proposed that lath boundaries contribute to strength. It is shown that the strength differences associated with thermomechanically processed steels can be fully accounted for by dislocation density differences and the effect of lath boundaries. The low temperature ductile to brittle transition of martensite is controlled by the martensite block size, packet size, and prior austenite grain size. However, the effect of block size is likely small in comparison. The ductile to brittle transition temperature is best correlated to the inverse square root of the martensite packet size because large crack deflections are typical at packet boundaries.

Kinetics of transformation of deformation processed gold-matrix composite

NASA Astrophysics Data System (ADS)

Wongpreedee, Kageeporn

Gold matrix Ḏeformation-processed M&barbelow;etal M&barbelow;etal C&barbelow;omposites (DMMC) have been developed that have better strength and conductivity than conventional gold alloys. However, DMMC possess metastable two-phase microstructures, and their strength and conductivity decrease after prolonged exposure to elevated temperatures. The kinetics of the transformation from the metastable two-phase microstructure to the equilibrium single-phase solid solution is of interest. This document describes a study of the elevated temperature stability of Au DMMC's and the relationship between microstructure and resistivity of three compositions: Au-7 vol %Ag, Au-14 vol %Ag, and Au-vol 7%Pt. DMMC samples were prepared by a powder metallurgy technique and mechanical processes. The smallest final diameter of these wires was 120 mum. Avrami and Arrhenius relations were used to evaluate the kinetic transformation. The extensive deformation used to produce these composites reshaped the initially equi-axed powder particles into a nanofilamentary composite. Electrical resistivity measurements were used to determine the degree of transformation from the initial metastable nano-filamentary composite to the equilibrium solid solution condition. These measurements indicated that this transformation in Au-14 at%Ag, Au-7 at %Ag Au and Au-7 at %Pt DMMC wires proceeded with activation energies of 141, 156, and 167 kJ/mol, respectively. It is thought that these empirically determined activation energies differ from those determined in single crystal, planar interface Au-Ag and Au-Pt diffusion couples due to chemical potential, surface curvature, and strain effects. The DMMC systems reach the equilibrium solid solution condition faster than single crystal, planar interface systems for two reasons: (1) far more defects (dislocations, grain boundaries, vacancies from non-conservative dislocation motion, etc.) are present in the Au-Ag and Au-Pt DMMC composites, and (2) the small radius of curvature of the Ag and Pt filaments increases the chemical potential for diffusion in the DMMC.

Effect of screw threading dislocations and inverse domain boundaries in GaN on the shape of reciprocal-space maps.

PubMed

Barchuk, Mykhailo; Motylenko, Mykhaylo; Lukin, Gleb; Pätzold, Olf; Rafaja, David

2017-04-01

The microstructure of polar GaN layers, grown by upgraded high-temperature vapour phase epitaxy on [001]-oriented sapphire substrates, was studied by means of high-resolution X-ray diffraction and transmission electron microscopy. Systematic differences between reciprocal-space maps measured by X-ray diffraction and those which were simulated for different densities of threading dislocations revealed that threading dislocations are not the only microstructure defect in these GaN layers. Conventional dark-field transmission electron microscopy and convergent-beam electron diffraction detected vertical inversion domains as an additional microstructure feature. On a series of polar GaN layers with different proportions of threading dislocations and inversion domain boundaries, this contribution illustrates the capability and limitations of coplanar reciprocal-space mapping by X-ray diffraction to distinguish between these microstructure features.

The Tribological Difference between Biomedical Steels and CoCrMo-Alloys

PubMed Central

Fischer, Alfons; Weiß, Sabine; Wimmer, Markus A.

2012-01-01

In orthopedic surgery different self-mating metal couples are used for sliding wear applications. Despite the fact that in mechanical engineering self-mating austenitic alloys often lead to adhesion and seizure in biomedical engineering the different grades of Co-base alloys show good clinical results e.g. as hip joints. The reason stems from the fact that they generate a so-called tribomaterial during articulation, which consists of a mixture of nanometer small metallic grains and organic substances from the interfacial medium, which act as boundary lubricant. Even though stainless steels also generate such a tribomaterial they were ruled out from the beginning already in the 1950 as “inappropriate”. On the basis of materials with a clinical track record this contribution shows that the cyclic creep characteristics within the shear zone underneath the tribomaterial are another important criterion for a sufficient wear behavior. By means of sliding wear and torsional fatigue tests followed by electron microscopy it is shown, that austenitic materials generate wear particles of either nano- or of microsize. The latter are produced by crack initiation and propagation within the shear fatigue zone which is related to the formation of subsurface dislocation cells and, therefore, by the fact that a Ni-containing CrNiMo solid solution allows for wavy-slip. In contrast to this a Ni-free CrMnMo solid solution with further additions of C and N only shows planar slip. This leads to the formation of nanosize wear particles and distinctly improves the wear behavior. Still the latter does not fully achieve that of CoCrMo, which also shows solely planar-slip behavior. This explains why for metallurgical reasons the Ni-containing 316L-type of steels had to fail in such boundary lubricated sliding wear tribosystems. PMID:22498283

Coalescence induced dislocation reduction in selectively grown lattice-mismatched heteroepitaxy: Theoretical prediction and experimental verification

NASA Astrophysics Data System (ADS)

Yako, Motoki; Ishikawa, Yasuhiko; Wada, Kazumi

2018-05-01

A method for reduction of threading dislocation density (TDD) in lattice-mismatched heteroepitaxy is proposed, and the reduction is experimentally verified for Ge on Si. Flat-top epitaxial layers are formed through coalescences of non-planar selectively grown epitaxial layers, and enable the TDD reduction in terms of image force. Numerical calculations and experiments for Ge on Si verify the TDD reduction by this method. The method should be applicable to not only Ge on Si but also other lattice-mismatched heteroepitaxy such as III-V on Si.

Development of Intergranular Residual Stress and Its Implication to Mechanical Behaviors at Elevated Temperatures in AL6XN Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Hong, Yanyan; Li, Shilei; Li, Hongjia; Li, Jian; Sun, Guangai; Wang, Yan-Dong

2018-05-01

Neutron diffraction was used to investigate the residual lattice strains in AL6XN austenitic stainless steel subjected to tensile loading at different temperatures, revealing the development of large intergranular stresses after plastic deformation. Elastic-plastic self-consistent modeling was employed to simulate the micromechanical behavior at room temperature. The overall variations of the modeled lattice strains as a function of the sample direction with respect to the loading axis agree in general with the experimental values, indicating that dislocation slip is the main plastic deformation mode. At 300 °C, the serrated flow in the stress-strain curve and the great amount of slip bands indicate the appearance of dynamic strain aging. Except for promoting the local strain concentration, the long-range stress field caused by the planar slip bands near the grain boundaries is also attributed to the decrease in the experimental intergranular strains. An increase in the lattice strains localized at some specific specimen orientations for reflections at 600 °C may be explained by the segregation of solute atoms (Cr and Mo) at dislocation slip bands. The evolution of full-width at half-maximum demonstrates that the dynamic recovery indeed plays an important role in alleviating the local strain concentrations during tensile loading at 600 °C.

Continuous modeling of a grain boundary in MgO and its disclination induced grain-boundary migration mechanism

NASA Astrophysics Data System (ADS)

Cordier, P.; Sun, X.; Taupin, V.; Fressengeas, C.

2016-12-01

Grain boundaries (GBs) are thin material layers where the lattice rotates from one orientation to the next one within a few nanometers. Because they treat these layers as infinitely thin interfaces, large-scale polycrystalline representations fail to describe their structure. Conversely, atomistic representations provide a detailed description of the GBs, but their character remains discrete and not prone to coarse-graining procedures. Continuum descriptions based on kinematic and crystal defect fields defined at interatomic scale are appealing because they can provide smooth and thorough descriptions of GBs, recovering in some sense the atomistic description and potentially serving as a basis for coarse-grained polycrystalline representations. In this work, a crossover between atomistic description and continuous representation of a MgO tilt boundary in polycrystals is set-up to model the periodic arrays of structural units by using dislocation and disclination dipole arrays along GBs. The strain, rotation, curvature, disclination and dislocation density fields are determined in the boundary area by using the discrete atomic positions generated by molecular dynamics simulations. Then, this continuous disclination/dislocation model is used as part of the initial conditions in elasto-plastic continuum mechanics simulations to investigate the shear-coupled boundary migration of tilt boundaries. The present study leads to better understanding of the structure and mechanical architecture of grain boundaries.

The Microstructural Evolution of Fatigue Cracks in FCC Metals

NASA Astrophysics Data System (ADS)

Gross, David William

The microstructural evolution during fatigue crack propagation was investigated in a variety of planar and wavy slip FCC metals. The planar materials included Haynes 230, Nitronic 40, and 316 stainless steel, and the wavy materials included pure nickel and pure copper. Three different sets of experiments were performed to fully characterize the microstructural evolution. The first, performed on Haynes 230, mapped the strain field ahead a crack tip using digital image correlation and electron backscatter diffraction techniques. Focused ion beam (FIB) lift-out techniques were then utilized to extract transmission electron microscopy (TEM) samples at specific distances from the crack tip. TEM investigations compared the measured strain to the microstructure. Overall, the strain measured via DIC and EBSD was only weakly correlated to the density of planar slip bands in the microstructure. The second set of experiments concerned the dislocation structure around crack tips. This set of experiments was performed on all the materials. The microstructure at arrested fatigue cracks on the free surface was compared to the microstructure found beneath striations on the fracture surfaces by utilizing FIB micromachining to create site-specific TEM samples. The evolved microstructure depended on the slip type. Strong agreement was found between the crack tip microstructure at the free surface and the fracture surface. In the planar materials, the microstructure in the plastic zone consisted of bands of dislocations or deformation twins, before transitioning to a refined sub-grain microstructure near the crack flank. The sub-grain structure extended 300-500 nm away from the crack flank in all the planar slip materials studied. In contrast, the bulk structure in the wavy slip material consisted of dislocation cells and did not transition to a different microstructure as the crack tip was approached. The strain in wavy slip was highest near the crack tip, as the misorientations between the dislocation cells increased and the cell size decreased as the crack flank was approached. The final set of experiments involved reloading the arrested crack tips in monotonic tension. This was performed on both the Haynes 230 and 316 stainless steel. This technique exposed the fracture surface and location of the arrested crack tip away from the free surface, allowing for a sample to be extracted via FIB micromachining and TEM evaluation of the microstructure. This permitted the crack tip microstructure to be investigated without exposing the microstructure to crack closure or free surface effects. These experiments confirmed what was inferred from the earlier experiments, namely that the banded structure was a product of the crack tip plastic zone and the refined structure was a product of the strain associated with crack advance. Overall the microstructural complexity presented in this work was much higher than would be predicted by current models of fatigue crack propagation. It is recommended that future models attempt to simulate interactions between the dislocations emitted during fatigue crack growth and the pre-existing microstructure to more accurately simulate the processes occurring at the crack tip during crack growth.

Heterogeneous dislocation loop formation near grain boundaries in a neutron-irradiated commercial FeCrAl alloy

DOE PAGES

Field, Kevin G.; Briggs, Samuel A.; Hu, Xunxiang; ...

2016-11-01

FeCrAl alloys are an attractive materials class for nuclear power applications due to their increased environmental compatibility over more traditional nuclear materials. Preliminary studies into the radiation tolerance of FeCrAl alloys under accelerated neutron testing between 300-400 °C have shown post-irradiation microstructures containing dislocation loops and Cr-rich ' phase. Although these initial works established the post-irradiation microstructures, little to no focus was applied towards the influence of pre-irradiation microstructures on this response. Here, a well annealed commercial FeCrAl alloy, Alkrothal 720, was neutron irradiated to 1.8 dpa at 382 °C and then the role of random high angle grain boundariesmore » on the spatial distribution and size of dislocation loops, dislocation loops, and black dot damage was analyzed using on-zone scanning transmission electron microscopy. Results showed a clear heterogeneous dislocation loop formation with dislocation loops showing an increased number density and size, black dot damage showing a significant number density decrease, and an increased size of dislocation loops in the vicinity directly adjacent to the grain boundary. Lastly, these results suggest the importance of the pre-irradiation microstructure on the radiation tolerance of FeCrAl alloys.« less

Constructing IGA-suitable planar parameterization from complex CAD boundary by domain partition and global/local optimization

NASA Astrophysics Data System (ADS)

Xu, Gang; Li, Ming; Mourrain, Bernard; Rabczuk, Timon; Xu, Jinlan; Bordas, Stéphane P. A.

2018-01-01

In this paper, we propose a general framework for constructing IGA-suitable planar B-spline parameterizations from given complex CAD boundaries consisting of a set of B-spline curves. Instead of forming the computational domain by a simple boundary, planar domains with high genus and more complex boundary curves are considered. Firstly, some pre-processing operations including B\\'ezier extraction and subdivision are performed on each boundary curve in order to generate a high-quality planar parameterization; then a robust planar domain partition framework is proposed to construct high-quality patch-meshing results with few singularities from the discrete boundary formed by connecting the end points of the resulting boundary segments. After the topology information generation of quadrilateral decomposition, the optimal placement of interior B\\'ezier curves corresponding to the interior edges of the quadrangulation is constructed by a global optimization method to achieve a patch-partition with high quality. Finally, after the imposition of C1=G1-continuity constraints on the interface of neighboring B\\'ezier patches with respect to each quad in the quadrangulation, the high-quality B\\'ezier patch parameterization is obtained by a C1-constrained local optimization method to achieve uniform and orthogonal iso-parametric structures while keeping the continuity conditions between patches. The efficiency and robustness of the proposed method are demonstrated by several examples which are compared to results obtained by the skeleton-based parameterization approach.

Effects of solutes on dislocation nucleation from grain boundaries

DOE PAGES

Borovikov, Valery; Mendelev, Mikhail I.; King, Alexander H.

2016-12-27

When grain sizes are reduced to the nanoscale, grain boundaries (GB) become the dominant sources of the dislocations that enable plastic deformation. Here, we present the first molecular dynamics (MD) study of the effect of substitutional solutes on the dislocation nucleation process from GBs during uniaxial tensile deformation. A simple bi-crystal geometry is utilized in which the nucleation and propagation of dislocations away from a GB is the only active mechanism of plastic deformation. Solutes with atomic radii both larger and smaller than the solvent atomic radius were considered. Although the segregation sites are different for the two cases, bothmore » produce increases in the stress required to nucleate a dislocation. MD simulations at room temperature revealed that this increase in the nucleation stress is associated with changes of the GB structure at the emission site caused by dislocation emission, leading to increases in the heats of segregation of the solute atoms, which cannot diffuse to lower-energy sites on the timescale of the nucleation event. These results contribute directly to understanding the strength of nanocrystalline materials, and suggest suitable directions for nanocrystalline alloy design leading toward structural applications.« less

Competing Grain Boundary and Interior Deformation Mechanisms with Varying Sizes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Wei; Gao, Yanfei; Nieh, T. G.

In typical coarse-grained alloys, the dominant plastic deformations are dislocation gliding or climbing, and material strengths can be tuned by dislocation interactions with grain boundaries, precipitates, solid solutions, and other defects. With the reduction of grain size, the increase of material strengths follows the classic Hall-Petch relationship up to nano-grained materials. Even at room temperatures, nano-grained materials exhibit strength softening, or called the inverse Hall-Petch effect, as grain boundary processes take over as the dominant deformation mechanisms. On the other hand, at elevated temperatures, grain boundary processes compete with grain interior deformation mechanisms over a wide range of the appliedmore » stress and grain sizes. This book chapter reviews and compares the rate equation model and the microstructure-based finite element simulations. The latter explicitly accounts for the grain boundary sliding, grain boundary diffusion and migration, as well as the grain interior dislocation creep. Therefore the explicit finite element method has clear advantages in problems where microstructural heterogeneities play a critical role, such as in the gradient microstructure in shot peening or weldment. Furthermore, combined with the Hall-Petch effect and its breakdown, the above competing processes help construct deformation mechanism maps by extending from the classic Frost-Ashby type to the ones with the dependence of grain size.« less

Does standard Monte Carlo give justice to instantons?

NASA Astrophysics Data System (ADS)

Fucito, F.; Solomon, S.

1984-01-01

The results of the standard local Monte Carlo are changed by offering instantons as candidates in the Metropolis procedure. We also define an O(3) topological charge with no contribution from planar dislocations. The RG behavior is still not recovered. Bantrell Fellow in Theoretical Physics.

The role of twinning deformation on the hardening response of polycrystalline magnesium from discrete dislocation dynamics simulations

DOE PAGES

Fan, Haidong; Aubry, Sylvie; Arsenlis, Athanasios; ...

2015-04-13

The mechanical response of micro-twinned polycrystalline magnesium was studied through three-dimensional discrete dislocation dynamics (DDD). A systematic interaction model between dislocations and (1012) tension twin boundaries (TBs) was proposed and introduced into the DDD framework. In addition, a nominal grain boundary (GB) model agreeing with experimental results was also introduced to mimic the GB’s barrier effect. The current simulation results show that TBs act as a strong obstacle to gliding dislocations, which contributes significantly to the hardening behavior of magnesium. On the other hand, the deformation accommodated by twinning plays a softening role. Therefore, the concave shape of the Mgmore » stress-strain curve results from the competition between dislocation-TB induced hardening and twinning deformation induced softening. At low strain levels, twinning deformation induced softening dominates and a decreasing hardening rate is observed in Stage-I. In Stage-II, both the hardening and softening effects decline, but twinning deformation induced softening declines faster, which leads to an increasing hardening rate.« less

Finite element approximation of the fields of bulk and interfacial line defects

NASA Astrophysics Data System (ADS)

Zhang, Chiqun; Acharya, Amit; Puri, Saurabh

2018-05-01

A generalized disclination (g.disclination) theory (Acharya and Fressengeas, 2015) has been recently introduced that goes beyond treating standard translational and rotational Volterra defects in a continuously distributed defects approach; it is capable of treating the kinematics and dynamics of terminating lines of elastic strain and rotation discontinuities. In this work, a numerical method is developed to solve for the stress and distortion fields of g.disclination systems. Problems of small and finite deformation theory are considered. The fields of a single disclination, a single dislocation treated as a disclination dipole, a tilt grain boundary, a misfitting grain boundary with disconnections, a through twin boundary, a terminating twin boundary, a through grain boundary, a star disclination/penta-twin, a disclination loop (with twist and wedge segments), and a plate, a lenticular, and a needle inclusion are approximated. It is demonstrated that while the far-field topological identity of a dislocation of appropriate strength and a disclination-dipole plus a slip dislocation comprising a disconnection are the same, the latter microstructure is energetically favorable. This underscores the complementary importance of all of topology, geometry, and energetics in understanding defect mechanics. It is established that finite element approximations of fields of interfacial and bulk line defects can be achieved in a systematic and routine manner, thus contributing to the study of intricate defect microstructures in the scientific understanding and predictive design of materials. Our work also represents one systematic way of studying the interaction of (g.)disclinations and dislocations as topological defects, a subject of considerable subtlety and conceptual importance (Aharoni et al., 2017; Mermin, 1979).

Effects of dislocations on polycrystal anelasticity

NASA Astrophysics Data System (ADS)

Sasaki, Y.; Takei, Y.; McCarthy, C.; Suzuki, A.

2017-12-01

Effects of dislocations on the seismic velocity and attenuation have been poorly understood, because only a few experimental studies have been performed [Guéguen et al., 1989; Farla et al., 2012]. By using organic borneol as a rock analogue, we measured dislocation-induced anelasticity accurately over a broad frequency range. We first measured the flow law of borneol aggregates by uniaxial compression tests under a confining pressure of 0.8 MPa. A transition from diffusion creep (n = 1) to dislocation creep (n = 5) was captured at about σ = 1 MPa (40°C-50°C). After deforming in the dislocation creep regime, sample microstructure showed irregular grain shape consistent with grain boundary migration. Next, we conducted three creep tests at σ = 0.27 MPa (diffusion creep regime), σ = 1.3 MPa and σ = 1.9 MPa (dislocation creep regime) on the same sample in increasing order, and measured Young's modulus E and attenuation Q-1 after each creep test by forced oscillation tests. The results show that as σ increased, E decreased and Q-1 increased. These changes induced by dislocations, however, almost fully recovered during the forced oscillation tests performed for about two weeks under a small stress (σ = 0.27 MPa) due to the dislocation recovery (annihilation). In order to constrain the time scale of the dislocation-induced anelastic relaxation, we further measured Young's modulus E at ultrasonic frequency before and after the dislocation creep and found that E at 106 Hz is not influenced by dislocations. Because E at 100 Hz is reduced by dislocations by 10%, the dislocation-induced anelastic relaxation occurs mostly between 102-106 Hz which is at a higher frequency than grain-boundary-induced anelasticity. To avoid dislocation recovery during the anelasticity measurement, we are now trying to perform an in-situ measurement of anelasticity while simultaneously deforming under a high stress associated with dislocation creep. The combination of persistent creep stress with small amplitude perturbations is similar to a seismic wave traveling through a region of active tectonic deformation.

Orientation dependence of grain-boundary energy in metals in the view of a pseudoheterophase dislocation core model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Missol, W.

A new dislocation model for symmetric tilt grain boundaries was developed as a basis for deriving the quantitative dependence of grain-boundary energy upon misorientation angle in the form of an expression similar to that given by Read and Shockley (Phys. Rev. 78: 275(1950)). The range of applicability of this equation was extended to over 20 degrees. A comparison of theory and experiment was made for Bi, Ag, Cu, and Fe--Si 3 percent in the teen-degree range of misorientation angles and for Au, ..cap alpha..-Fe, Mo, and W in the high-angle range.

Spatial distribution of structural defects in Cz-seeded directionally solidified silicon ingots: An etch pit study

NASA Astrophysics Data System (ADS)

Lantreibecq, A.; Legros, M.; Plassat, N.; Monchoux, J. P.; Pihan, E.

2018-02-01

The PV properties of wafers processed from Cz-seeded directionally solidified silicon ingots suffer from variable structural defects. In this study, we draw an overview on the types of structural defects encountered in the specific case of full 〈1 0 0〉 oriented growth. We found micro twins, background dislocations, and subgrains boundaries. We discuss the possible links between thermomechanical stresses and growth processes with spatial evolution of both background dislocation densities and subgrain boundaries length.

Atomistic calculations of dislocation core energy in aluminium

DOE PAGES

Zhou, X. W.; Sills, R. B.; Ward, D. K.; ...

2017-02-16

A robust molecular dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: it does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield highly converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and Burgers vector. These calculations show that, for the face-centred-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elasticmore » energy: Ec = A·sin 2β + B·cos 2β, and this dependence is independent of temperature between 100 and 300 K. By further analysing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and radius of a perfect versus extended dislocation. With our methodology, the dislocation core energy can be accurately accounted for in models of plastic deformation.« less

Atomistic calculations of dislocation core energy in aluminium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, X. W.; Sills, R. B.; Ward, D. K.

A robust molecular dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: it does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield highly converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and Burgers vector. These calculations show that, for the face-centred-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elasticmore » energy: Ec = A·sin 2β + B·cos 2β, and this dependence is independent of temperature between 100 and 300 K. By further analysing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and radius of a perfect versus extended dislocation. With our methodology, the dislocation core energy can be accurately accounted for in models of plastic deformation.« less

Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface

DOE PAGES

Sun, Ce; Paulauskas, Tadas; Sen, Fatih G.; ...

2016-06-03

Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1–10]/ (110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocationmore » cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. In conclusion, this report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis.« less

Study on the dynamic recrystallization model and mechanism of nuclear grade 316LN austenitic stainless steel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Shenglong; Zhang, Mingxian; Wu, Huanchun

In this study, the dynamic recrystallization behaviors of a nuclear grade 316LN austenitic stainless steel were researched through hot compression experiment performed on a Gleeble-1500 simulator at temperatures of 900–1250 °C and strain rates of 0.01–1 s{sup −1}. By multiple linear regressions of the flow stress-strain data, the dynamic recrystallization mathematical models of this steel as functions of strain rate, strain and temperature were developed. Then these models were verified in a real experiment. Furthermore, the dynamic recrystallization mechanism of the steel was determined. The results indicated that the subgrains in this steel are formed through dislocations polygonization and thenmore » grow up through subgrain boundaries migration towards high density dislocation areas and subgrain coalescence mechanism. Dynamic recrystallization nucleation performs in grain boundary bulging mechanism and subgrain growth mechanism. The nuclei grow up through high angle grain boundaries migration. - Highlights: •Establish the DRX mathematical models of nuclear grade 316LN stainless steel •Determine the DRX mechanism of this steel •Subgrains are formed through dislocations polygonization. •Subgrains grow up through subgrain boundaries migration and coalescence mechanism. •DRX nucleation performs in grain boundary bulging mechanism and subgrain growth mechanism.« less

Glide Dislocations Dissociation in Inversion Domain Boundaries of Plastically Deformed Aluminium Nitride

NASA Astrophysics Data System (ADS)

Feregotto, Virginia; Michel, Jean-Pierre

1996-09-01

A ten per cent plastic deformation of polycrystalline aluminium nitride, at a temperature ranging from 1500 to 1650 ^{circ}C creates a new kind of intragranular defect. Observed by transmission electron microscopy, the look like torsion subboundaries created by dislocations with 1/3<~ngle11bar{2}0rangle Burgers vectors and so nodes are dissociated into Shockley partials. They are located in the basal plane. In fact, these defects appear only in the plane areas of grown-in defects, the inversion domain boundaries. The formation of these faulted networks is interpreted as being the ultimate stage of the interactions between inversion domain boundaries and glide dislocations. Une déformation plastique de 10 % de nitrure d'aluminium polycristallin, entre 1500 et 1650 ^{circ}C introduit un nouveau type de défauts intragranulaires. Au microscope électronique par transmission, ils apparaissent comme des sous-joints de torsion créés par des dislocations de vecteurs de Burgers 1/3<~ngle11bar{2}0rangle dont les nœuds triples sont dissociés en partielles de Shockley ; ils sont situés dans le plan de base. En fait, ces défauts ne se produisent que sur les parties planes de défauts originels, les parois de domaines d'inversion. La formation de ces réseaux fautés est analysée comme l'ultime stade des interactions entre parois de domaines d'inversion et dislocations de glissement.

Theory of interacting dislocations on cylinders.

PubMed

Amir, Ariel; Paulose, Jayson; Nelson, David R

2013-04-01

We study the mechanics and statistical physics of dislocations interacting on cylinders, motivated by the elongation of rod-shaped bacterial cell walls and cylindrical assemblies of colloidal particles subject to external stresses. The interaction energy and forces between dislocations are solved analytically, and analyzed asymptotically. The results of continuum elastic theory agree well with numerical simulations on finite lattices even for relatively small systems. Isolated dislocations on a cylinder act like grain boundaries. With colloidal crystals in mind, we show that saddle points are created by a Peach-Koehler force on the dislocations in the circumferential direction, causing dislocation pairs to unbind. The thermal nucleation rate of dislocation unbinding is calculated, for an arbitrary mobility tensor and external stress, including the case of a twist-induced Peach-Koehler force along the cylinder axis. Surprisingly rich phenomena arise for dislocations on cylinders, despite their vanishing Gaussian curvature.

Identifying deformation mechanisms in the NEEM ice core using EBSD measurements

NASA Astrophysics Data System (ADS)

Kuiper, Ernst-Jan; Weikusat, Ilka; Drury, Martyn R.; Pennock, Gill M.; de Winter, Matthijs D. A.

2015-04-01

Deformation of ice in continental sized ice sheets determines the flow behavior of ice towards the sea. Basal dislocation glide is assumed to be the dominant deformation mechanism in the creep deformation of natural ice, but non-basal glide is active as well. Knowledge of what types of deformation mechanisms are active in polar ice is critical in predicting the response of ice sheets in future warmer climates and its contribution to sea level rise, because the activity of deformation mechanisms depends critically on deformation conditions (such as temperature) as well as on the material properties (such as grain size). One of the methods to study the deformation mechanisms in natural materials is Electron Backscattered Diffraction (EBSD). We obtained ca. 50 EBSD maps of five different depths from a Greenlandic ice core (NEEM). The step size varied between 8 and 25 micron depending on the size of the deformation features. The size of the maps varied from 2000 to 10000 grid point. Indexing rates were up to 95%, partially by saving and reanalyzing the EBSP patterns. With this method we can characterize subgrain boundaries and determine the lattice rotation configurations of each individual subgrain. Combining these observations with arrangement/geometry of subgrain boundaries the dislocation types can be determined, which form these boundaries. Three main types of subgrain boundaries have been recognized in Antarctic (EDML) ice core¹². Here, we present the first results obtained from EBSD measurements performed on the NEEM ice core samples from the last glacial period, focusing on the relevance of dislocation activity of the possible slip systems. Preliminary results show that all three subgrain types, recognized in the EDML core, occur in the NEEM samples. In addition to the classical boundaries made up of basal dislocations, subgrain boundaries made of non-basal dislocations are also common. ¹Weikusat, I.; de Winter, D. A. M.; Pennock, G. M.; Hayles, M.; Schneijdenberg, C. T. W. M. Drury, M. R. Cryogenic EBSD on ice: preserving a stable surface in a low pressure SEM. J. Microsc., 2010, doi: 10.1111/j.1365-2818.2010.03471.x ²Weikusat, I.; Miyamoto, A.; Faria, S. H.; Kipfstuhl, S.; Azuma, N.; Hondoh. T. Subgrain boundaries in Antarctic ice quantified by X-ray Laue diffraction. J. of Glaciol., 2011, 57, 85-94

Powder metallurgy processing and deformation characteristics of bulk multimodal nickel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farbaniec, L., E-mail: lfarban1@jhu.edu; Dirras, G., E-mail: dirras@univ-paris13.fr; Krawczynska, A.

2014-08-15

Spark plasma sintering was used to process bulk nickel samples from a blend of three powder types. The resulting multimodal microstructure was made of coarse (average size ∼ 135 μm) spherical microcrystalline entities (the core) surrounded by a fine-grained matrix (average grain size ∼ 1.5 μm) or a thick rim (the shell) distinguishable from the matrix. Tensile tests revealed yield strength of ∼ 470 MPa that was accompanied by limited ductility (∼ 2.8% plastic strain). Microstructure observation after testing showed debonding at interfaces between the matrix and the coarse entities, but in many instances, shallow dimples within the rim weremore » observed indicating local ductile events in the shell. Dislocation emission and annihilation at grain boundaries and twinning at crack tip were the main deformation mechanisms taking place within the fine-grained matrix as revealed by in-situ transmission electron microscopy. Estimation of the stress from loop's curvature and dislocation pile-up indicates that dislocation emission from grain boundaries and grain boundary overcoming largely contributes to the flow stress. - Highlights: • Bulk multi-modal Ni was processed by SPS from a powder blend. • Ultrafine-grained matrix or rim observed around spherical microcrystalline entities • Yield strength (470 MPa) and ductility (2.8% plastic strain) were measured. • Debonding was found at the matrix/microcrystalline entity interfaces. • In-situ TEM showed twinning, dislocation emission and annihilation at grain boundaries.« less

Mechanical properties and crack growth behavior of polycrystalline copper using molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Qiu, Ren-Zheng; Li, Chi-Chen; Fang, Te-Hua

2017-08-01

This study investigated the mechanical properties and crack propagation behavior of polycrystalline copper using a molecular dynamics simulation. The effects of temperature, grain size, and crack length were evaluated in terms of atomic trajectories, slip vectors, common neighbor analysis, the material’s stress-strain diagram and Young’s modulus. The simulation results show that the grain boundary of the material is more easily damaged at high temperatures and that grain boundaries will combine at the crack tip. From the stress-strain diagram, it was observed that the maximum stress increased as the temperature decreased. In contrast, the maximum stress was reduced by increasing the temperature. With regard to the effect of the grain size, when the grain size was too small, the structure of the sample deformed due to the effect of atomic interactions, which caused the grain boundary structure to be disordered in general. However, when the grain size was larger, dislocations appeared and began to move from the tip of the crack, which led to a new dislocation phenomenon. With regards to the effect of the crack length, the tip of the crack did not affect the sample’s material when the crack length was less than 5 nm. However, when the crack length was above 7.5 nm, the grain boundary was damaged, and twinning structures and dislocations appeared on both sides of the crack tip. This is because the tip of the crack was blunt at first before sharpening due to the dislocation effect.

Microstructure and Mechanical Properties Evolution of the Al, C-Containing CoCrFeNiMn-Type High-Entropy Alloy during Cold Rolling.

PubMed

Klimova, Margarita; Stepanov, Nikita; Shaysultanov, Dmitry; Chernichenko, Ruslan; Yurchenko, Nikita; Sanin, Vladimir; Zherebtsov, Sergey

2017-12-29

The effect of cold rolling on the microstructure and mechanical properties of an Al- and C-containing CoCrFeNiMn-type high-entropy alloy was reported. The alloy with a chemical composition (at %) of (20-23) Co, Cr, Fe, and Ni; 8.82 Mn; 3.37 Al; and 0.69 C was produced by self-propagating high-temperature synthesis with subsequent induction. In the initial as-cast condition the alloy had an face centered cubic single-phase coarse-grained structure. Microstructure evolution was mostly associated with either planar dislocation glide at relatively low deformation during rolling (up to 20%) or deformation twinning and shear banding at higher strain. After 80% reduction, a heavily deformed twinned/subgrained structure was observed. A comparison with the equiatomic CoCrFeNiMn alloy revealed higher dislocation density at all stages of cold rolling and later onset of deformation twinning that was attributed to a stacking fault energy increase in the program alloy; this assumption was confirmed by calculations. In the initial as-cast condition the alloy had low yield strength of 210 MPa with yet very high uniform elongation of 74%. After 80% rolling, yield strength approached 1310 MPa while uniform elongation decreased to 1.3%. Substructure strengthening was found to be dominated at low rolling reductions (<40%), while grain (twin) boundary strengthening prevailed at higher strains.

Unraveling Recrystallization Mechanisms Governing Texture Development from Rare Earth Element Additions to Magnesium

NASA Astrophysics Data System (ADS)

Imandoust, Aidin

The origin of texture components associated with rare-earth (RE) element additions in wrought magnesium (Mg) alloys is a long-standing problem in magnesium technology. The objective of this research is to identify the mechanisms accountable for rare-earth texture during dynamic recrystallization (DRX). Towards this end, we designed binary Mg-Cerium and Mg-Gadolinium alloys along with complex alloy compositions containing zinc, yttrium and Mischmetal. Binary alloys along with pure Mg were designed to individually investigate their effects on texture evolutions, while complex compositions are designed to develop randomized texture, and be used in automotive and aerospace applications. We selected indirect extrusion to thermo-mechanically process our materials. Different extrusion ratios and speeds were designed to produce partially and fully recrystallized microstructures, allowing us to analyze DRX from its early stages to completion. X-ray diffraction, electron backscattered diffraction (EBSD) and transmission electron microscopy (TEM) were used to conduct microstructure and texture analyses. Our analyses revealed that rare-earth elements in zinc-containing magnesium alloys promote discontinuous dynamic recrystallization at the grain boundaries. During nucleation, the effect of rare earth elements on orientation selection was explained by the concomitant actions of multiple Taylor axes in the same grain. Isotropic grain growth was observed due to rare earth elements segregating to grain boundaries, which lead to texture randomization. The nucleation in binary Mg-RE alloys took place by continuous formation of necklace structures. Stochastic relaxation of basal and non-basal dislocations into low-angle grain boundaries produced chains of embryos with nearly random orientations. Schmid factor analysis showed a lower net activation of dislocations in RE textured grains compared to ones on the other side of the stereographic triangle. Lower dislocation densities within RE grains favored their growth by setting the boundary migration direction toward grains with higher dislocation density, thereby decreasing the system energy. We investigated the influence of RE elements on extension twinning induced hardening. RE addition enhanced tensile twinning induced hardening significantly. EBSD analysis illustrated that tensile twins cross low angle grain boundaries in Mg-RE alloys, which produced large twins and facilitated transmutation of basal to prismatic dislocations. Higher activity of pyramidal II dislocations in Mg-RE alloys resulted in higher twinning induced hardening.

Experimental investigation of grain boundaries misorientations and nano twinning induced strengthening on addition of silicon carbide in pulse electrodeposited nickel tungsten composite coating

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rahman, O.S. Asiq; Wasekar, Nitin P.; Sundararajan, G.

Nanoindentation was performed on silicon carbide (SiC) reinforced pulse electrodeposited nickel-tungsten (Ni-W) composite coating. Addition of 5 vol.% of SiC in Ni-W coating increased the hardness from 10.31 ± 0.65 GPa to 14.32 ± 0.63 GPa and elastic modulus from 119.74 ± 3.15 GPa to 139.26 ± 2.09 GPa. Increased hardness and elastic modulus directly translates to the improved strengthening in the coating. An experimental investigation of strengthening mechanism was carried out in Ni-W-5 vol.% SiC alloy. Two simultaneous phenomena viz. grain refinement and increased internal strain was observed, which increased the dislocation density from 5.51 × 10{sup 18} m{supmore » −2} to 1.346 × 10{sup 19} m{sup −2} on reinforcement of 5 vol.% of SiC in Ni-W coating. Increased dislocation density promoted the formation of grain boundary misorientations and nano twinning. Low angle grain boundary, high angle grain boundary and nano twinning were identified using high resolution transmission electron microscope (HR-TEM) image and their role in strengthening mechanism was discussed in details. - Highlights: • SiC reinforced pulse electrodeposition Ni-W coating was deposited on steel. • Nanoindentation showed the increased mechanical properties on addition of SiC. • Grain refinement and increased internal strain was observed in Ni-W-SiC coating. • Dislocation density increased on reinforcement of SiC in Ni-W coating. • Increased dislocation density triggered grain boundary misorientation and twinning.« less

Cellular interface morphologies in directional solidification. II - The effect of grain boundaries

NASA Technical Reports Server (NTRS)

Ungar, Lyle H.; Brown, Robert A.

1984-01-01

A singular perturbation analysis valid for small grain-boundary slopes is used with the one-sided model for solidification to show that grain boundaries introduce imperfections into the symmetry of the developing cellular interfaces which rupture the junction between the family of planar shapes and the bifurcating cellular families. Undulating interfaces are shown to develop first near grain boundaries, and to evolve with decreasing temperature gradient either by a smooth transition from the almost planar family or by a sudden jump to moderate-amplitude cellular forms, depending on the growth rate.

A finite element-boundary integral method for cavities in a circular cylinder

NASA Technical Reports Server (NTRS)

Kempel, Leo C.; Volakis, John L.

1992-01-01

Conformal antenna arrays offer many cost and weight advantages over conventional antenna systems. However, due to a lack of rigorous mathematical models for conformal antenna arrays, antenna designers resort to measurement and planar antenna concepts for designing non-planar conformal antennas. Recently, we have found the finite element-boundary integral method to be very successful in modeling large planar arrays of arbitrary composition in a metallic plane. We extend this formulation to conformal arrays on large metallic cylinders. In this report, we develop the mathematical formulation. In particular, we discuss the shape functions, the resulting finite elements and the boundary integral equations, and the solution of the conformal finite element-boundary integral system. Some validation results are presented and we further show how this formulation can be applied with minimal computational and memory resources.

Creep of quartz by dislocation and grain boundary processes

NASA Astrophysics Data System (ADS)

Fukuda, J. I.; Holyoke, C. W., III; Kronenberg, A. K.

2015-12-01

Wet polycrystalline quartz aggregates deformed at temperatures T of 600°-900°C and strain rates of 10-4-10-6 s-1 at a confining pressure Pc of 1.5 GPa exhibit plasticity at low T, governed by dislocation glide and limited recovery, and grain size-sensitive creep at high T, governed by diffusion and sliding at grain boundaries. Quartz aggregates were HIP-synthesized, subjecting natural milky quartz powder to T=900°C and Pc=1.5 GPa, and grain sizes (2 to 25 mm) were varied by annealing at these conditions for up to 10 days. Infrared absorption spectra exhibit a broad OH band at 3400 cm-1 due to molecular water inclusions with a calculated OH content (~4000 ppm, H/106Si) that is unchanged by deformation. Rate-stepping experiments reveal different stress-strain rate functions at different temperatures and grain sizes, which correspond to differing stress-temperature sensitivities. At 600-700°C and grain sizes of 5-10 mm, flow law parameters compare favorably with those for basal plasticity and dislocation creep of wet quartzites (effective stress exponents n of 3 to 6 and activation enthalpy H* ~150 kJ/mol). Deformed samples show undulatory extinction, limited recrystallization, and c-axis maxima parallel to the shortening direction. Similarly fine-grained samples deformed at 800°-900°C exhibit flow parameters n=1.3-2.0 and H*=135-200 kJ/mol corresponding to grain size-sensitive Newtonian creep. Deformed samples show some undulatory extinction and grain sizes change by recrystallization; however, grain boundary deformation processes are indicated by the low value of n. Our experimental results for grain size-sensitive creep can be compared with models of grain boundary diffusion and grain boundary sliding using measured rates of silicon grain boundary diffusion. While many quartz mylonites show microstructural and textural evidence for dislocation creep, results for grain size-sensitive creep may apply to very fine-grained (<10 mm) quartz mylonites.

Effect of temperature on the nano/microstructure and mechanical behavior of nanotwinned Ag films

DOE PAGES

Zhang, Huan; Geng, Jie; Ott, Ryan T.; ...

2015-06-24

In situ and ex situ annealed nanotwinned (NT) Ag thin films have been investigated by TEM and tensile testing to reveal the thermal stability of the twin boundaries, grain boundaries, dislocation densities, and their respective influence of the macroscopic yield stress. The NT Ag films synthesized by magnetron sputtering form both coherent (CTB, Σ3{111}) and incoherent (ITB, Σ3{112}) twin boundaries that are thermally stable up to 473 K (200 Celsius), i.e., no obvious changes in grain size, twin spacing, and yield stress. In situ TEM observations show the dislocations become mobile at 453 K (180 Celsius) resulting in dislocation annihilationmore » primarily at twin and grain boundaries. Rotation of grains with low-angle grain boundaries was observed during in situ heating, resulting in the growth of columnar grains above 453 K (180 Celsius). However, no noticeable changes in the spacings of CTBs were observed during the entire in situ and ex situ annealing [up to 873 K (600 Celsius)]. The increase in grain size and concomitant decrease in yield stress following annealing at various temperatures can be described by the Hall-Petch relationship, demonstrating that grain size rather than twin spacing is most sensitive to thermal annealing and plays a dominant role in the deformation of NT Ag films.« less

Effect of post-irradiation annealing on the irradiated microstructure of neutron-irradiated 304L stainless steel

NASA Astrophysics Data System (ADS)

Jiao, Z.; Hesterberg, J.; Was, G. S.

2018-03-01

Post-irradiation annealing was performed on a 304L SS that was irradiated to 5.9 dpa in the Barsebäck 1 BWR reactor. Evolution of dislocation loops, radiation-induced solute clusters and radiation-induced segregation at the grain boundary was investigated following thermal annealing at 500 °C and 550 °C up to 20 h. Dislocation loops, Ni-Si and Al-Cu clusters, and enrichment of Ni, Si and depletion of Cr at the grain boundary were observed in the as-irradiated condition. Dislocation loop size did not change significantly after annealing at 550 °C for 5 h but the loop number density decreased considerably and loops mostly disappeared after annealing at 550 °C for 20 h. The average size of Ni-Si and Al-Cu clusters increased while the number density decreased with annealing. The increase in cluster size was due to diffusion of solutes rather than cluster coarsening. Significant volume fractions of Ni-Si and Al-Cu clusters still remained after annealing at 550 °C for 20 h. Substantial recovery of Cr and Ni at the grain boundary was observed after annealing at 550 °C for 5 h but neither Cr nor Ni was fully recovered after 20 h. Annihilation of dislocation loops, driven by the thermal vacancy concentration gradient caused by the strain field and stacking fault associated with the loops appeared to be faster than annihilation of solute clusters and recovery of Ni and Si at the grain boundary, both of which are driven by the solute concentration gradients.

Dislocation filtering in GaN nanostructures.

PubMed

Colby, Robert; Liang, Zhiwen; Wildeson, Isaac H; Ewoldt, David A; Sands, Timothy D; García, R Edwin; Stach, Eric A

2010-05-12

Dislocation filtering in GaN by selective area growth through a nanoporous template is examined both by transmission electron microscopy and numerical modeling. These nanorods grow epitaxially from the (0001)-oriented GaN underlayer through the approximately 100 nm thick template and naturally terminate with hexagonal pyramid-shaped caps. It is demonstrated that for a certain window of geometric parameters a threading dislocation growing within a GaN nanorod is likely to be excluded by the strong image forces of the nearby free surfaces. Approximately 3000 nanorods were examined in cross-section, including growth through 50 and 80 nm diameter pores. The very few threading dislocations not filtered by the template turn toward a free surface within the nanorod, exiting less than 50 nm past the base of the template. The potential active region for light-emitting diode devices based on these nanorods would have been entirely free of threading dislocations for all samples examined. A greater than 2 orders of magnitude reduction in threading dislocation density can be surmised from a data set of this size. A finite element-based implementation of the eigenstrain model was employed to corroborate the experimentally observed data and examine a larger range of potential nanorod geometries, providing a simple map of the different regimes of dislocation filtering for this class of GaN nanorods. These results indicate that nanostructured semiconductor materials are effective at eliminating deleterious extended defects, as necessary to enhance the optoelectronic performance and device lifetimes compared to conventional planar heterostructures.

On the small angle twist sub-grain boundaries in Ti3AlC2.

PubMed

Zhang, Hui; Zhang, Chao; Hu, Tao; Zhan, Xun; Wang, Xiaohui; Zhou, Yanchun

2016-04-01

Tilt-dominated grain boundaries have been investigated in depth in the deformation of MAX phases. In stark contrast, another important type of grain boundaries, twist grain boundaries, have long been overlooked. Here, we report on the observation of small angle twist sub-grain boundaries in a typical MAX phase Ti3AlC2 compressed at 1200 °C, which comprise hexagonal screw dislocation networks formed by basal dislocation reactions. By first-principles investigations on atomic-scale deformation and general stacking fault energy landscapes, it is unequivocally demonstrated that the twist sub-grain boundaries are most likely located between Al and Ti4f (Ti located at the 4f Wyckoff sites of P63/mmc) layers, with breaking of the weakly bonded Al-Ti4f. The twist angle increases with the increase of deformation and is estimated to be around 0.5° for a deformation of 26%. This work may shed light on sub-grain boundaries of MAX phases, and provide fundamental information for future atomic-scale simulations.

Quantitative analysis of defects in silicon. Silicon sheet growth development for the large are silicon sheet task of the low-cost solar array project

NASA Technical Reports Server (NTRS)

Natesh, R.; Smith, J. M.; Bruce, T.; Oidwai, H. A.

1980-01-01

One hundred and seventy four silicon sheet samples were analyzed for twin boundary density, dislocation pit density, and grain boundary length. Procedures were developed for the quantitative analysis of the twin boundary and dislocation pit densities using a QTM-720 Quantitative Image Analyzing system. The QTM-720 system was upgraded with the addition of a PDP 11/03 mini-computer with dual floppy disc drive, a digital equipment writer high speed printer, and a field-image feature interface module. Three versions of a computer program that controls the data acquisition and analysis on the QTM-720 were written. Procedures for the chemical polishing and etching were also developed.

The Microstructural Evolution and Special Flow Behavior of Ti-5Al-2Sn-2Zr-4Mo-4Cr During Isothermal Compression at a Low Strain Rate

NASA Astrophysics Data System (ADS)

Sun, J. Z.; Li, M. Q.; Li, H.

2017-09-01

The microstructural evolution and special flow behavior of Ti-5Al-2Sn-2Zr-4Mo-4Cr during isothermal compression at a strain rate of 0.0001 s-1 were investigated. The dislocation climbs in elongated α grains resulted in the formation of low-angle boundaries that transform into high-angle boundaries with greater deformation, and the elongated α grains subsequently separated into homogenous globular α grains with the penetration of the β phase. The simultaneous occurrence of discontinuous dynamic recrystallization and continuous dynamic recrystallization in the primary β grains resulted in a trimode grain distribution. The β grains surrounded by dislocations presented an equilateral-hexagonal morphology, which suggests that grain boundary sliding through dislocation climbs was the main deformation mechanism. The true stress-strain curves for 1073 and 1113 K abnormally intersect at a strain of 0.35, related to the α → β phase transformation and distinct growth of the β grain size.

[A microstructural approach to fatigue crack processes in poly crystalline BCC materials]. Progress report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gerberich, W.W.

1992-12-31

Objective was to study fatigue where a combination of low temperature and cyclic loading produced cyclic cleavage in bcc Fe-base systems. Both dislocation dynamics and quasi-statics of crack growth were probed. This document reviews progress over the past 6 years: hydrogen embrittlement and cleavage, computations (stress near crack tip), dislocation emission from grain boundaries, fracture process zones, and understanding brittle fracture at the atomistic/dislocation scales and at the microscopic/macroscopic scale.

Effect of Microstructural Interfaces on the Mechanical Response of Crystalline Metallic Materials

NASA Astrophysics Data System (ADS)

Aitken, Zachary H.

Advances in nano-scale mechanical testing have brought about progress in the understanding of physical phenomena in materials and a measure of control in the fabrication of novel materials. In contrast to bulk materials that display size-invariant mechanical properties, sub-micron metallic samples show a critical dependence on sample size. The strength of nano-scale single crystalline metals is well-described by a power-law function, sigma ∝ D-n, where D is a critical sample size and n is a experimentally-fit positive exponent. This relationship is attributed to source-driven plasticity and demonstrates a strengthening as the decreasing sample size begins to limit the size and number of dislocation sources. A full understanding of this size-dependence is complicated by the presence of microstructural features such as interfaces that can compete with the dominant dislocation-based deformation mechanisms. In this thesis, the effects of microstructural features such as grain boundaries and anisotropic crystallinity on nano-scale metals are investigated through uniaxial compression testing. We find that nano-sized Cu covered by a hard coating displays a Bauschinger effect and the emergence of this behavior can be explained through a simple dislocation-based analytic model. Al nano-pillars containing a single vertically-oriented coincident site lattice grain boundary are found to show similar deformation to single-crystalline nano-pillars with slip traces passing through the grain boundary. With increasing tilt angle of the grain boundary from the pillar axis, we observe a transition from dislocation-dominated deformation to grain boundary sliding. Crystallites are observed to shear along the grain boundary and molecular dynamics simulations reveal a mechanism of atomic migration that accommodates boundary sliding. We conclude with an analysis of the effects of inherent crystal anisotropy and alloying on the mechanical behavior of the Mg alloy, AZ31. Through comparison to pure Mg, we show that the size effect dominates the strength of samples below 10 microm, that differences in the size effect between hexagonal slip systems is due to the inherent crystal anisotropy, suggesting that the fundamental mechanism of the size effect in these slip systems is the same.

Analytical model of the effect of misfit dislocation character on the bubble-to-void transition in metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martínez, Enrique; Schwen, Daniel; Hetherly, Jeffrey

Here, this paper addresses the role of misfit dislocations in the nucleation and growth of nanoscale He bubbles at interfaces. In a recent work, we studied the nanoscale effects on the capillarity equation and on equilibrium conditions. We proposed an expression for surface energy and for the equation of state, EOS, for He in bubbles, which have a size dependence that captures the role of the interface forces, which become relevant at the nanoscale. Here we determine the EOS for several twist grain boundaries in Fe and Cu and incorporate these results into the rate equation that determines the bubble-to-voidmore » transition, focusing on the influence of interface dislocations on the evaporation rate of vacancies. We find a significant effect of the magnitude of the Burgers vector of the dislocations on the critical radius for the transition. In conclusion, these results give a quantitative way to characterize grain boundaries in their ability to capture He and alter the onset of swelling.« less

Primary combination of phase-field and discrete dislocation dynamics methods for investigating athermal plastic deformation in various realistic Ni-base single crystal superalloy microstructures

NASA Astrophysics Data System (ADS)

Gao, Siwen; Rajendran, Mohan Kumar; Fivel, Marc; Ma, Anxin; Shchyglo, Oleg; Hartmaier, Alexander; Steinbach, Ingo

2015-10-01

Three-dimensional discrete dislocation dynamics (DDD) simulations in combination with the phase-field method are performed to investigate the influence of different realistic Ni-base single crystal superalloy microstructures with the same volume fraction of {γ\\prime} precipitates on plastic deformation at room temperature. The phase-field method is used to generate realistic microstructures as the boundary conditions for DDD simulations in which a constant high uniaxial tensile load is applied along different crystallographic directions. In addition, the lattice mismatch between the γ and {γ\\prime} phases is taken into account as a source of internal stresses. Due to the high antiphase boundary energy and the rare formation of superdislocations, precipitate cutting is not observed in the present simulations. Therefore, the plastic deformation is mainly caused by dislocation motion in γ matrix channels. From a comparison of the macroscopic mechanical response and the dislocation evolution for different microstructures in each loading direction, we found that, for a given {γ\\prime} phase volume fraction, the optimal microstructure should possess narrow and homogeneous γ matrix channels.

Analytical model of the effect of misfit dislocation character on the bubble-to-void transition in metals

DOE PAGES

Martínez, Enrique; Schwen, Daniel; Hetherly, Jeffrey; ...

2015-11-30

Here, this paper addresses the role of misfit dislocations in the nucleation and growth of nanoscale He bubbles at interfaces. In a recent work, we studied the nanoscale effects on the capillarity equation and on equilibrium conditions. We proposed an expression for surface energy and for the equation of state, EOS, for He in bubbles, which have a size dependence that captures the role of the interface forces, which become relevant at the nanoscale. Here we determine the EOS for several twist grain boundaries in Fe and Cu and incorporate these results into the rate equation that determines the bubble-to-voidmore » transition, focusing on the influence of interface dislocations on the evaporation rate of vacancies. We find a significant effect of the magnitude of the Burgers vector of the dislocations on the critical radius for the transition. In conclusion, these results give a quantitative way to characterize grain boundaries in their ability to capture He and alter the onset of swelling.« less

Identical activation volumes of dislocation mobility in the [100](010) and [001](010) slip systems in natural olivine

NASA Astrophysics Data System (ADS)

Wang, Lin; Blaha, Stephan; Kawazoe, Takaaki; Miyajima, Nobuyoshi; Katsura, Tomoo

2017-03-01

Dislocation recovery experiments were performed on predeformed olivine single crystals at pressures of 2, 7 and 12 GPa and a constant temperature of 1650 K to determine the pressure dependence of the annihilation rate constants for [100](010) edge dislocation (a dislocation) and [001](010) screw dislocation (c dislocation). The constants of both types of dislocations are comparable within 0.3 orders of magnitude. The activation volumes of a and c dislocations are small and identical within error: 2.7 ± 0.2 and 2.5 ± 0.9 cm3/mol, respectively. These values are slightly larger and smaller than those of Si lattice and grain-boundary diffusions in olivine, respectively. The small and identical activation volumes for the a and c dislocations suggest that the pressure-induced fabric transition is unlikely in the asthenosphere. The decrease in seismic anisotropy with depth down in the asthenosphere may be caused by the fabric transition from A type or B type to AG type with decreasing stress with depth.

Analysis of defect structure in silicon. Silicon sheet growth development for the large area silicon sheet task of the Low-Cost Solar array Project

NASA Technical Reports Server (NTRS)

Natesh, R.; Mena, M.; Plichta, M.; Smith, J. M.; Sellani, M. A.

1982-01-01

One hundred ninety-three silicon sheet samples, approximately 880 square centimeters, were analyzed for twin boundary density, dislocation pit density, and grain boundary length. One hundred fifteen of these samples were manufactured by a heat exchanger method, thirty-eight by edge defined film fed growth, twenty-three by the silicon on ceramics process, and ten by the dendritic web process. Seven solar cells were also step-etched to determine the internal defect distribution on these samples. Procedures were developed or the quantitative characterization of structural defects such as dislocation pits, precipitates, twin & grain boundaries using a QTM 720 quantitative image analyzing system interfaced with a PDP 11/03 mini computer. Characterization of the grain boundary length per unit area for polycrystalline samples was done by using the intercept method on an Olympus HBM Microscope.

New method for revealing dislocations in garnet: premelting decoration

NASA Astrophysics Data System (ADS)

Liu, Xiangwen; Xie, Zhanjun; Jin, Zhenmin; Li, Zhuoyue; Ao, Ping; Wu, Yikun

2018-05-01

Premelting decoration (PMD) of dislocation experiments was carried out on garnets at 1 atmosphere pressure and temperatures of 800-1000 °C. Numerous decorated lines were observed on the polished surface of heat-treated garnet grains. The results of scanning electron microscopy, laser Raman spectroscopy and transmission electron microscopy (TEM) analyses indicate that these decorated lines were generated by premelting reaction along the dislocation lines and subgrain boundaries. The constituents of decorated lines on the polished surface of garnet are hematite, magnetite, and melt. While, in the interior of garnet, their constituents changed to Al-bearing magnetite and melt. The dislocation density of a gem-quality megacrystal garnet grain by means of the PMD is similar to that obtained by TEM, which confirms that the PMD is a new reliable method for revealing dislocations in garnet. This method greatly reduces the cost and time involved in the observation of dislocation microstructures in deformed garnet.

Origin of tension-compression asymmetry in ultrafine-grained fcc metals

NASA Astrophysics Data System (ADS)

Tsuru, T.

2017-08-01

A mechanism of anomalous tension-compression (T-C) asymmetry in ultrafine-grained (UFG) metals is proposed using large-scale atomistic simulations and dislocation theory. Unlike coarse-grained metals, UFG Al exhibits remarkable T-C asymmetry of the yield stress. The atomistic simulations reveal that the yield event is not related to intragranular dislocations but caused by dislocation nucleation from the grain boundaries (GBs). The dislocation core structure associated with the stacking fault energy in Al is strongly affected by the external stress compared with Cu; specifically, high tensile stress stabilizes the dissociation into partial dislocations. These dislocations are more likely to be nucleated from GBs and form deformation twins from an energetic viewpoint. The mechanism, which is different from well-known mechanisms for nanocrystalline and amorphous metals, is unique to high-strength UFG metals and can explain the difference in T-C asymmetry between UFG Cu and Al.

Effect of annealing temperature on the thermal stress and dislocation density of mc-Si ingot grown by DS process for solar cell application

NASA Astrophysics Data System (ADS)

Sanmugavel, S.; Srinivasan, M.; Aravinth, K.; Ramasamy, P.

2018-04-01

90% of the solar industries are using crystalline silicon. Cost wise the multi-crystalline silicon solar cells are better compared to mono crystalline silicon. But because of the presence of grain boundaries, dislocations and impurities, the efficiency of the multi-crystalline silicon solar cells is lower than that of mono crystalline silicon solar cells. By reducing the defect and dislocation we can achieve high conversion efficiency. The velocity of dislocation motion increases with stress. By annealing the grown ingot at proper temperature we can decrease the stress and dislocation. Our simulation results show that the value of stress and dislocation density is decreased by annealing the grown ingot at 1400K and the input parameters can be implemented in real system to grow a better mc-Si ingot for energy harvesting applications.

Role of interfaces in deformation and fracture of ordered intermetallics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoo, M.H.; Fu, C.L.

1996-12-31

While sub- and grain-boundaries are the primary dislocation sources in Ll{sub 2} alloys, yield and flow stresses are strongly influenced by the multiplication and exhaustion of mobile dislocations from the secondary sources. The concept of enhanced microplasticity at grain boundaries due to chemical disordering is well supported by theoretical modeling, but no conclusive direct evidence exist for Ni{sub 3}Al bicrystals. The strong plastic anisotropy reported in TiAl PST (polysynthetically twinned) crystals is attributed in part to localized slip along lamellar interfaces, thus lowering the yield stress for soft orientations. Calculations of work of adhesion suggest that, intrinsically, interfacial cracking ismore » more likely to initiate on {gamma}/{gamma}-type interfaces than on the {alpha}{sub 2}/{gamma} boundary. 70 refs, 5 tabs, 5 figs.« less

System for characterizing semiconductor materials and photovoltaic device

DOEpatents

Sopori, B.L.

1996-12-03

Apparatus for detecting and mapping defects in the surfaces of polycrystalline material in a manner that distinguishes dislocation pits from grain boundaries includes a first laser of a first wavelength for illuminating a wide spot on the surface of the material, a second laser of a second relatively shorter wavelength for illuminating a relatively narrower spot on the surface of the material, a light integrating sphere with apertures for capturing light scattered by etched dislocation pits in an intermediate range away from specular reflection while allowing light scattered by etched grain boundaries in a near range from specular reflection to pass through, and optical detection devices for detecting and measuring intensities of the respective intermediate scattered light and near specular scattered light. A center blocking aperture or filter can be used to screen out specular reflected light, which would be reflected by nondefect portions of the polycrystalline material surface. An X-Y translation stage for mounting the polycrystalline material and signal processing and computer equipment accommodate raster mapping, recording, and displaying of respective dislocation and grain boundary defect densities. A special etch procedure is included, which prepares the polycrystalline material surface to produce distinguishable intermediate and near specular light scattering in patterns that have statistical relevance to the dislocation and grain boundary defect densities. A reflectance measurement of the piece of material is obtained by adding together the signals from the optical detection devices. In the case where the piece of material includes a photovoltaic device, the current induced in the device by the illuminating light can be measured with a current sensing amplifier after the light integrating sphere is moved away from the device. 22 figs.

System for characterizing semiconductor materials and photovoltaic device

DOEpatents

Sopori, Bhushan L.

1996-01-01

Apparatus for detecting and mapping defects in the surfaces of polycrystalline material in a manner that distinguishes dislocation pits from grain boundaries includes a first laser of a first wavelength for illuminating a wide spot on the surface of the material, a second laser of a second relatively shorter wavelength for illuminating a relatively narrower spot on the surface of the material, a light integrating sphere with apertures for capturing light scattered by etched dislocation pits in an intermediate range away from specular reflection while allowing light scattered by etched grain boundaries in a near range from specular reflection to pass through, and optical detection devices for detecting and measuring intensities of the respective intermediate scattered light and near specular scattered light. A center blocking aperture or filter can be used to screen out specular reflected light, which would be reflected by nondefect portions of the polycrystalline material surface. An X-Y translation stage for mounting the polycrystalline material and signal processing and computer equipment accommodate raster mapping, recording, and displaying of respective dislocation and grain boundary defect densities. A special etch procedure is included, which prepares the polycrystalline material surface to produce distinguishable intermediate and near specular light scattering in patterns that have statistical relevance to the dislocation and grain boundary defect densities. A reflectance measurement of the piece of material is obtained by adding together the signals from the optical detection devices. In the case where the piece of material includes a photovoltaic device, the current induced in the device by the illuminating light can be measured with a current sensing amplifier after the light integrating sphere is moved away from the device.

Employing Lead Thiocyanate Additive to Reduce the Hysteresis and Boost the Fill Factor of Planar Perovskite Solar Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ke, Weijun; Xiao, Chuanxiao; Wang, Changlei

2016-05-04

Lead thiocyanate in the perovskite precursor can increase the grain size of a perovskite thin film and reduce the conductivity of the grain boundaries, leading to perovskite solar cells with reduced hysteresis and enhanced fill factor. A planar perovskite solar cell with grain boundary and interface passivation achieves a steady-state efficiency of 18.42%.

Modeling and 2-D discrete simulation of dislocation dynamics for plastic deformation of metal

NASA Astrophysics Data System (ADS)

Liu, Juan; Cui, Zhenshan; Ou, Hengan; Ruan, Liqun

2013-05-01

Two methods are employed in this paper to investigate the dislocation evolution during plastic deformation of metal. One method is dislocation dynamic simulation of two-dimensional discrete dislocation dynamics (2D-DDD), and the other is dislocation dynamics modeling by means of nonlinear analysis. As screw dislocation is prone to disappear by cross-slip, only edge dislocation is taken into account in simulation. First, an approach of 2D-DDD is used to graphically simulate and exhibit the collective motion of a large number of discrete dislocations. In the beginning, initial grains are generated in the simulation cells according to the mechanism of grain growth and the initial dislocation is randomly distributed in grains and relaxed under the internal stress. During the simulation process, the externally imposed stress, the long range stress contribution of all dislocations and the short range stress caused by the grain boundaries are calculated. Under the action of these forces, dislocations begin to glide, climb, multiply, annihilate and react with each other. Besides, thermal activation process is included. Through the simulation, the distribution of dislocation and the stress-strain curves can be obtained. On the other hand, based on the classic dislocation theory, the variation of the dislocation density with time is described by nonlinear differential equations. Finite difference method (FDM) is used to solve the built differential equations. The dislocation evolution at a constant strain rate is taken as an example to verify the rationality of the model.

Application of ASTAR(TM)/Precession Electron Diffraction Technique to Quantitatively Study Defects in Nanocrystalline Metallic Materials

NASA Astrophysics Data System (ADS)

Ghamarian, Iman

Nanocrystalline metallic materials have the potential to exhibit outstanding performance which leads to their usage in challenging applications such as coatings and biomedical implant devices. To optimize the performance of nanocrystalline metallic materials according to the desired applications, it is important to have a decent understanding of the structure, processing and properties of these materials. Various efforts have been made to correlate microstructure and properties of nanocrystalline metallic materials. Based on these research activities, it is noticed that microstructure and defects (e.g., dislocations and grain boundaries) play a key role in the behavior of these materials. Therefore, it is of great importance to establish methods to quantitatively study microstructures, defects and their interactions in nanocrystalline metallic materials. Since the mechanisms controlling the properties of nanocrystalline metallic materials occur at a very small length scale, it is fairly difficult to study them. Unfortunately, most of the characterization techniques used to explore these materials do not have the high enough spatial resolution required for the characterization of these materials. For instance, by applying complex profile-fitting algorithms to X-ray diffraction patterns, it is possible to get an estimation of the average grain size and the average dislocation density within a relatively large area. However, these average values are not enough for developing meticulous phenomenological models which are able to correlate microstructure and properties of nanocrystalline metallic materials. As another example, electron backscatter diffraction technique also cannot be used widely in the characterization of these materials due to problems such as relative poor spatial resolution (which is 90 nm) and the degradation of Kikuchi diffraction patterns in severely deformed nano-size grain metallic materials. In this study, ASTAR(TM)/precession electron diffraction is introduced as a relatively new orientation microscopy technique to characterize defects (e.g., geometrically necessary dislocations and grain boundaries) in challenging nanocrystalline metallic materials. The capability of this characterization technique to quantitatively determine the dislocation density distributions of geometrically necessary dislocations in severely deformed metallic materials is assessed. Based on the developed method, it is possible to determine the distributions and accumulations of dislocations with respect to the nearest grain boundaries and triple junctions. Also, the competency of this technique to study the grain boundary character distributions of nanocrystalline metallic materials is presented.

The role of subgrain boundaries in partial melting

NASA Astrophysics Data System (ADS)

Levine, Jamie S. F.; Mosher, Sharon; Rahl, Jeffrey M.

2016-08-01

Evidence for partial melting along subgrain boundaries in quartz and plagioclase is documented for rocks from the Lost Creek Gneiss of the Llano Uplift, central Texas, the Wet Mountains of central Colorado, and the Albany-Fraser Orogen, southwestern Australia. Domains of quartz or plagioclase crystals along subgrain boundaries are preferentially involved in partial melting over unstrained domains of these minerals. Material along subgrain boundaries in quartz and plagioclase has the same morphology as melt pseudomorphs present along grain boundaries and is commonly laterally continuous with this former grain boundary melt, indicating the material along subgrain boundaries can also be categorized as a melt pseudomorph. Subgrain boundaries consist of arrays of dislocations within a crystal lattice, and unlike fractures would not act as conduits for melt migration. Instead, the presence of former melt along subgrain boundaries requires that partial melting occurred in these locations because it is kinetically more favorable for melting reactions to occur there. Preferential melting in high strain locations may be attributed to strain energy, which provides a minor energetic contribution to the reaction and leads to preferential melting in locations with weakened bonds, and/or the presence of small quantities of water associated with dislocations, which may enhance diffusion rates or locally lower the temperature needed for partial melting.

3D discrete dislocation dynamics study of creep behavior in Ni-base single crystal superalloys by a combined dislocation climb and vacancy diffusion model

NASA Astrophysics Data System (ADS)

Gao, Siwen; Fivel, Marc; Ma, Anxin; Hartmaier, Alexander

2017-05-01

A three-dimensional (3D) discrete dislocation dynamics (DDD) creep model is developed to investigate creep behavior under uniaxial tensile stress along the crystallographic [001] direction in Ni-base single crystal superalloys, which takes explicitly account of dislocation glide, climb and vacancy diffusion, but neglects phase transformation like rafting of γ‧ precipitates. The vacancy diffusion model takes internal stresses by dislocations and mismatch strains into account and it is coupled to the dislocation dynamics model in a numerically efficient way. This model is helpful for understanding the fundamental creep mechanisms in superalloys and clarifying the effects of dislocation glide and climb on creep deformation. In cases where the precipitate cutting rarely occurs, e.g. due to the high anti-phase boundary energy and the lack of superdislocations, the dislocation glide in the γ matrix and the dislocation climb along the γ/γ‧ interface dominate plastic deformation. The simulation results show that a high temperature or a high stress both promote dislocation motion and multiplication, so as to cause a large creep strain. Dislocation climb accelerated by high temperature only produces a small plastic strain, but relaxes the hardening caused by the filling γ channels and lets dislocations further glide and multiply. The strongest variation of vacancy concentration occurs in the horizontal channels, where more mixed dislocations exit and tend to climb. The increasing internal stresses due to the increasing dislocation density are easily overcome by dislocations under a high external stress that leads to a long-term dislocation glide accompanied by multiplication.

Size effect on the deformation mechanisms of nanocrystalline platinum thin films.

PubMed

Shu, Xinyu; Kong, Deli; Lu, Yan; Long, Haibo; Sun, Shiduo; Sha, Xuechao; Zhou, Hao; Chen, Yanhui; Mao, Shengcheng; Liu, Yinong

2017-10-16

This paper reports a study of time-resolved deformation process at the atomic scale of a nanocrystalline Pt thin film captured in situ under a transmission electron microscope. The main mechanism of plastic deformation was found to evolve from full dislocation activity-enabled plasticity in large grains (with grain size d > 10 nm), to partial dislocation plasticity in smaller grains (with grain size 10 nm < d < 6 nm), and grain boundary-mediated plasticity in the matrix with grain sizes d < 6 nm. The critical grain size for the transition from full dislocation activity to partial dislocation activity was estimated based on consideration of stacking fault energy. For grain boundary-mediated plasticity, the possible contributions to strain rate of grain creep, grain sliding and grain rotation to plastic deformation were estimated using established models. The contribution of grain creep is found to be negligible, the contribution of grain rotation is effective but limited in magnitude, and grain sliding is suggested to be the dominant deformation mechanism in nanocrystalline Pt thin films. This study provided the direct evidence of these deformation processes at the atomic scale.

Strain relaxation induced surface morphology of heterogeneous GaInNAs layers grown on GaAs substrate

NASA Astrophysics Data System (ADS)

Gelczuk, Ł.; Jóźwiak, G.; Moczała, M.; Dłużewski, P.; Dąbrowska-Szata, M.; Gotszalk, T. P.

2017-07-01

The partially-relaxed heterogeneous GaInNAs layers grown on GaAs substrate by atmospheric pressure vapor phase epitaxy (AP-MOVPE) were investigated by transmission electron microscopy (TEM) and atomic force microscopy (AFM). The planar-view TEM image shows a regular 2D network of misfit dislocations oriented in two orthogonal 〈1 1 0〉 crystallographic directions at the (0 0 1) layer interface. Moreover, the cross-sectional view TEM image reveals InAs-rich and V-shaped precipitates in the near surface region of the GaInNAs epitaxial layer. The resultant undulating surface morphology, known as a cross-hatch pattern, is formed as observed by AFM. The numerical analysis of the AFM image of the GaInNAs layer surface with the well-defined cross-hatch morphology enabled us to determine a lower bound of actual density of misfit dislocations. However, a close correspondence between the asymmetric distribution of interfacial misfit dislocations and undulating surface morphology is observed.

Simulation of electron transport across charged grain boundaries

NASA Astrophysics Data System (ADS)

Srikant, V.; Clarke, D. R.; Evans, P. V.

1996-09-01

The I-V (current density-electric field) characteristics of low-angle grain boundaries consisting of periodic arrays of charged dislocations are computed using a quasiclassical molecular dynamics approach. Below a critical value of the grain boundary misorientation, the computed I-V characteristics are linear whereas above they are nonlinear. The degree of nonlinearity and the voltage onset of nonlinearity are found to be dependent on the grain boundary misorientation.

Defect structure of high temperature hydride vapor phase epitaxy-grown epitaxial (0 0 0 1) AlN/sapphire using growth mode modification process

NASA Astrophysics Data System (ADS)

Su, Xujun; Zhang, Jicai; Huang, Jun; Zhang, Jinping; Wang, Jianfeng; Xu, Ke

2017-06-01

Defect structures were investigated by transmission electron microscopy for AlN/sapphire (0 0 0 1) epilayers grown by high temperature hydride vapor phase epitaxy using a growth mode modification process. The defect structures, including threading dislocations, inversion domains, and voids, were analyzed by diffraction contrast, high-resolution imaging, and convergent beam diffraction. AlN film growth was initiated at 1450 °C with high V/III ratio for 8 min. This was followed by low V/III ratio growth for 12 min. The near-interfacial region shows a high density of threading dislocations and inversion domains. Most of these dislocations have Burgers vector b = 1/3〈1 1 2 0〉 and were reduced with the formation of dislocation loops. In the middle range 400 nm < h < 2 μm, dislocations gradually aggregated and reduced to ∼109 cm-2. The inversion domains have a shuttle-like shape with staggered boundaries that deviate by ∼ ±5° from the c axis. Above 2 μm thickness, the film consists of isolated threading dislocations with a total density of 8 × 108 cm-2. Most of threading dislocations are either pure edge or mixed dislocations. The threading dislocation reduction in these films is associated with dislocation loops formation and dislocation aggregation-interaction during island growth with high V/III ratio.

Molecular dynamics study of the interaction between nanoscale interstitial dislocation loops and grain boundaries in BCC iron

NASA Astrophysics Data System (ADS)

Gao, N.; Perez, D.; Lu, G. H.; Wang, Z. G.

2018-01-01

Atomic simulations are used to investigate the interaction between nanoscale interstitial dislocation loops and grain boundaries (GBs), the subsequent evolution of the GBs' structures, and the resulting impact on mechanical properties, in BCC iron. The interaction between loops and GBs - Σ 3 { 111 } and Σ 3 { 112 } - is affected by the angle (θ) between the Burgers vector and the normal to the GB plane, as well as by the distribution of free volume (FV) and stress. Loops can be totally absorbed by Σ 3 { 111 } boundaries, while the interaction with Σ 3 { 112 } boundaries is found to change the Burgers vector and habit plane after absorption, but to otherwise leave the loop intact, resulting in selective absorption. When θ =90o , no absorption occurs in Σ 3 { 112 } . The stress accumulation induced by the absorption affects the local mechanical properties of GBs. In nanocrystalline iron sample, a similar phenomenon is also observed, resulting in rearrangement of GBs and grain growth.

Molecular-dynamics Simulation-based Cohesive Zone Representation of Intergranular Fracture Processes in Aluminum

NASA Technical Reports Server (NTRS)

Yamakov, Vesselin I.; Saether, Erik; Phillips, Dawn R.; Glaessgen, Edward H.

2006-01-01

A traction-displacement relationship that may be embedded into a cohesive zone model for microscale problems of intergranular fracture is extracted from atomistic molecular-dynamics simulations. A molecular-dynamics model for crack propagation under steady-state conditions is developed to analyze intergranular fracture along a flat 99 [1 1 0] symmetric tilt grain boundary in aluminum. Under hydrostatic tensile load, the simulation reveals asymmetric crack propagation in the two opposite directions along the grain boundary. In one direction, the crack propagates in a brittle manner by cleavage with very little or no dislocation emission, and in the other direction, the propagation is ductile through the mechanism of deformation twinning. This behavior is consistent with the Rice criterion for cleavage vs. dislocation blunting transition at the crack tip. The preference for twinning to dislocation slip is in agreement with the predictions of the Tadmor and Hai criterion. A comparison with finite element calculations shows that while the stress field around the brittle crack tip follows the expected elastic solution for the given boundary conditions of the model, the stress field around the twinning crack tip has a strong plastic contribution. Through the definition of a Cohesive-Zone-Volume-Element an atomistic analog to a continuum cohesive zone model element - the results from the molecular-dynamics simulation are recast to obtain an average continuum traction-displacement relationship to represent cohesive zone interaction along a characteristic length of the grain boundary interface for the cases of ductile and brittle decohesion. Keywords: Crack-tip plasticity; Cohesive zone model; Grain boundary decohesion; Intergranular fracture; Molecular-dynamics simulation

Deformation mechanism study of a hot rolled Zr-2.5Nb alloy by transmission electron microscopy. I. Dislocation microstructures in as-received state and at different plastic strains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Long, Fei; Daymond, Mark R., E-mail: mark.daymond@queensu.ca; Yao, Zhongwen

Thin foil dog bone samples prepared from a hot rolled Zr-2.5Nb alloy have been deformed by tensile deformation to different plastic strains. The development of slip traces during loading was observed in situ through SEM, revealing that deformation starts preferentially in certain sets of grains during the elastic-plastic transition region. TEM characterization showed that sub-grain boundaries formed during hot rolling consisted of screw 〈a〉 dislocations or screw 〈c〉 and 〈a〉 dislocations. Prismatic 〈a〉 dislocations with large screw or edge components have been identified from the sample with 0.5% plastic strain. Basal 〈a〉 and pyramidal 〈c + a〉 dislocations were found in themore » sample that had been deformed with 1.5% plastic strain, implying that these dislocations require larger stresses to be activated.« less

Statistical description of the motion of dislocation kinks in a random field of impurities adsorbed by a dislocation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petukhov, B. V., E-mail: petukhov@ns.crys.ras.r

2010-01-15

A model has been proposed for describing the influence of impurities adsorbed by dislocation cores on the mobility of dislocation kinks in materials with a high crystalline relief (Peierls barriers). The delay time spectrum of kinks at statistical fluctuations of the impurity density has been calculated for a sufficiently high energy of interaction between impurities and dislocations when the migration potential is not reduced to a random Gaussian potential. It has been shown that fluctuations in the impurity distribution substantially change the character of the migration of dislocation kinks due to the slow decrease in the probability of long delaymore » times. The dependences of the position of the boundary of the dynamic phase transition to a sublinear drift of kinks x {proportional_to} t{sup {delta}} ({delta} {sigma} 1) and the characteristics of the anomalous mobility on the physical parameters (stress, impurity concentration, experimental temperature, etc.) have been calculated.« less

Stress evolution and associated microstructure during transient creep of olivine at 1000-1200 °C

NASA Astrophysics Data System (ADS)

Thieme, M.; Demouchy, S.; Mainprice, D.; Barou, F.; Cordier, P.

2018-05-01

We study the mechanical response and correlated microstructure of axial deformed fine-grained olivine aggregates as a function of incremental finite strains. Deformation experiments were conducted in uniaxial compression in an internally heated gas-medium deformation apparatus at temperatures of 1000 and 1200 °C, at strain rates of 10-6 s-1 to 10-5 s-1 and at confining pressure of 300 MPa. Sample volumes are around 1.2 cm3. Finite strains range from 0.1 to 8.6% and corresponding maximal (final) differential stresses range from 80 to 1073 MPa for deformation at 1000 °C and from 71 to 322 MPa for deformation at 1200 °C. At 1200 °C, samples approach steady state deformation after about 8% of strain. At 1000 °C, significant strain hardening leads to stresses exceeding the confining pressure by a factor of 3.5 with brittle deformation after 3% of strain. Deformed samples were characterized by electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM). EBSD maps with step sizes as low as 50 nm were acquired without introducing analytical artifacts for the first time. The grain size of deformed samples ranges from 2.1 to 2.6 μm. Despite clear strain hardening, texture or microstructure do not change as a function of stress or finite strain. This observation is supported by a constant texture strength (J-index) and symmetry (BA-index), constant grain shape and aspect ratio, constant density of geometrically necessary dislocations, grain orientation spread, and constant subgrain boundary spacing and misorientation in between samples. TEM shows that all samples exhibit unambiguous dislocation activity but with a highly heterogeneous dislocation distribution. Olivine grains display evidence of [1 0 0] and [0 0 1] slip activity, but there is no evidence of interaction between the dislocations from the different slip systems. Several observations of grain boundaries acting as dislocation sources have been found. We find no confirmation of increasing dislocation densities as the cause for strain hardening during transient creep. This suggests other, yet not fully understood mechanisms affecting the strength of deformed olivine. These mechanisms could possibly involve grain boundaries. Such mechanisms are relevant for the deformation of uppermost mantle rocks, where the Si diffusion rate is too slow and dislocation glide must be accommodated in another way to fulfill the von Mises criterion.

A combined dislocation fan-finite element (DF-FE) method for stress field simulation of dislocations emerging at the free surfaces of 3D elastically anisotropic crystals

NASA Astrophysics Data System (ADS)

Balusu, K.; Huang, H.

2017-04-01

A combined dislocation fan-finite element (DF-FE) method is presented for efficient and accurate simulation of dislocation nodal forces in 3D elastically anisotropic crystals with dislocations intersecting the free surfaces. The finite domain problem is decomposed into half-spaces with singular traction stresses, an infinite domain, and a finite domain with non-singular traction stresses. As such, the singular and non-singular parts of the traction stresses are addressed separately; the dislocation fan (DF) method is introduced to balance the singular traction stresses in the half-spaces while the finite element method (FEM) is employed to enforce the non-singular boundary conditions. The accuracy and efficiency of the DF method is demonstrated using a simple isotropic test case, by comparing it with the analytical solution as well as the FEM solution. The DF-FE method is subsequently used for calculating the dislocation nodal forces in a finite elastically anisotropic crystal, which produces dislocation nodal forces that converge rapidly with increasing mesh resolutions. In comparison, the FEM solution fails to converge, especially for nodes closer to the surfaces.

Collective behaviour of dislocations in a finite medium

NASA Astrophysics Data System (ADS)

Kooiman, M.; Hütter, M.; Geers, M. G. D.

2014-04-01

We derive the grand-canonical partition function of straight and parallel dislocation lines without making a priori assumptions on the temperature regime. Such a systematic derivation for dislocations has, to the best of our knowledge, not been carried out before, and several conflicting assumptions on the free energy of dislocations have been made in the literature. Dislocations have gained interest as they are the carriers of plastic deformation in crystalline materials and solid polymers, and they constitute a prototype system for two-dimensional Coulomb particles. Our microscopic starting level is the description of dislocations as used in the discrete dislocation dynamics (DDD) framework. The macroscopic level of interest is characterized by the temperature, the boundary deformation and the dislocation density profile. By integrating over state space, we obtain a field theoretic partition function, which is a functional integral of the Boltzmann weight over an auxiliary field. The Hamiltonian consists of a term quadratic in the field and an exponential of this field. The partition function is strongly non-local, and reduces in special cases to the sine-Gordon model. Moreover, we determine implicit expressions for the response functions and the dominant scaling regime for metals, namely the low-temperature regime.

EBIC/TEM investigations of process-induced defects in EFG silicon ribbon

NASA Technical Reports Server (NTRS)

Cunningham, B.; Ast, D. G.

1981-01-01

Electron bombardment induced conductivity and scanning transmission electron microscopy observations on unprocessed and processed edge-defined film-fed growth ribbon show that the phosphorus diffused junction depth is not uniform, and that a variety of chemical impurities precipitate out during processing. Two kinds of precipitates are found (1) 10 nm or less in size, located at the dislocation nodes in sub-boundary like dislocation arrangements formed during processing and (2) large precipitates, the chemical composition of which has been partially identified. These large precipitates emit dense dislocations tangles into the adjacent crystal volume.

Identification of Deformation Mechanisms During Bi-Axial Straining of Superplastic AA5083 Material

DTIC Science & Technology

2004-06-01

equiaxed grain structure in FSS along with the prevalence of high - energy boundaries accommodates sliding under the proper shearing conditions. Figure...by a randomized texture and a higher concentration of high disorientation angles. Dislocation creep, which dominates at higher strain rates, is...concentration of high disorientation angles. Dislocation creep, which dominates at higher strain rates, is characterized by fiber texture formation

Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation

NASA Astrophysics Data System (ADS)

Li, Zebo; Trinkle, Dallas R.

2017-04-01

We use a continuum method informed by transport coefficients computed using self-consistent mean field theory to model vacancy-mediated diffusion of substitutional Si solutes in FCC Ni near an a/2 [1 1 ¯0 ] (111 ) edge dislocation. We perform two sequential simulations: first under equilibrium boundary conditions and then under irradiation. The strain field around the dislocation induces heterogeneity and anisotropy in the defect transport properties and determines the steady-state vacancy and Si distributions. At equilibrium both vacancies and Si solutes diffuse to form Cottrell atmospheres with vacancies accumulating in the compressive region above the dislocation core while Si segregates to the tensile region below the core. Irradiation raises the bulk vacancy concentration, driving vacancies to flow into the dislocation core. The out-of-equilibrium vacancy fluxes drag Si atoms towards the core, causing segregation to the compressive region, despite Si being an oversized solute in Ni.

Dislocation dynamics in non-convex domains using finite elements with embedded discontinuities

NASA Astrophysics Data System (ADS)

Romero, Ignacio; Segurado, Javier; LLorca, Javier

2008-04-01

The standard strategy developed by Van der Giessen and Needleman (1995 Modelling Simul. Mater. Sci. Eng. 3 689) to simulate dislocation dynamics in two-dimensional finite domains was modified to account for the effect of dislocations leaving the crystal through a free surface in the case of arbitrary non-convex domains. The new approach incorporates the displacement jumps across the slip segments of the dislocations that have exited the crystal within the finite element analysis carried out to compute the image stresses on the dislocations due to the finite boundaries. This is done in a simple computationally efficient way by embedding the discontinuities in the finite element solution, a strategy often used in the numerical simulation of crack propagation in solids. Two academic examples are presented to validate and demonstrate the extended model and its implementation within a finite element program is detailed in the appendix.

Dislocation-pipe diffusion in nitride superlattices observed in direct atomic resolution.

PubMed

Garbrecht, Magnus; Saha, Bivas; Schroeder, Jeremy L; Hultman, Lars; Sands, Timothy D

2017-04-06

Device failure from diffusion short circuits in microelectronic components occurs via thermally induced migration of atoms along high-diffusivity paths: dislocations, grain boundaries, and free surfaces. Even well-annealed single-grain metallic films contain dislocation densities of about 10 14  m -2 ; hence dislocation-pipe diffusion (DPD) becomes a major contribution at working temperatures. While its theoretical concept was established already in the 1950s and its contribution is commonly measured using indirect tracer, spectroscopy, or electrical methods, no direct observation of DPD at the atomic level has been reported. We present atomically-resolved electron microscopy images of the onset and progression of diffusion along threading dislocations in sequentially annealed nitride metal/semiconductor superlattices, and show that this type of diffusion can be independent of concentration gradients in the system but governed by the reduction of strain fields in the lattice.

Notes on integrable boundary interactions of open SU(4) alternating spin chains

NASA Astrophysics Data System (ADS)

Wu, JunBao

2018-07-01

Ref. [J. High Energy Phys. 1708, 001 (2017)] showed that the planar flavored Ahanory-Bergman-Jafferis-Maldacena (ABJM) theory is integrable in the scalar sector at two-loop order using coordinate Bethe ansatz. A salient feature of this case is that the boundary reflection matrices are anti-diagonal with respect to the chosen basis. In this paper, we relax the coefficients of the boundary terms to be general constants to search for integrable systems among this class. We found that the only integrable boundary interaction at each end of the spin chain aside from the one in ref. [J. High Energy Phys. 1708, 001 (2017)] is the one with vanishing boundary interactions leading to diagonal reflection matrices. We also construct non-supersymmetric planar flavored ABJM theory which leads to trivial boundary interactions at both ends of the open chain from the two-loop anomalous dimension matrix in the scalar sector.

Surface stress mediated image force and torque on an edge dislocation

NASA Astrophysics Data System (ADS)

Raghavendra, R. M.; Divya, Iyer, Ganesh; Kumar, Arun; Subramaniam, Anandh

2018-07-01

The proximity of interfaces gives prominence to image forces experienced by dislocations. The presence of surface stress alters the traction-free boundary conditions existing on free-surfaces and hence is expected to alter the magnitude of the image force. In the current work, using a combined simulation of surface stress and an edge dislocation in a semi-infinite body, we evaluate the configurational effects on the system. We demonstrate that if the extra half-plane of the edge dislocation is parallel to the surface, the image force (glide) is not altered due to surface stress; however, the dislocation experiences a torque. The surface stress breaks the 'climb image force' symmetry, thus leading to non-equivalence between positive and negative climb. We discover an equilibrium position for the edge dislocation in the positive 'climb geometry', arising due to a competition between the interaction of the dislocation stress fields with the surface stress and the image dislocation. Torque in the climb configuration is not affected by surface stress (remains zero). Surface stress is computed using a recently developed two-scale model based on Shuttleworth's idea and image forces using a finite element model developed earlier. The effect of surface stress on the image force and torque experienced by the dislocation monopole is analysed using illustrative 3D models.

Investigation of dislocation cluster evolution during directional solidification of multicrystalline silicon

NASA Astrophysics Data System (ADS)

Oriwol, Daniel; Trempa, Matthias; Sylla, Lamine; Leipner, Hartmut S.

2017-04-01

Dislocation clusters are the main crystal defects in multicrystalline silicon and are detrimental for solar cell efficiency. They were formed during the silicon ingot casting due to the relaxation of strain energy. The evolution of the dislocation clusters was studied by means of automated analysing tools of the standard wafer and cell production giving information about the cluster development as a function of the ingot height. Due to the observation of the whole wafer surface the point of view is of macroscopic nature. It was found that the dislocations tend to build clusters of high density which usually expand in diameter as a function of ingot height. According to their structure the dislocation clusters can be divided into light and dense clusters. The appearance of both types shows a clear dependence on the orientation of the grain growth direction. Additionally, a process of annihilation of dislocation clusters during the crystallization has been observed. To complement the macroscopic description, the dislocation clusters were also investigates by TEM. It is shown that the dislocations within the subgrain boundaries are closely arranged. Distances of 40-30 nm were found. These results lead to the conclusion that the dislocation density within the cluster structure is impossible to quantify by means of etch pit counting.

Electron microscopic and ion scattering studies of heteroepitaxial tin-doped indium oxide films

NASA Astrophysics Data System (ADS)

Kamei, Masayuki; Shigesato, Yuzo; Takaki, Satoru; Hayashi, Yasuo; Sasaki, Mikio; Haynes, Tony E.

1994-08-01

The microstructure of heteroepitaxial tin-doped indium oxide (ITO) films were studied in detail. The surface morphology of the heteroepitaxial ITO film consisted of square-shaped, in-plane oriented subgrains (˜300 Å) in contrast to that of the polycrystalline film (characteristic grain-subgrain structure). The subgrain boundaries were predominantly formed along the {110} planes in the ITO film and dislocations were observed primarily along the subgrain boundaries. Ion channeling measurements showed the dislocation density of this film to be approximately 3×1010/cm2, and the angular distribution of the ion channeling yield showed that the subgrains are aligned to within better than 0.3° (standard deviation).

Creation and perturbation of planar networks of chemical oscillators

PubMed Central

Tompkins, Nathan; Cambria, Matthew Carl; Wang, Adam L.; Heymann, Michael; Fraden, Seth

2015-01-01

Methods for creating custom planar networks of diffusively coupled chemical oscillators and perturbing individual oscillators within the network are presented. The oscillators consist of the Belousov-Zhabotinsky (BZ) reaction contained in an emulsion. Networks of drops of the BZ reaction are created with either Dirichlet (constant-concentration) or Neumann (no-flux) boundary conditions in a custom planar configuration using programmable illumination for the perturbations. The differences between the observed network dynamics for each boundary condition are described. Using light, we demonstrate the ability to control the initial conditions of the network and to cause individual oscillators within the network to undergo sustained period elongation or a one-time phase delay. PMID:26117136

Employing Lead Thiocyanate Additive to Reduce the Hysteresis and Boost the Fill Factor of Planar Perovskite Solar Cells.

PubMed

Ke, Weijun; Xiao, Chuanxiao; Wang, Changlei; Saparov, Bayrammurad; Duan, Hsin-Sheng; Zhao, Dewei; Xiao, Zewen; Schulz, Philip; Harvey, Steven P; Liao, Weiqiang; Meng, Weiwei; Yu, Yue; Cimaroli, Alexander J; Jiang, Chun-Sheng; Zhu, Kai; Al-Jassim, Mowafak; Fang, Guojia; Mitzi, David B; Yan, Yanfa

2016-07-01

Lead thiocyanate in the perovskite precursor can increase the grain size of a perovskite thin film and reduce the conductivity of the grain boundaries, leading to perovskite solar cells with reduced hysteresis and enhanced fill factor. A planar perovskite solar cell with grain boundary and interface passivation achieves a steady-state efficiency of 18.42%. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Elastic Green’s Function in Anisotropic Bimaterials Considering Interfacial Elasticity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Juan, Pierre -Alexandre; Dingreville, Remi

Here, the two-dimensional elastic Green’s function is calculated for a general anisotropic elastic bimaterial containing a line dislocation and a concentrated force while accounting for the interfacial structure by means of a generalized interfacial elasticity paradigm. The introduction of the interface elasticity model gives rise to boundary conditions that are effectively equivalent to those of a weakly bounded interface. The equations of elastic equilibrium are solved by complex variable techniques and the method of analytical continuation. The solution is decomposed into the sum of the Green’s function corresponding to the perfectly bonded interface and a perturbation term corresponding to themore » complex coupling nature between the interface structure and a line dislocation/concentrated force. Such construct can be implemented into the boundary integral equations and the boundary element method for analysis of nano-layered structures and epitaxial systems where the interface structure plays an important role.« less

Elastic Green’s Function in Anisotropic Bimaterials Considering Interfacial Elasticity

DOE PAGES

Juan, Pierre -Alexandre; Dingreville, Remi

2017-09-13

Here, the two-dimensional elastic Green’s function is calculated for a general anisotropic elastic bimaterial containing a line dislocation and a concentrated force while accounting for the interfacial structure by means of a generalized interfacial elasticity paradigm. The introduction of the interface elasticity model gives rise to boundary conditions that are effectively equivalent to those of a weakly bounded interface. The equations of elastic equilibrium are solved by complex variable techniques and the method of analytical continuation. The solution is decomposed into the sum of the Green’s function corresponding to the perfectly bonded interface and a perturbation term corresponding to themore » complex coupling nature between the interface structure and a line dislocation/concentrated force. Such construct can be implemented into the boundary integral equations and the boundary element method for analysis of nano-layered structures and epitaxial systems where the interface structure plays an important role.« less

The core structure and recombination energy of a copper screw dislocation: a Peierls study

NASA Astrophysics Data System (ADS)

Szajewski, B. A.; Hunter, A.; Beyerlein, I. J.

2017-09-01

The recombination process of dislocations is central to cross-slip, and transmission through ?3 grain boundaries among other fundamental plastic deformation processes. Despite its importance, a detailed mechanistic understanding remains lacking. We apply a continuous dislocation model, inspired by Peierls and Nabarro, complete with an ab-initio computed ?-surface and continuous units of infinitesimal dislocation slip, towards computing the stress-dependent recombination path of both an isotropic and anisotropic Cu screw dislocation. Under no applied stress, our model reproduces the stacking fault width between Shockley partial dislocations as predicted by discrete linear elasticity. Upon application of a compressive Escaig stress, the two partial dislocations coalesce to a separation of ??. Upon increased loading the edge components of each partial dislocation recede, leaving behind a spread Peierls screw dislocation, indicating the recombined state. We demonstrate that the critical stress required to achieve the recombined state is independent of the shear modulus. Rather the critical recombination stress depends on an energy difference between an unstable fault energy (?) and the intrinsic stacking fault energy (?-?). We report recombination energies of ?W = 0.168 eV/Å and ?W = 0.084 eV/Å, respectively, for the Cu screw dislocation within isotropic and anisotropic media. We develop an analytic model which provides insight into our simulation results which compare favourably with other (similar) models.

The multiple roles of small-angle tilt grain boundaries in annihilating radiation damage in SiC

DOE PAGES

Jiang, Hao; Wang, Xing; Szlufarska, Izabela

2017-02-09

Lattice defects generated by radiation damage can diffuse to grain boundaries (GBs) and be annihilated at GBs. However, the precise role of GBs in annihilating the segregated defects remains unclear. Here, we employed multi-scale models to determine how interstitials are annihilated at small-angle tilt GBs (STGBs) in SiC. First of all, we found the pipe diffusion of interstitials in STGBs is slower than bulk diffusion. This is because the increased interatomic distance at dislocation cores raises the migration barrier of interstitial dumbbells. Furthermore, we found both the annihilation of interstitials at jogs and jog nucleation from clusters are diffusion-controlled andmore » can occur under off-stoichiometric interstitial fluxes. Finally, a dislocation line model is developed to predict the role of STGBs in annihilating radiation damage. This model includes defect flux to GBs, pipe diffusion in STGBs, and the interaction of defects with jogs. The model predicts the role of STGBs in annihilating defects depends on the rate of defects segregation to and diffusion along STGBs. STGBs mainly serve as diffusion channel for defects to reach other sinks when defect diffusivity is high at boundaries. As a result, when defect diffusivity is low, most of the defects segregated to STGBs are annihilated by dislocation climb.« less

The multiple roles of small-angle tilt grain boundaries in annihilating radiation damage in SiC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Hao; Wang, Xing; Szlufarska, Izabela

Lattice defects generated by radiation damage can diffuse to grain boundaries (GBs) and be annihilated at GBs. However, the precise role of GBs in annihilating the segregated defects remains unclear. Here, we employed multi-scale models to determine how interstitials are annihilated at small-angle tilt GBs (STGBs) in SiC. First of all, we found the pipe diffusion of interstitials in STGBs is slower than bulk diffusion. This is because the increased interatomic distance at dislocation cores raises the migration barrier of interstitial dumbbells. Furthermore, we found both the annihilation of interstitials at jogs and jog nucleation from clusters are diffusion-controlled andmore » can occur under off-stoichiometric interstitial fluxes. Finally, a dislocation line model is developed to predict the role of STGBs in annihilating radiation damage. This model includes defect flux to GBs, pipe diffusion in STGBs, and the interaction of defects with jogs. The model predicts the role of STGBs in annihilating defects depends on the rate of defects segregation to and diffusion along STGBs. STGBs mainly serve as diffusion channel for defects to reach other sinks when defect diffusivity is high at boundaries. As a result, when defect diffusivity is low, most of the defects segregated to STGBs are annihilated by dislocation climb.« less

Method of growing GaN films with a low density of structural defects using an interlayer

DOEpatents

Bourret-Courchesne, Edith D.

2003-01-01

A dramatic reduction of the dislocation density in GaN was obtained by insertion of a single thin interlayer grown at an intermediate temperature (IT-IL) after the growth of an initial grown at high temperature. A description of the growth process is presented with characterization results aimed at understanding the mechanisms of reduction in dislocation density. A large percentage of the threading dislocations present in the first GaN epilayer are found to bend near the interlayer and do not propagate into the top layer which grows at higher temperature in a lateral growth mode. TEM studies show that the mechanisms of dislocation reduction are similar to those described for the epitaxial lateral overgrowth process, however a notable difference is the absence of coalescence boundaries.

Quantification Of 4H- To 3C-Polymorphism In Silicon Carbide (SiC) Epilayers And An Investigation Of Recombination-Enhanced Dislocation Motion In SiC By Optical Emission Microscopy (Oem) Techniques

NASA Technical Reports Server (NTRS)

Speer, Kevin M.

2004-01-01

Environments that impose operational constraints on conventional silicon-(Si) based semiconductor devices frequently appear in military- and space-grade applications. These constraints include high temperature, high power, and high radiation environments. Silicon carbide (SiC), an alternative type of semiconductor material, has received abundant research attention in the past few years, owing to its radiation-hardened properties as well as its capability to withstand high temperatures and power levels. However, the growth and manufacture of SiC devices is still comparatively immature, and there are severe limitations in present crystal growth and device fabrication processes. Among these limitations is a variety of crystal imperfections known as defects. These imperfections can be point defects (e.g., vacancies and interstitials), line defects (e.g., edge and screw dislocations), or planar defects (e.g., stacking faults and double-positioning boundaries). All of these defects have been experimentally shown to be detrimental to the performance of electron devices made from SiC. As such, it is imperative that these defects are significantly reduced in order for SiC devices to become a viable entity in the electronics world. The NASA Glenn High Temperature Integrated Electronics & Sensors Team (HTIES) is working to identify and eliminate these defects in SiC by implementing improved epitaxial crystal growth procedures. HTIES takes two-inch SiC wafers and etches patterns, producing thousands of mesas into each wafer. Crystal growth is then carried out on top of these mesas in an effort to produce films of improved quality-resulting in electron devices that demonstrate superior performance-as well as fabrication processes that are cost-effective, reliable, and reproducible. In this work, further steps are taken to automate HTIES' SiC wafer inspection system. National Instruments LabVIEW image processing and pattern recognition routines are developed that are capable of quantifying and mapping defects on both the substrate and mesa surfaces, and of quantifying polymorphic changes in the grown materials. In addition, an optical emission microscopy (OEM) system is developed that will facilitate comprehensive study of recombination-enhanced dislocation motion (REDM).

Thermodynamics, Diffusion, and Structure of Mg2SiO4 forsterite grain boundaries from atomistic modeling

NASA Astrophysics Data System (ADS)

Adjaoud, O.; Marquardt, K.; Jahn, S.

2011-12-01

Most materials are not single crystals but consist of crystalline grains of various sizes, misorientated with respect to each other and joint by grain boundaries. The latter influence many of the material properties. For instance, grain boundaries are short circuits for diffusion and thus they strongly influence transport properties of materials such as electrical conductivity, or mineral growth rates, creep, or phase transform. Olivine is a major component of the Earth's upper mantle and therefore it is of considerable importance to study its physical and thermodynamic polycrystalline properties. In the present study, we have used molecular dynamics simulations to model thermodynamics, self-diffusion and structure of a series of [100] symmetric tilt grain boundaries in forsterite. The interactions between the atoms are modeled by an advanced ionic interaction potential (Jahn and Madden, 2007). The parameters of the potential are fitted to ab initio results. The model was optimized for the Ca-Mg-Al-Si-O system and shows good transferability in a wide range of pressures, temperatures, and compositions. Thermodynamics and structure were simulated at ambient conditions, and self-diffusion coefficients were determined at ambient pressure and temperatures of 1250, 1500, 1750, and 2000 K. We find that the energy and excess free volume of the grain boundaries in forsterite depend significantly on the misorientation angle of the grain boundary. One of our modeled structures is compared with an high-resolution transmission electron micrograph (HRTEM) (Heinemann et al., 2005). We relate our findings to previous studies of grain boundaries in ionic materials and in metals. For small misorientation angles (up to 22.1°), grain boundary structures consist of an array of c-edge dislocations as suggested by Heinemann et al. (2005) and their energies can be readily fit with the Read-Shockley dislocation model for grain boundaries. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Similar to energies and excess free volumes, the self-diffusion coefficients of Mg and O depend significantly on the misorientation angle of the grain boundaries and they are well fitted with Arrhenius law. We compare our results to MgO grain boundary diffusion in forsterite derived from reaction rim growth experiments (Gardés and Heinrich, 2010).

Effects of pre-creep on the dislocations of 316LN Austenite stainless steel

NASA Astrophysics Data System (ADS)

Pei, Hai-xiang; Hui, Jun; Hua, Hou; Feng, Zai-xin; Xu, Xiao-long

2017-09-01

The 316LN Austenite stainless steels (316LNASS) were pre-creep treated, the evolution of microstructure were investigated. The samples were pre-creep at 593 K and from 500 to 2000 h at 873 K with a stress in the range of 20 to 150 MPa, Then the evolution of microstructure and precipitation were investigated by optical microscope (OM), and transmission electron microscope (TEM). The results show that the crystal surface slipping resulted in dislocations and original dislocations decomposition during the pre-creep process, and generate quadrilateral or hexagonal dislocation network was obviously. The sub-grain boundary gradually became narrow with the increasing of pre-creep treatment time and temperature. When the pre-creep temperature was 593 K and 873 K, dislocation network gradually disappear with the increasing of pre-creep time and load. When the pre-creep temperature was 873 K under 120 MPa, and the treatment time was 2000 h, the hexagonal dislocation network (HDN) would completely disappeared. When the pre-creep temperature was 593 K under 20 MPa, and the treatment time was 500 h, the quadrilateral dislocation network (QDN) would completely disappeared.

Dislocation Strengthening without Ductility Trade-off in Metastable Austenitic Steels

PubMed Central

Liu, Jiabin; Jin, Yongbin; Fang, Xiaoyang; Chen, Chenxu; Feng, Qiong; Liu, Xiaowei; Chen, Yuzeng; Suo, Tao; Zhao, Feng; Huang, Tianlin; Wang, Hongtao; Wang, Xi; Fang, Youtong; Wei, Yujie; Meng, Liang; Lu, Jian; Yang, Wei

2016-01-01

Strength and ductility are mutually exclusive if they are manifested as consequence of the coupling between strengthening and toughening mechanisms. One notable example is dislocation strengthening in metals, which invariably leads to reduced ductility. However, this trend is averted in metastable austenitic steels. A one-step thermal mechanical treatment (TMT), i.e. hot rolling, can effectively enhance the yielding strength of the metastable austenitic steel from 322 ± 18 MPa to 675 ± 15 MPa, while retaining both the formability and hardenability. It is noted that no boundaries are introduced in the optimized TMT process and all strengthening effect originates from dislocations with inherited thermal stability. The success of this method relies on the decoupled strengthening and toughening mechanisms in metastable austenitic steels, in which yield strength is controlled by initial dislocation density while ductility is retained by the capability to nucleate new dislocations to carry plastic deformation. Especially, the simplicity in processing enables scaling and industrial applications to meet the challenging requirements of emissions reduction. On the other hand, the complexity in the underlying mechanism of dislocation strengthening in this case may shed light on a different route of material strengthening by stimulating dislocation activities, rather than impeding motion of dislocations. PMID:27739481

Dislocation Strengthening without Ductility Trade-off in Metastable Austenitic Steels

NASA Astrophysics Data System (ADS)

Liu, Jiabin; Jin, Yongbin; Fang, Xiaoyang; Chen, Chenxu; Feng, Qiong; Liu, Xiaowei; Chen, Yuzeng; Suo, Tao; Zhao, Feng; Huang, Tianlin; Wang, Hongtao; Wang, Xi; Fang, Youtong; Wei, Yujie; Meng, Liang; Lu, Jian; Yang, Wei

2016-10-01

Strength and ductility are mutually exclusive if they are manifested as consequence of the coupling between strengthening and toughening mechanisms. One notable example is dislocation strengthening in metals, which invariably leads to reduced ductility. However, this trend is averted in metastable austenitic steels. A one-step thermal mechanical treatment (TMT), i.e. hot rolling, can effectively enhance the yielding strength of the metastable austenitic steel from 322 ± 18 MPa to 675 ± 15 MPa, while retaining both the formability and hardenability. It is noted that no boundaries are introduced in the optimized TMT process and all strengthening effect originates from dislocations with inherited thermal stability. The success of this method relies on the decoupled strengthening and toughening mechanisms in metastable austenitic steels, in which yield strength is controlled by initial dislocation density while ductility is retained by the capability to nucleate new dislocations to carry plastic deformation. Especially, the simplicity in processing enables scaling and industrial applications to meet the challenging requirements of emissions reduction. On the other hand, the complexity in the underlying mechanism of dislocation strengthening in this case may shed light on a different route of material strengthening by stimulating dislocation activities, rather than impeding motion of dislocations.

Dislocation Strengthening without Ductility Trade-off in Metastable Austenitic Steels.

PubMed

Liu, Jiabin; Jin, Yongbin; Fang, Xiaoyang; Chen, Chenxu; Feng, Qiong; Liu, Xiaowei; Chen, Yuzeng; Suo, Tao; Zhao, Feng; Huang, Tianlin; Wang, Hongtao; Wang, Xi; Fang, Youtong; Wei, Yujie; Meng, Liang; Lu, Jian; Yang, Wei

2016-10-14

Strength and ductility are mutually exclusive if they are manifested as consequence of the coupling between strengthening and toughening mechanisms. One notable example is dislocation strengthening in metals, which invariably leads to reduced ductility. However, this trend is averted in metastable austenitic steels. A one-step thermal mechanical treatment (TMT), i.e. hot rolling, can effectively enhance the yielding strength of the metastable austenitic steel from 322 ± 18 MPa to 675 ± 15 MPa, while retaining both the formability and hardenability. It is noted that no boundaries are introduced in the optimized TMT process and all strengthening effect originates from dislocations with inherited thermal stability. The success of this method relies on the decoupled strengthening and toughening mechanisms in metastable austenitic steels, in which yield strength is controlled by initial dislocation density while ductility is retained by the capability to nucleate new dislocations to carry plastic deformation. Especially, the simplicity in processing enables scaling and industrial applications to meet the challenging requirements of emissions reduction. On the other hand, the complexity in the underlying mechanism of dislocation strengthening in this case may shed light on a different route of material strengthening by stimulating dislocation activities, rather than impeding motion of dislocations.

Extreme Response in Tension and Compression of Tantalum

NASA Astrophysics Data System (ADS)

Remington, Tane Perry

This research on a model bcc metal, tantalum, has three components: the study of tensile failure; defects generated under a nanoindenter; and dislocation velocities in an extreme regime generated by pulsed lasers. The processes of dynamic failure by spalling were established in nano, poly, and mono crystalline tantalum in recovery experiments following laser compression and release. The process of spall was characterized by different techniques: optical microscopy, scanning electron microscopy, microcomputerized tomography and electron backscatter diffraction. Additionally, the pull back signal was measured by VISAR and the pressure decay was compared with HYADES simulations. There are clear differences in the microscopic fracture mechanisms, dictated by the grain sizes. In the nano and poly crystals, spalling occurred by ductile fracture favoring grain boundaries. In the monocrystals, grain boundaries are absent, and the process was of ductile failure by void initiation, growth and coalescence. The spall strength of single crystalline tantalum was higher than the poly and nano crystals. It was experimentally confirmed that spall strength in tantalum increases with strain rate. In order to generate dislocations close to the surface, single crystalline tantalum with orientations (100), (110) and (111) was nanoindented with a Berkovich tip. Atomic force microscopy showed pile-ups of dislocations around the perimeter of the nanoindentations. Sections of nanoindentations were focused ion beam cut into transmission electron microscope foils. The mechanisms of deformation under a nanoindentation in tantalum were identified and quantified. Molecular dynamics simulations were conducted and the simulated plastic deformation proceeds by the formation of nanotwins, which rapidly evolve into shear dislocation loops. Dislocation densities under the indenter were estimated experimentally (~1.2 x 1015 m-2), by MD (~7 x1015 m-2) and through an analytical calculation (2.6--19 x10 15 m-2). Considering the assumptions and simplifications, this agreement is considered satisfactory. These indented crystals were subjected to shock compression and the results are being analyzed with the objective of establishing the velocities of dislocations. A novel technique to establish dislocation velocities is being tested. It consists of subjecting tantalum containing a matrix of nanoindentations to shock compression for post shock characterization enabling the determination of mean dislocation displacements.

The strength and dislocation microstructure evolution in superalloy microcrystals

NASA Astrophysics Data System (ADS)

Hussein, Ahmed M.; Rao, Satish I.; Uchic, Michael D.; Parthasarathay, Triplicane A.; El-Awady, Jaafar A.

2017-02-01

In this work, the evolution of the dislocations microstructure in single crystal two-phase superalloy microcrystals under monotonic loading has been studied using the three-dimensional discrete dislocation dynamics (DDD) method. The DDD framework has been extended to properly handle the collective behavior of dislocations and their interactions with large collections of arbitrary shaped precipitates. Few constraints are imposed on the initial distribution of the dislocations or the precipitates, and the extended DDD framework can support experimentally-obtained precipitate geometries. Full tracking of the creation and destruction of anti-phase boundaries (APB) is accounted for. The effects of the precipitate volume fraction, APB energy, precipitate size, and crystal size on the deformation of superalloy microcrystals have been quantified. Correlations between the precipitate microstructure and the dominant deformation features, such as dislocation looping versus precipitate shearing, are also discussed. It is shown that the mechanical strength is independent of the crystal size, increases linearly with increasing the volume fraction, follows a near square-root relationship with the APB energy and an inverse square-root relationship with the precipitate size. Finally, the flow strength in simulations having initial dislocation pair sources show a flow strength that is about one half of that predicted from simulations starting with single dislocation sources. The method developed can be used, with minimal extensions, to simulate dislocation microstructure evolution in general multiphase materials.

The formation mechanisms of surface nanocrystallites in β-type biomedical TiNbZrFe alloy by surface mechanical attrition treatment

NASA Astrophysics Data System (ADS)

Jin, Lei; Cui, Wenfang; Song, Xiu; Zhou, Lian

2015-08-01

A nanostructured surface layer was successfully performed on a biomedical β-type TiNbZrFe alloy by surface mechanical attrition treatment (SMAT). The results reveal that the surface layer along the depth from treated surface to strain-free matrix could be divided into an outer nanocrystalline layer (0-30 μm), a high-density dislocation region (30-200 μm) and an inner region with low-density dislocations and twins (200-700 μm) when the surface was treated for 60 min. The microhardness of the surface layer is enhanced and increases with increasing treatment time. Although the {1 1 2} <1 1 1> twin coordinates the deformations with dislocations, this coordination only occurs in the low strain area and cannot affect the nanocrystalline formation. The self-nanocrystallization of TiNbZrFe alloy is mainly attributed to dislocation movements. First, the dislocations start to move and easily form dislocation bands along certain crystal directions; then, multiple slips of dislocations gradually form dislocation tangles; after that, high-density dislocation tangles increases, which divides primary grains into many small domain areas. As high strain energies accumulate on the interfaces among these areas, the lattice rotation can be driven between the adjacent small domain areas, finally resulting in a large number of nanocrystalline regions with low or large angle grain boundaries.

Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium

NASA Astrophysics Data System (ADS)

Xu, Shuozhi; Su, Yanqing

2018-05-01

We perform molecular dynamics (MD) simulations with two interatomic potentials to study dislocation nucleation from six symmetric tilt grain boundaries (GB) using bicrystal models in body-centered cubic vanadium. The influences of the misorientation angle are explored in the context of activated slip systems, critical resolved shear stress (CRSS), and GB energy. It is found that for four GBs, the activated slip systems are not those with the highest Schmid factor, i.e., the Schmid law breaks down. For all misorientation angles, the bicrystal is associated with a lower CRSS than their single crystalline counterparts. Moreover, the GB energy decreases in compressive loading at the yield point with respect to the undeformed configuration, in contrast to tensile loading.

3D DDD modelling of dislocation-precipitate interaction in a nickel-based single crystal superalloy under cyclic deformation

NASA Astrophysics Data System (ADS)

Lin, Bing; Huang, Minsheng; Zhao, Liguo; Roy, Anish; Silberschmidt, Vadim; Barnard, Nick; Whittaker, Mark; McColvin, Gordon

2018-06-01

Strain-controlled cyclic deformation of a nickel-based single crystal superalloy has been modelled using three-dimensional (3D) discrete dislocation dynamics (DDD) for both [0 0 1] and [1 1 1] orientations. The work focused on the interaction between dislocations and precipitates during cyclic plastic deformation at elevated temperature, which has not been well studied yet. A representative volume element with cubic γ‧-precipitates was chosen to represent the material, with enforced periodical boundary conditions. In particular, cutting of superdislocations into precipitates was simulated by a back-force method. The global cyclic stress-strain responses were captured well by the DDD model when compared to experimental data, particularly the effects of crystallographic orientation. Dislocation evolution showed that considerably high density of dislocations was produced for [1 1 1] orientation when compared to [0 0 1] orientation. Cutting of dislocations into the precipitates had a significant effect on the plastic deformation, leading to material softening. Contour plots of in-plane shear strain proved the development of heterogeneous strain field, resulting in the formation of shear-band embryos.

Advances in Discrete Dislocation Dynamics Modeling of Size-Affected Plasticity

NASA Astrophysics Data System (ADS)

El-Awady, Jaafar A.; Fan, Haidong; Hussein, Ahmed M.

In dislocation-mediated plasticity of crystalline materials, discrete dislocation dynamics (DDD) methods have been widely used to predict the plastic deformation in a number of technologically important problems. These simulations have led to significant improvement in the understanding of the different mechanism that controls the mechanical properties of crystalline materials, which can greatly accelerate the future development of materials with superior properties. This chapter provides an overview of different practical applications of both two-dimensional and three-dimensional DDD simulations in the field of size-affected dislocation-mediated plasticity. The chapter is divided into two major tracks. First, DDD simulations focusing on aspects of modeling size-dependent plasticity in single crystals in uniaxial micro-compression/tension, microtorsion, microbending, and nanoindentation are discussed. Special attention is directed towards the role of cross-slip and dislocation nucleation on the overall response. Second, DDD simulations focusing on the role of interfaces, including grain and twin boundaries, on dislocation-mediated plasticity are discussed. Finally, a number of challenges that are withholding DDD simulations from reaching their full potential are discussed.

The core structure and recombination energy of a copper screw dislocation: a Peierls study

DOE PAGES

Szajewski, B. A.; Hunter, A.; Beyerlein, I. J.

2017-05-19

The recombination process of dislocations is central to cross-slip, and transmission through Σ3 grain boundaries among other fundamental plastic deformation processes. Despite its importance, a detailed mechanistic understanding remains lacking. In this paper, we apply a continuous dislocation model, inspired by Peierls and Nabarro, complete with an ab-initio computed -surface and continuous units of infinitesimal dislocation slip, towards computing the stress-dependent recombination path of both an isotropic and anisotropic Cu screw dislocation. Under no applied stress, our model reproduces the stacking fault width between Shockley partial dislocations as predicted by discrete linear elasticity. Upon application of a compressive Escaig stress,more » the two partial dislocations coalesce to a separation of ~|b|. Upon increased loading the edge components of each partial dislocation recede, leaving behind a spread Peierls screw dislocation, indicating the recombined state. We demonstrate that the critical stress required to achieve the recombined state is independent of the shear modulus. Rather the critical recombination stress depends on an energy difference between an unstable fault energy (γτ) and the intrinsic stacking fault energy (γτ-γisf). We report recombination energies of ΔW = 0.168 eV/Å and ΔW = 0.084 eV/Å, respectively, for the Cu screw dislocation within isotropic and anisotropic media. Finally, we develop an analytic model which provides insight into our simulation results which compare favourably with other (similar) models.« less

The core structure and recombination energy of a copper screw dislocation: a Peierls study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szajewski, B. A.; Hunter, A.; Beyerlein, I. J.

The recombination process of dislocations is central to cross-slip, and transmission through Σ3 grain boundaries among other fundamental plastic deformation processes. Despite its importance, a detailed mechanistic understanding remains lacking. In this paper, we apply a continuous dislocation model, inspired by Peierls and Nabarro, complete with an ab-initio computed -surface and continuous units of infinitesimal dislocation slip, towards computing the stress-dependent recombination path of both an isotropic and anisotropic Cu screw dislocation. Under no applied stress, our model reproduces the stacking fault width between Shockley partial dislocations as predicted by discrete linear elasticity. Upon application of a compressive Escaig stress,more » the two partial dislocations coalesce to a separation of ~|b|. Upon increased loading the edge components of each partial dislocation recede, leaving behind a spread Peierls screw dislocation, indicating the recombined state. We demonstrate that the critical stress required to achieve the recombined state is independent of the shear modulus. Rather the critical recombination stress depends on an energy difference between an unstable fault energy (γτ) and the intrinsic stacking fault energy (γτ-γisf). We report recombination energies of ΔW = 0.168 eV/Å and ΔW = 0.084 eV/Å, respectively, for the Cu screw dislocation within isotropic and anisotropic media. Finally, we develop an analytic model which provides insight into our simulation results which compare favourably with other (similar) models.« less

Understanding Solidification Based Grain Refinement in Steels

DTIC Science & Technology

2014-12-18

sulfide.^^"^^ Another approach would be to react a sample of misch metal or rare earth silicide at elevated temperatures to form the desired oxide or...dislocation can travel through a metal crystal before being blocked by a grain boundary. Since the dislocation is impeded sooner, the material cannot...in the melt; 3) be wetted by the liquid metal ; and 4) have a similar crystallographic structure to the host metal . Using reference data and

Thermal conductivity in Bi0.5Sb1.5Te3+x and the role of dense dislocation arrays at grain boundaries.

PubMed

Deng, Rigui; Su, Xianli; Zheng, Zheng; Liu, Wei; Yan, Yonggao; Zhang, Qingjie; Dravid, Vinayak P; Uher, Ctirad; Kanatzidis, Mercouri G; Tang, Xinfeng

2018-06-01

Several prominent mechanisms for reduction in thermal conductivity have been shown in recent years to improve the figure of merit for thermoelectric materials. Such a mechanism is a hierarchical all-length-scale architecturing that recognizes the role of all microstructure elements, from atomic to nano to microscales, in reducing (lattice) thermal conductivity. In this context, there have been recent claims of remarkably low (lattice) thermal conductivity in Bi 0.5 Sb 1.5 Te 3 that are attributed to seemingly ordinary grain boundary dislocation networks. These high densities of dislocation networks in Bi 0.5 Sb 1.5 Te 3 were generated via unconventional materials processing with excess Te (which formed liquid phase, thereby facilitating sintering), followed by spark plasma sintering under pressure to squeeze out the liquid. We reproduced a practically identical microstructure, following practically identical processing strategies, but with noticeably different (higher) thermal conductivity than that claimed before. We show that the resultant microstructure is anisotropic, with notable difference of thermal and charge transport properties across and along two orthonormal directions, analogous to anisotropic crystals. Thus, we believe that grain boundary dislocation networks are not the primary cause of enhanced ZT through reduction in thermal conductivity. Instead, we can reproduce the purported high ZT through a favorable but impractical and incorrect combination of thermal conductivity measured along the pressing direction of anisotropy while charge transport measured in the direction perpendicular to the anisotropic direction. We believe that our work underscores the need for consistency in charge and thermal transport measurements for unified and verifiable measurements of thermoelectric (and related) properties and phenomena.

Shocked quartz in the cretaceous-tertiary boundary clays: Evidence for a global distribution

USGS Publications Warehouse

Bohor, B.F.; Modreski, P.J.; Foord, E.E.

1987-01-01

Shocked quartz grains displaying planar features were isolated from Cretaceous-Tertiary boundary days at five sites in Europe, a core from the north-central Pacific Ocean, and a site in New Zealand. At all of these sites, the planar features in the shocked quartz can be indexed to rational crystallographic planes of the quartz lattice. The grains display streaking indicative of shock in x-ray diffraction photographs and also show reduced refractive indices. These characteristic features of shocked quartz at several sites worldwide confirm that an impact event at the Cretaceous-Tertiary boundary distributed ejecta products in an earth-girdling dust cloud, as postulated by the Alvarez impact hypothesis.

Quantifying the influence of twin boundaries on the deformation of nanocrystalline copper using atomistic simulations

DOE PAGES

Tucker, Garritt J.; Foiles, Stephen Martin

2014-09-22

Over the past decade, numerous efforts have sought to understand the influence of twin boundaries on the behavior of polycrystalline materials. Early results suggested that twin boundaries within nanocrystalline face-centered cubic metals have a considerable effect on material behavior by altering the activated deformation mechanisms. In this work, we employ molecular dynamics simulations to elucidate the role of twin boundaries on the deformation of <100> columnar nanocrystalline copper at room temperature under uniaxial strain. We leverage non-local kinematic metrics, formulated from continuum mechanics theory, to compute atomically-resolved rotational and strain fields during plastic deformation. These results are then utilized tomore » compute the distribution of various nanoscale mechanisms during straining, and quantitatively resolve their contribution to the total strain accommodation within the microstructure, highlighting the fundamental role of twin boundaries. Our results show that nanoscale twins influence nanocrystalline copper by altering the cooperation of fundamental deformation mechanisms and their contributed role in strain accommodation, and we present new methods for extracting useful information from atomistic simulations. The simulation results suggest a tension–compression asymmetry in the distribution of deformation mechanisms and strain accommodation by either dislocations or twin boundary mechanisms. In highly twinned microstructures, twin boundary migration can become a significant deformation mode, in comparison to lattice dislocation plasticity in non-twinned columnar microstructures, especially during compression.« less

Grain-size-yield stress relationship: Analysis and computation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meyers, M.A.; Benson, D.J.; Fu, H.H.

1999-07-01

The seminal contributions of Julia Weertman to the understanding of the mechanical properties of nanocrystalline materials will be briefly outlined. A constitutive equation predicting the effect of grain size on the yield stress of metals, based on the model proposed by M.A. Meyers and E. Ashworth, is discussed and extended to the nanocrystalline regime. At large grain sizes, it has the Hall-Petch form, and in the nanocrystalline domain the slope gradually decreases until it asymptotically approaches the flow stress of the grain boundaries. The material is envisaged as a composite, comprised of the grain interior, with flow stress {sigma}{sub fB},more » and grain boundary work-hardened layer, with flow stress {sigma}{sub fGB}. Three principal factors contribute to the grain-boundary hardening: (1) the grain boundaries act as barriers to plastic flow; (2) the grain boundaries act as dislocation sources; and (3) elastic anisotropy causes additional stresses in grain-boundary surroundings. The predictions of this model are compared with experimental measurements over the mono, micro, and nanocrystalline domains. Computational predictions are made of plastic flow as a function of grain size incorporating elastic and plastic anisotropy as well as differences of dislocation accumulation rate in grain boundary regions and grain interiors. This is the first plasticity calculation that accounts for grain size effects in a physically-based manner. 58 refs., 7 figs., 1 tab.« less

Vacancy-induced dislocations within grains for high-performance PbSe thermoelectrics

DOE PAGES

Chen, Zhiwei; Ge, Binghui; Li, Wen; ...

2017-01-04

To minimize the lattice thermal conductivity in thermoelectrics, strategies typically focus on the scattering of low-frequency phonons by interfaces and high-frequency phonons by point defects. In addition, scattering of mid-frequency phonons by dense dislocations, localized at the grain boundaries, has been shown to reduce the lattice thermal conductivity and improve the thermoelectric performance. Here we propose a vacancy engineering strategy to create dense dislocations in the grains. In Pb 1$-$xSb 2x/3Se solid solutions, cation vacancies are intentionally introduced, where after thermal annealing the vacancies can annihilate through a number of mechanisms creating the desired dislocations homogeneously distributed within the grains.more » This leads to a lattice thermal conductivity as low as 0.4Wm -1 K -1 and a high thermoelectric figure of merit, which can be explained by a dislocation scattering model. As a result, the vacancy engineering strategy used here should be equally applicable for solid solution thermoelectrics and provides a strategy for improving zT.« less

Visualization and quantification of deformation processes controlling the mechanical response of alloys in aggressive environments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robertson, Ian M.

The overall objective of this program was to develop the technique of electron tomography for studies of defects and to couple it with real time dynamic experiments such that four-dimensional (time and three spatial dimensions) characterization of dislocation interactions with defects is feasible and apply it to discovery of the fundamental unit processes of dislocation-defect interactions in metallic systems. Strategies to overcome the restrictions normally associated with electron tomography and to make it practical within the constraints of conducting a dynamic experiment in the transmission electron microscope were developed. These methods were used to determine the mechanism controlling the transfermore » of slip across grain boundaries in FCC and HCP metals, dislocation precipitate interactions in Al alloys, and dislocation-dislocation interactions in HCP Ti. In addition, preliminary investigations of slip transfer across cube-on-cube and incoherent twin interfaces in a multi-layered system, thermal stability of grains in nanongrained Ni and Fe, and on corrosion of Fe films were conducted.« less

Multiscale Computational Design Optimization of Copper-Strengthened Steel for High Cycle Fatigue

DTIC Science & Technology

2010-03-19

strain energy) and (3) modeling of a slip band (of PSB ladder underlying structure) and attendant crack initiation process. 15. SUBJECT TERMS 16...energy). (C) A modeling of a slip band (of PSB ladder underlying structure) and attendant crack initiation process. Major results obtained are...differentiate the morphology from others, e.g., vein and planar structures of dislocations. Results and Discussion for (C) (C-1) Modeling PSB For modeling

Size effects of primary/secondary twins on the atomistic deformation mechanisms in hierarchically nanotwinned metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yuan, Fuping; Wu, Xiaolei

2013-05-28

A series of large-scale molecular dynamics simulations have been performed to investigate the tensile properties of nanotwinned (NT) copper with hierarchically twinned structures (HTS). For the same grain size d and the same spacing of primary twins {lambda}{sub 1}, the average flow stress first increases as the spacing of secondary twins {lambda}{sub 2} decreases, reaching a maximum at a critical {lambda}{sub 2}, and then decreases as {lambda}{sub 2} becomes even smaller. The smaller the spacing for {lambda}{sub 1}, the smaller the critical spacing for {lambda}{sub 2}. There exists a transition in dominating deformation mechanisms, occurring at a critical spacing ofmore » {lambda}{sub 2} for which strength is maximized. Above the critical spacing of {lambda}{sub 2}, the deformation mechanisms are dominated by the two Hall-Petch type strengthening mechanisms: (a) partial dislocations emitted from grain boundaries (GBs) travel across other GBs and twin boundaries (TBs); (b) partial dislocations emitted from TBs travel across other TBs. Below the critical spacing of {lambda}{sub 2}, the deformation mechanism is dominated by the two softening mechanisms: (a) Partial dislocations emitted from boundaries of the primary twins travel parallel to the TBs of the secondary twins, leading to detwinning of the secondary twins; (b) Boundaries of the primary twins shift entirely, leading to thickening in one part of primary twins and thinning in the other part of primary twins. The present results should provide insights to design the microstructures for reinforcing the mechanical properties in the NT metals with HTS.« less

Effects of fO2, fH2O and aoxide on formation and density of extended planar defects in olivine

NASA Astrophysics Data System (ADS)

Burgess, K.; Cooper, R. F.

2011-12-01

Melt inclusions are used in geochemistry to inform our understanding of many physiochemical processes taking place in the mantle, such as melting, melt-rock interactions and magma mixing. Fundamental to this interpretation of melt inclusions is the assumption that they act as closed systems, i.e., they are chemically isolated after trapping and preserve primitive magma compositions. However, recent work indicates that volatiles (e.g., H and F) can be rapidly reset [Portnyagin et al., 2008], and the diffusion mechanisms and rates in tracer diffusion experiments, specifically of REEs, are a matter of some debate [Spandler and O'Neill, 2010; Cherniak, 2010]. The compendium of observations and experiments suggests a role of planar extended defects in effecting and affecting diffusion kinetics in olivine. Planar extended defects are the exothermic condensation of charged point defects into two-dimensional structures, their third dimension insufficient (i.e., sub-unit cell) to describe them as a unique phase. These planar defects, in a manner similar to mechanisms of "pipe" diffusion along dislocations and of grain boundary diffusion, can lead to measured diffusivities far greater than the lattice diffusivity, and their overall effect on flux is proportional to their spatial density [cf. Hart, 1957]. High-resolution TEM and AEM investigation of experimental olivine-basalt samples show the presence of planar defects near the olivine-melt interface, with the area fraction of the high-contrast defects in the images being greatest at high fO2 and/or fH2O while temperature has an effect on the defect dimensions but not total areal density. EDS analysis of the interface regions indicate high Ti/Ca and Ti/Al ratios compared to the glass; the stability of intercalated humite-type defects in olivine, a planar defect type found in some natural olivines [e.g., Risold et al., 2001; Hermann et al., 2007], is increased to higher temperature by the incorporation of Ti. Activities of oxides clearly affect the presence and density of the defects. Olivine-ilmenite experiments were also carried out in varying fO2 and fH2O conditions. Thermodynamic calculations for concentrations of point defects, defect association(s) and defect condensation in olivine can relate experimental data for measured diffusivities to discerning natural conditions where condensed-defect, fast-path diffusion in olivine could be significant. Planar extended defects can potentially play a role in the kinetics of deformation of olivine in the mantle, particularly as the condensation reaction lowers the activity of mobile point defects. Cherniak, Am. Mineral. 95 (2010) 362-368. Hart, Acta Met. 5 (1957) 597. Hermann et al., Contrib. Mineral. Petrol. 153 (2007) 417-428. Portnyagin et al., Earth Planet. Sci.Lett. 272 (2008) 541-552. Risold et al., Contrib. Mineral. Petrol. 142 (2001) 619-628. Spandler and O'Neill, Contrib. Mineral. Petrol. 159 (2010) 791-818.

The structure of 110 tilt boundaries in large area solar silicon

NASA Technical Reports Server (NTRS)

Ast, D. G.; Cunningham, B.; Vaudin, M.

1982-01-01

The models of Hornstra and their connection to the repeating group description of grain boundaries (7-10) are discussed. A model for the Sigma = 27 boundary containing a zig-zag arrangement of dislocations is constructed and it is shown that zig-zag models can account for the contrast features observed in high resolution transmission electron micrographs of second and third order twin boundaries in silicon. The boundaries discussed are symmetric with a 110 tilt axis and a (110) boundary plane in the median lattice (the median plane). The median lattice is identical in structure and halfway in orientation between the crystal lattices either side of the boundary.

Transmission Electron Microscope In Situ Straining Technique to Directly Observe Defects and Interfaces During Deformation in Magnesium

DOE PAGES

Morrow, Benjamin M.; Cerreta, E. K.; McCabe, R. J.; ...

2015-05-14

In-situ straining was used to study deformation behavior of hexagonal close-packed (hcp) metals.Twinning and dislocation motion, both essential to plasticity in hcp materials, were observed.Typically, these processes are characterized post-mortem by examining remnant microstructural features after straining has occurred. By imposing deformation during imaging, direct observation of active deformation mechanisms is possible. This work focuses on straining of structural metals in a transmission electron microscope (TEM), and a recently developed technique that utilizes familiar procedures and equipment to increase ease of experiments. In-situ straining in a TEM presents several advantages over conventional post-mortem characterization, most notably time-resolution of deformation andmore » streamlined identification of active deformation mechanisms. Drawbacks to the technique and applicability to other studies are also addressed. In-situ straining is used to study twin boundary motion in hcp magnesium. A {101¯2} twin was observed during tensile and compressive loading. Twin-dislocation interactions are directly observed. Notably, dislocations are observed to remain mobile, even after multiple interactions with twin boundaries, a result which suggests that Basinki’s dislocation transformation mechanism by twinning is not present in hcp metals. The coupling of in-situ straining with traditional post-mortem characterization yields more detailed information about material behavior during deformation than either technique alone.« less

Recombination activity of nickel, copper, and oxygen atoms segregating at grain boundaries in mono-like silicon crystals

NASA Astrophysics Data System (ADS)

Ohno, Yutaka; Kutsukake, Kentaro; Deura, Momoko; Yonenaga, Ichiro; Shimizu, Yasuo; Ebisawa, Naoki; Inoue, Koji; Nagai, Yasuyoshi; Yoshida, Hideto; Takeda, Seiji

2016-10-01

Three-dimensional distribution of impurity atoms was determined at functional Σ5{013} and small-angle grain boundaries (GBs) in as-grown mono-like silicon crystals by atom probe tomography combined with transmission electron microscopy, and it was correlated with the recombination activity of those GBs, CGB, revealed by photoluminescence imaging. Nickel (Ni), copper (Cu), and oxygen atoms preferentially segregated at the GBs on which arrays of dislocations existed, while those atoms scarcely segregated at Σ5{013} GBs free from dislocations. Silicides containing Ni and Cu about 5 nm in size and oxides about 1 nm in size were formed along the dislocation arrays on those GBs. The number of segregating impurity atoms per unit GB area for Ni and that for Cu, NNi and NCu, were in a trade-off correlation with that for oxygen, NO, as a function of CGB, while the sum of those numbers was almost constant irrespective of the GB character, CGB, and the dislocation density on GBs. CGB would be explained as a linear combination of those numbers: CGB (in %) ˜400(0.38NO + NNi + NCu) (in atoms/nm2). The GB segregation of oxygen atoms would be better for solar cells, rather than that of metal impurities, from a viewpoint of the conversion efficiency of solar cells.

Generating gradient germanium nanostructures by shock-induced amorphization and crystallization

PubMed Central

Zhao, Shiteng; Kad, Bimal; Wehrenberg, Christopher E.; Remington, Bruce A.; Hahn, Eric N.; More, Karren L.; Meyers, Marc A.

2017-01-01

Gradient nanostructures are attracting considerable interest due to their potential to obtain superior structural and functional properties of materials. Applying powerful laser-driven shocks (stresses of up to one-third million atmospheres, or 33 gigapascals) to germanium, we report here a complex gradient nanostructure consisting of, near the surface, nanocrystals with high density of nanotwins. Beyond there, the structure exhibits arrays of amorphous bands which are preceded by planar defects such as stacking faults generated by partial dislocations. At a lower shock stress, the surface region of the recovered target is completely amorphous. We propose that germanium undergoes amorphization above a threshold stress and that the deformation-generated heat leads to nanocrystallization. These experiments are corroborated by molecular dynamics simulations which show that supersonic partial dislocation bursts play a role in triggering the crystalline-to-amorphous transition. PMID:28847926

Generating gradient germanium nanostructures by shock-induced amorphization and crystallization.

PubMed

Zhao, Shiteng; Kad, Bimal; Wehrenberg, Christopher E; Remington, Bruce A; Hahn, Eric N; More, Karren L; Meyers, Marc A

2017-09-12

Gradient nanostructures are attracting considerable interest due to their potential to obtain superior structural and functional properties of materials. Applying powerful laser-driven shocks (stresses of up to one-third million atmospheres, or 33 gigapascals) to germanium, we report here a complex gradient nanostructure consisting of, near the surface, nanocrystals with high density of nanotwins. Beyond there, the structure exhibits arrays of amorphous bands which are preceded by planar defects such as stacking faults generated by partial dislocations. At a lower shock stress, the surface region of the recovered target is completely amorphous. We propose that germanium undergoes amorphization above a threshold stress and that the deformation-generated heat leads to nanocrystallization. These experiments are corroborated by molecular dynamics simulations which show that supersonic partial dislocation bursts play a role in triggering the crystalline-to-amorphous transition.

Damage Tolerance and Mechanics of Interfaces in Nanostructured Metals

NASA Astrophysics Data System (ADS)

Foley, Daniel J.

The concept of interface driven properties in crystalline metals has been one of the most intensely discussed topics in materials science for decades. Since the 1980s researchers have been exploring the concept of grain boundary engineering as route for tuning properties such as fracture toughness and irradiation resistance. This is especially true in ultra-fine grained and nanocrystalline materials where grain boundary mediated properties become dominant. More recently, materials composed of hierarchical nanostructures, such as amorphous-crystalline nanolaminates, have attracted considerable attention due to their favorable properties, ease of manufacture and highly tunable microstructure. While both grain boundary engineering and hierarchical nanostructures have shown promise there are still questions remaining regarding the role of specific attributes of the microstructure (such as grain boundaries, grain/layer size and inter/intralayer morphology) in determining material properties. This thesis attempts to address these questions by using atomistic simulations to perform deformation and damage loading studies on a series of nanolaminate and bicrystalline structures. During the course of this thesis the roles of layer thickness, interlayer structure and interlayer chemistry on the mechanical properties of Ni-NiX amorphous-crystalline nanolaminates were explored using atomistic simulations. This thesis found that layer thickness/thickness ratio and amorphous layer chemistry play a crucial role in yield strength and Young's modulus. Analysis of the deformation mechanisms at the atomic scale revealed that structures containing single crystalline, crystalline layers undergo plastic deformation when shear transformation zones form in the amorphous layer and impinge on the amorphous-crystalline interface, leading to dislocation emission. However, structures containing nanocrystalline, crystalline layers (both equiaxed and columnar nanocrystalline) undergo plastic deformation through a combination of grain boundary sliding and grain boundary mediated dislocation nucleation. Since grain boundaries were found to play a critical role as sources and sinks for dislocations in amorphous-crystalline nanolaminates a follow-up study on the effect of grain boundary character on damage accumulation/accommodation in copper symmetric tilt grain boundaries was performed. This study found that grain boundaries will become saturated with damage, a state where grain boundary energy and grain boundary free volume oscillate about a plateau during continuous defect loading (vacancy, interstitial and frenkel pair loading were all considered). Further, grain boundary character (specifically equilibrium grain boundary energy) was strongly correlated to the damage accommodation behavior of grain boundaries in copper. Finally, a study that attempted to link grain boundary damage saturation behavior to variations in grain boundary mechanical properties was performed. This study found no direct relationships between grain boundary damage saturation behavior and variations in grain boundary properties. The results of this thesis provide researchers with several strategies for tuning the properties of amorphous-crystalline nanolaminates. These strategies include manipulated bulk attributes such as layer thickness and morphology as well as manipulation of microscale attributes such as grain boundary engineering. Finally, this thesis provides valuable insight into the damage loading/accommodation behavior of FCC symmetric tilt grain boundaries.

A Model for Predicting Grain Boundary Cracking in Polycrystalline Viscoplastic Materials Including Scale Effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Allen, D.H.; Helms, K.L.E.; Hurtado, L.D.

1999-04-06

A model is developed herein for predicting the mechanical response of inelastic crystalline solids. Particular emphasis is given to the development of microstructural damage along grain boundaries, and the interaction of this damage with intragranular inelasticity caused by dislocation dissipation mechanisms. The model is developed within the concepts of continuum mechanics, with special emphasis on the development of internal boundaries in the continuum by utilizing a cohesive zone model based on fracture mechanics. In addition, the crystalline grains are assumed to be characterized by nonlinear viscoplastic mechanical material behavior in order to account for dislocation generation and migration. Due tomore » the nonlinearities introduced by the crack growth and viscoplastic constitution, a numerical algorithm is utilized to solve representative problems. Implementation of the model to a finite element computational algorithm is therefore briefly described. Finally, sample calculations are presented for a polycrystalline titanium alloy with particular focus on effects of scale on the predicted response.« less

Thermoelectrics. Dense dislocation arrays embedded in grain boundaries for high-performance bulk thermoelectrics.

PubMed

Kim, Sang Il; Lee, Kyu Hyoung; Mun, Hyeon A; Kim, Hyun Sik; Hwang, Sung Woo; Roh, Jong Wook; Yang, Dae Jin; Shin, Weon Ho; Li, Xiang Shu; Lee, Young Hee; Snyder, G Jeffrey; Kim, Sung Wng

2015-04-03

The widespread use of thermoelectric technology is constrained by a relatively low conversion efficiency of the bulk alloys, which is evaluated in terms of a dimensionless figure of merit (zT). The zT of bulk alloys can be improved by reducing lattice thermal conductivity through grain boundary and point-defect scattering, which target low- and high-frequency phonons. Dense dislocation arrays formed at low-energy grain boundaries by liquid-phase compaction in Bi(0.5)Sb(1.5)Te3 (bismuth antimony telluride) effectively scatter midfrequency phonons, leading to a substantially lower lattice thermal conductivity. Full-spectrum phonon scattering with minimal charge-carrier scattering dramatically improved the zT to 1.86 ± 0.15 at 320 kelvin (K). Further, a thermoelectric cooler confirmed the performance with a maximum temperature difference of 81 K, which is much higher than current commercial Peltier cooling devices. Copyright © 2015, American Association for the Advancement of Science.

A density based algorithm to detect cavities and holes from planar points

NASA Astrophysics Data System (ADS)

Zhu, Jie; Sun, Yizhong; Pang, Yueyong

2017-12-01

Delaunay-based shape reconstruction algorithms are widely used in approximating the shape from planar points. However, these algorithms cannot ensure the optimality of varied reconstructed cavity boundaries and hole boundaries. This inadequate reconstruction can be primarily attributed to the lack of efficient mathematic formulation for the two structures (hole and cavity). In this paper, we develop an efficient algorithm for generating cavities and holes from planar points. The algorithm yields the final boundary based on an iterative removal of the Delaunay triangulation. Our algorithm is mainly divided into two steps, namely, rough and refined shape reconstructions. The rough shape reconstruction performed by the algorithm is controlled by a relative parameter. Based on the rough result, the refined shape reconstruction mainly aims to detect holes and pure cavities. Cavity and hole are conceptualized as a structure with a low-density region surrounded by the high-density region. With this structure, cavity and hole are characterized by a mathematic formulation called as compactness of point formed by the length variation of the edges incident to point in Delaunay triangulation. The boundaries of cavity and hole are then found by locating a shape gradient change in compactness of point set. The experimental comparison with other shape reconstruction approaches shows that the proposed algorithm is able to accurately yield the boundaries of cavity and hole with varying point set densities and distributions.

Shock-induced Plasticity and Brittle Cracks in Aluminum Nitride

NASA Astrophysics Data System (ADS)

Branicio, Paulo; Kalia, Rajiv

2005-03-01

Two hundred and nine million atom molecular-dynamics simulation of hypervelocity projectile impact in aluminum nitride reveals strong interplay between shock-induced structural phase transformation, plastic deformation and brittle cracks. The shock wave splits into an elastic precursor and a wurtzite-to-rocksalt structural transformation wave. When the elastic wave reflected from the boundary of the sample interacts with the transformation wave front, nanocavities are generated along the penetration path of the projectile and dislocations in adjacent regions. The nanocavities coalesce to form mode I brittle cracks while dislocations generate kink bands that give rise to mode II cracks. These simulations provide a microscopic view of defects associated with simultaneous tensile and shear cracking at the structural phase transformation boundary due to shock impact in high-strength ceramics.

A discrete dislocation dynamics model of creeping single crystals

NASA Astrophysics Data System (ADS)

Rajaguru, M.; Keralavarma, S. M.

2018-04-01

Failure by creep is a design limiting issue for metallic materials used in several high temperature applications. Current theoretical models of creep are phenomenological with little connection to the underlying microscopic mechanisms. In this paper, a bottom-up simulation framework based on the discrete dislocation dynamics method is presented for dislocation creep aided by the diffusion of vacancies, known to be the rate controlling mechanism at high temperature and stress levels. The time evolution of the creep strain and the dislocation microstructure in a periodic unit cell of a nominally infinite single crystal is simulated using the kinetic Monte Carlo method, together with approximate constitutive laws formulated for the rates of thermal activation of dislocations over local pinning obstacles. The deformation of the crystal due to dislocation glide between individual thermal activation events is simulated using a standard dislocation dynamics algorithm, extended to account for constant stress periodic boundary conditions. Steady state creep conditions are obtained in the simulations with the predicted creep rates as a function of stress and temperature in good agreement with experimentally reported values. Arrhenius scaling of the creep rates as a function of temperature and power-law scaling with the applied stress are also reproduced, with the values of the power-law exponents in the high stress regime in good agreement with experiments.

Applications of Real Space Crystallography in Characterization of Dislocations in Geological Materials in a Scanning Electron Microscope (SEM)

NASA Astrophysics Data System (ADS)

Kaboli, S.; Burnley, P. C.

2017-12-01

Imaging and characterization of defects in crystalline materials is of significant importance in various disciplines including geoscience, materials science, and applied physics. Linear defects such as dislocations and planar defects such as twins and stacking faults, strongly influence many of the properties of crystalline materials and also reflect the conditions and degree of deformation. Dislocations have been conventionally imaged in thin foils in a transmission electron microscope (TEM). Since the development of field emission scanning electron microscopes (FE-SEM) with high gun brightness and small spot size, extensive efforts have been dedicated to the imaging and characterization of dislocations in semi-conductors using electron channeling contrast imaging (ECCI) in the SEM. The obvious advantages of using SEM over TEM include easier and non-destructive sample preparation and a large field of view enabling statistical examination of the density and distribution of dislocations and other defects. In this contribution, we extend this technique to geological materials and introduce the Real Space Crystallography methodology for imaging and complete characterization of dislocations based on bend contour contrast obtained by ECCI in FE-SEM. Bend contours map out the distortion in the crystal lattice across a deformed grain. The contrast of dislocations is maximum in the vicinity of bend contours where crystal planes diffract at small and positive deviations from the Bragg positions (as defined by Bragg's law of electron diffraction). Imaging is performed in a commercial FE-SEM equipped with a standard silicon photodiode backscattered (BSE) detector and an electron backscatter diffraction (EBSD) system for crystal orientation measurements. We demonstrate the practice of this technique in characterization of a number of geological materials in particular quartz, forsterite olivine and corundum, experimentally deformed at high pressure-temperature conditions. This new approach in microstructure characterization of deformed geologic materials in FE-SEM, without the use of etching or decoration techniques, has valuable applications to both experimentally deformed and naturally deformed specimens.

Temperature effects in accumulation of deuterium and helium at the grain boundaries of a nano-grained tungsten

NASA Astrophysics Data System (ADS)

Kaganovich, Igor; Krstic, Predrag; Startsev, Edward

2014-10-01

It has been known that defects in tungsten, in particular at the grain boundaries, are preferable sites for deuterium and helium retention. For the case of the nano-grained boundaries, we study by classical molecular dynamics the cumulative retention of deuterium and helium at impact energies below 100 eV as functions of tungsten temperature at models of the dislocation boundaries. We obtain a strong preference of the retention of the impact particles at the boundaries at high temperature of 1000 K. Support of PPPL LDRD grant acknowledged.

Continuous description of a grain boundary in olivine from atomic scale simulations: the role of disclinations

NASA Astrophysics Data System (ADS)

Cordier, P.; Sun, X.; Fressengeas, C.; Taupin, V.

2015-12-01

A crossover between atomistic description and continuous representation of grain boundaries in polycrystals is set-up to model the periodic arrays of structural units by using dislocation and disclination dipole arrays along grain boundaries. Continuous modeling of the boundary is built by bottom-up processing, meaning that the strain, rotation, curvature, disclination and dislocation density fields are calculated by using the discrete atomic positions generated by molecular dynamics simulations. Continuous modeling of a 18.9° symmetric tilt boundary in copper [1] is conducted as a benchmark case. Its accuracy is validated by comparison with a similar recent technique [2]. Then, results on the 60.8° Mg2SiO4 tilt boundary [3-4] are presented. By linking the atomistic description with continuum mechanics representations, they provide new insights into the structure of the grain boundary. [1] Fressengeas, C., Taupin, V., Capolungo, L., 2014. Continuous modelling of the structure of symmetric tilt boundaries. Int. J. Solids Struct. 51, 1434-1441. [2] Zimmerman, J.A., Bammann, D.J., Gao, H., 2009. Deformation gradients for continuum mechanical analysis of atomistic simulations. Int. J. Solids Struct. 46, 238-253. [3] Cordier, P., Demouchy, S., Beausir, B., Taupin, V., Barou, F., Fressengeas, C., 2014. Disclinations provide the missing mechanism for deforming olivine-rich rocks in the mantle. Nature 507, 51-56. [4] Adjaoud, O., Marquardt, K., Jahn, S., 2012. Atomic structures and energies of grain boundaries in Mg2SiO4 forsterite from atomistic modeling. Phys. Chem. Miner. 39, 749-760.

The inverse hall-petch relation in nanocrystalline metals: A discrete dislocation dynamics analysis

NASA Astrophysics Data System (ADS)

Quek, Siu Sin; Chooi, Zheng Hoe; Wu, Zhaoxuan; Zhang, Yong Wei; Srolovitz, David J.

2016-03-01

When the grain size in polycrystalline materials is reduced to the nanometer length scale (nanocrystallinity), observations from experiments and atomistic simulations suggest that the yield strength decreases (softening) as the grain size is decreased. This is in contrast to the Hall-Petch relation observed in larger sized grains. We incorporated grain boundary (GB) sliding and dislocation emission from GB junctions into the classical DDD framework, and recovered the smaller is weaker relationship observed in nanocrystalline materials. This current model shows that the inverse Hall-Petch behavior can be obtained through a relief of stress buildup at GB junctions from GB sliding by emitting dislocations from the junctions. The yield stress is shown to vary with grain size, d, by a d 1 / 2 relationship when grain sizes are very small. However, pure GB sliding alone without further plastic accomodation by dislocation emission is grain size independent.

Generalized continuum modeling of scale-dependent crystalline plasticity

NASA Astrophysics Data System (ADS)

Mayeur, Jason R.

The use of metallic material systems (e.g. pure metals, alloys, metal matrix composites) in a wide range of engineering applications from medical devices to electronic components to automobiles continues to motivate the development of improved constitutive models to meet increased performance demands while minimizing cost. Emerging technologies often incorporate materials in which the dominant microstructural features have characteristic dimensions reaching into the submicron and nanometer regime. Metals comprised of such fine microstructures often exhibit unique and size-dependent mechanical response, and classical approaches to constitutive model development at engineering (continuum) scales, being local in nature, are inadequate for describing such behavior. Therefore, traditional modeling frameworks must be augmented and/or reformulated to account for such phenomena. Crystal plasticity constitutive models have proven quite capable of capturing first-order microstructural effects such as grain orientation (elastic/plastic anisotropy), grain morphology, phase distribution, etc. on the deformation behavior of both single and polycrystals, yet suffer from the same limitations as other local continuum theories with regard to capturing scale-dependent mechanical response. This research is focused on the development, numerical implementation, and application of a generalized (nonlocal) theory of single crystal plasticity capable of describing the scale-dependent mechanical response of both single and polycrystalline metals that arises as a result of heterogeneous deformation. This research developed a dislocation-based theory of micropolar single crystal plasticity. The majority of nonlocal crystal plasticity theories are predicated on the connection between gradients of slip and geometrically necessary dislocations. Due to the diversity of existing nonlocal crystal plasticity theories, a review, summary, and comparison of representative model classes is presented in Chapter 2 from a unified dislocation-based perspective. The discussion of the continuum crystal plasticity theories is prefaced by a brief review of discrete dislocation plasticity, which facilitates the comparison of certain model aspects and also serves as a reference for latter segments of the research which make connection to this constitutive description. Chapter 2 has utility not only as a literature review, but also as a synthesis and analysis of competing and alternative nonlocal crystal plasticity modeling strategies from a common viewpoint. The micropolar theory of single crystal plasticity is presented in Chapter 3. Two different types of flow criteria are considered - the so-called single and multicriterion theories, and several variations of the dislocation-based strength models appropriate for each theory are presented and discussed. The numerical implementation of the two-dimensional version of the constitutive theory is given in Chapter 4. A user element subroutine for the implicit commercial finite element code Abaqus/Standard is developed and validated through the solution of initial-boundary value problems with closed-form solutions. Convergent behavior of the subroutine is also demonstrated for an initial-boundary value problem exhibiting strain localization. In Chapter 5, the models are employed to solve several standard initial-boundary value problems for heterogeneously deforming single crystals including simple shearing of a semi-infinite constrained thin film, pure bending of thin films, and simple shearing of a metal matrix composite with elastic inclusions. The simulation results are compared to those obtained from the solution of equivalent boundary value problems using discrete dislocation dynamics and alternative generalized crystal plasticity theories. Comparison and calibration with respect to the former provides guidance in the specification of non-traditional material parameters that arise in the model formulation and demonstrates its effectiveness at capturing the heterogeneous deformation fields and size-dependent mechanical behavior predicted by a finer scale constitutive description. Finally, in Chapter 6, the models are applied to simulate the deformation behavior of small polycrystalline ensembles. Several grain boundary constitutive descriptions are explored and the response characteristics are analyzed with respect to experimental observations as well as results obtained from discrete dislocation dynamics and alternative nonlocal crystal plasticity theories. Particular attention is focused on how the various grain boundary descriptions serve to either locally concentrate or diffuse deformation heterogeneity as a function of grain size.

Stress and Microstructure Evolution during Transient Creep of Olivine at 1000 and 1200 °C

NASA Astrophysics Data System (ADS)

Thieme, M.; Demouchy, S. A.; Mainprice, D.; Barou, F.; Cordier, P.

2017-12-01

As the major constituent of Earth's upper mantle, olivine largely determines its physical properties. In the past, deformation experiments were usually run until steady state or to a common value of finite strain. Additionally, few studies were performed on polycrystalline aggregates at low to intermediate temperatures (<1100 °C). For the first time, we study the mechanical response and correlated microstructure as a function of incremental finite strains. Deformation experiments were conducted in uniaxial compression in an internally heated gas-medium deformation apparatus at temperatures of 1000 and 1200 °C, at strain rates of 10-5s-1 and under 300 MPa of confining pressure. Sample volumes are large with > 1.2 cm3. Finite strains range from 0.1 to 8.6 % and corresponding differential stresses range from 71 to 1073 MPa. Deformed samples were characterized by high resolution electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM). EBSD maps with step sizes as low as 0.05 µm were aquired for the first time without introducing artifacts. The grain size ranges from 1.8 to 2.3 µm, with no significant change in between samples. Likewise, the texture and texture strength (J- and BA-index), grain shape and aspect ratio, density of geometrically necessary dislocations, grain orientation spread, subgrain boundary spacing and misorientation do not change significantly as a function of finite strain or temperature. The dislocation distribution is highly heterogeneous, with some grains remaining dislocation free. TEM shows grain boundaries acting as low activity sites for dislocation nucleation. Even during early mechanical steady state, plasticity seems not to affect grains in unfavorable orientations. We find no confirmation of dislocation entanglements or increasing dislocation densities being the reason for strain hardening during transient creep. This suggests other, yet not understood, mechanisms affecting the strength of deformed olivine. Futhermore, we will map disclinations (rotational topological defects) to estimate their contribution to the transient deformation regime.

Investigation of mechanical and microstructural properties of Zircaloy-4 under different experimental conditions

DOE PAGES

Silva, Chinthaka M.; Leonard, Keith J.; Van Abel, Eric; ...

2017-12-09

Here two types of Zircaloy-4 (alpha-annealed and beta-quenched) were investigated in their different forms. It was found that mechanical properties of Zircaloy-4 are affected significantly by welding and hydrogen-charging followed by neutron irradiation. Evaluation of microstructural properties of samples showed that these changes are mainly due to the formation of secondary phases such as hydrides—mostly along grain boundaries, dislocation channeling and their disruptions, and the increase in the type dislocation loops.

Investigation of mechanical and microstructural properties of Zircaloy-4 under different experimental conditions

NASA Astrophysics Data System (ADS)

Silva, Chinthaka M.; Leonard, Keith J.; Van Abel, Eric; Geringer, J. Wilna; Bryan, Chris D.

2018-02-01

Two types of Zircaloy-4 (alpha-annealed and beta-quenched) were investigated in their different forms. It was found that mechanical properties of Zircaloy-4 are affected significantly by welding and hydrogen-charging followed by neutron irradiation. Evaluation of microstructural properties of samples showed that these changes are mainly due to the formation of secondary phases such as hydrides-mostly along grain boundaries, dislocation channeling and their disruptions, and the increase in the type dislocation loops.

Implications of Grain Size Evolution for the Effective Stress Exponent in Ice

NASA Astrophysics Data System (ADS)

Behn, M. D.; Goldsby, D. L.; Hirth, G.

2016-12-01

Viscous flow in ice has typically been described by the Glen law—a non-Newtonian, power-law relationship between stress and strain-rate with a stress exponent n 3. The Glen law is attributed to grain-size-insensitive dislocation creep; however, laboratory and field studies demonstrate that deformation in ice is strongly dependent on grain size. This has led to the hypothesis that at sufficiently low stresses, ice flow is controlled by grain boundary sliding [1], which explicitly incorporates the grain-size dependence of ice rheology. Yet, neither dislocation creep (n 4), nor grain boundary sliding (n 1.8), have stress exponents that match the value of n 3 for the Glen law. Thus, although the Glen law provides an approximate description of ice flow in glaciers and ice sheets, its functional form cannot be explained by a single deformation mechanism. Here we seek to understand the origin of the n 3 dependence of the Glen law through a new model for grain-size evolution in ice. In our model, grain size evolves in response to the balance between dynamic recrystallization and grain growth. To simulate these processes we adapt the "wattmeter" [2], originally developed within the solid-Earth community to quantify grain size in crustal and mantle rocks. The wattmeter posits that grain size is controlled by a balance between the mechanical work required for grain growth and dynamic grain size reduction. The evolution of grain size in turn controls the relative contributions of dislocation creep and grain boundary sliding, and thus the effective stress exponent for ice flow. Using this approach, we first benchmark our grain size evolution model on experimental data and then calculate grain size in two end-member scenarios: (1) as a function of depth within an ice-sheet, and (2) across an ice-stream margin. We show that the calculated grain sizes match ice core observations for the interior of ice sheets. Furthermore, owing to the influence of grain size on strain rate, the variation in grain size with deformation conditions results in an effective stress exponent intermediate between grain boundary sliding and dislocation creep. [1] Goldsby & Kohlstedt, JGR, 2001; [2] Austin & Evans, Geology, 1997

Generalized second-order slip boundary condition for nonequilibrium gas flows

NASA Astrophysics Data System (ADS)

Guo, Zhaoli; Qin, Jishun; Zheng, Chuguang

2014-01-01

It is a challenging task to model nonequilibrium gas flows within a continuum-fluid framework. Recently some extended hydrodynamic models in the Navier-Stokes formulation have been developed for such flows. A key problem in the application of such models is that suitable boundary conditions must be specified. In the present work, a generalized second-order slip boundary condition is developed in which an effective mean-free path considering the wall effect is used. By combining this slip scheme with certain extended Navier-Stokes constitutive relation models, we obtained a method for nonequilibrium gas flows with solid boundaries. The method is applied to several rarefied gas flows involving planar or curved walls, including the Kramers' problem, the planar Poiseuille flow, the cylindrical Couette flow, and the low speed flow over a sphere. The results show that the proposed method is able to give satisfied predictions, indicating the good potential of the method for nonequilibrium flows.

New types of high field pinning centers and pinning centers for the peak effect

NASA Astrophysics Data System (ADS)

Gajda, Daniel; Zaleski, Andrzej; Morawski, Andrzej; Hossain, Md Shahriar A.

2017-08-01

In this article, we report the results of a study that shows the existence of pinning centers inside grains and between grains in NbTi wires. We accurately show the ranges of magnetic fields in which the individual pinning centers operate. The pinning centers inside grains are activated in high magnetic fields above 6 T. We show the range of magnetic fields in which individual defects, dislocations, precipitates inside grains and substitutions in the crystal lattice can operate. We show the existence of a new kind of high field pinning center, which operates in high magnetic fields from 8 to ˜9.5 T. We indicate that dislocations create pinning centers in the range of magnetic fields from 6 to 8 T. In addition, our measurements suggest that the peak effect (increased critical current density (J c) near the upper critical field (B c2)) could be attributed to martensitic (needle-shaped) α‧-Ti inclusions inside grains. These centers are very important because they work very effectively in magnetic fields above 9.5-10 T. We also show that the α-Ti precipitates (between grains) with a thickness similar to the coherence length create pinning centers which work very effectively in magnetic fields from 3 to 6 T. In magnetic fields below 3 T, they act very efficiently in grain boundaries. The measurements indicate that the pinning centers created by dislocations only can be tested by transport measurements. This indicates that dislocations do not increase the magnetic critical current density (J cm). Cold drawing improves pinning centers at grain boundaries and increases the dislocation density, and cold-drawing pinning centers are responsible for the peak effect.

Dislocation Processes and Frictional Stability of Faults

NASA Astrophysics Data System (ADS)

Toy, V. G.; Mitchell, T. M.; Druiventak, A.

2011-12-01

The rate dependence of frictional processes in faults in quartzofeldspathic crust is proposed to change at c. 300°C, because above this temperature asperity deformation can be accommodated by crystal plastic processes. As a consequence, the real fault contact area increases and the fault velocity strengthens. Conversely, faults at lower temperatures are velocity weakening and therefore prone to earthquake slip. We have investigated whether dislocation processes are important around faults in quartzites on seismic timescales, by inducing fault slip on a saw cut surface in novaculite blocks. Deformation was carried out at 450°C and 600°C in a Griggs apparatus. Slip rates of 8.3 x 10-7s-1 allowed total slip, u, of 0.5mm to be achieved in c. 10 minutes. Failure occurred at peak differential stresses of ~1.7 GPa and 1.4 GPa respectively, followed by significant weakening. Structures of the novaculite within and surrounding the fault surface were examined using EBSD, FIB-SEM and TEM to elucidate changes to their dislocation substructure. In the sample deformed at 450°C, a ~50μm thick layer of amorphous / non-crystalline silica was developed on the saw-cut surface during deformation. Rare clasts of the wall rock are preserved within this material. The surrounding sample is mostly composed of equant quartz grains of 5-10μm diameter that lack a preferred orientation, contain very few intercrystalline dislocations, and are divided by organised high angle grain boundaries. After deformation, most quartz grains within the sample retain their starting microstructure. However, within ~10μm of the sliding surface, dislocations are more common, and these are arranged into elongated, tangled zones (subgrain boundaries?). Microfractures are also observed. These microstructures are characteristic of deformation accommodated by low temperature plasticity. Our preliminary observations suggest that dislocation processes may be able to accommodate some deformation around fault surfaces, at least at the slightly sub-seismic deformation rates of these experiments. Furthermore, once sliding initiated on the saw cut surface, an amorphous material was generated. We hypothesise that this could have been due to a breakdown of the crystal structure by a combination of cataclasis and generation of excessive dislocation densities. There would also have been a slight increase in temperature around the sliding surface during and after fault slip, which may have aided the focussing of dislocation processes around the sliding surface.

Subgrain boundary analyses in deformed orthopyroxene by TEM/STEM with EBSD-FIB sample preparation technique

NASA Astrophysics Data System (ADS)

Kogure, Toshihiro; Raimbourg, Hugues; Kumamoto, Akihito; Fujii, Eiko; Ikuhara, Yuichi

2014-12-01

High-resolution structure analyses using electron beam techniques have been performed for the investigation of subgrain boundaries (SGBs) in deformed orthopyroxene (Opx) in mylonite from Hidaka Metamorphic Belt, Hokkaido, Japan, to understand ductile deformation mechanism of silicate minerals in shear zones. Scanning electron microscopy (SEM) and electron backscatter diffraction (EBSD) analysis of Opx porphyroclasts in the mylonitic rock indicated that the crystal orientation inside the Opx crystals gradually changes by rotation about the b-axis by SGBs and crystal folding. In order to observe the SGBs along the b-axis by transmission electron microscopy (TEM) or scanning TEM (STEM), the following sample preparation protocol was adopted. First, petrographic thin sections were slightly etched with hydrofluoric acid to identify SGBs in SEM. The Opx crystals whose b-axes were oriented close to the normal of the surface were identified by EBSD, and the areas containing SGBs were picked and thinned for (S) TEM analysis with a focused ion beam instrument with micro-sampling system. High-resolution TEM imaging of the SGBs in Opx revealed various boundary structures from a periodic array of dissociated (100) [001] edge dislocations to partially or completely incoherent crystals, depending on the misorientation angle. Atomic-resolution STEM imaging clearly confirmed the formation of clinopyroxene (Cpx) structure between the dissociated partial dislocations. Moreover, X-ray microanalysis in STEM revealed that the Cpx contains a considerable amount of calcium replacing iron. Such chemical inhomogeneity may limit glide motion of the dislocation and eventually the plastic deformation of the Opx porphyroclasts at a low temperature. Chemical profiles across the high-angle incoherent SGB also showed an enrichment of the latter in calcium at the boundary, suggesting that SGBs are an efficient diffusion pathway of calcium out of host Opx grain during cooling.

Propagation of partially coherent fields through planar dielectric boundaries using angle-impact Wigner functions I. Two dimensions.

PubMed

Petruccelli, Jonathan C; Alonso, Miguel A

2007-09-01

We examine the angle-impact Wigner function (AIW) as a computational tool for the propagation of nonparaxial quasi-monochromatic light of any degree of coherence past a planar boundary between two homogeneous media. The AIWs of the reflected and transmitted fields in two dimensions are shown to be given by a simple ray-optical transformation of the incident AIW plus a series of corrections in the form of differential operators. The radiometric and leading six correction terms are studied for Gaussian Schell-model fields of varying transverse width, transverse coherence, and angle of incidence.

Modeling plastic deformation of post-irradiated copper micro-pillars

NASA Astrophysics Data System (ADS)

Crosby, Tamer; Po, Giacomo; Ghoniem, Nasr M.

2014-12-01

We present here an application of a fundamentally new theoretical framework for description of the simultaneous evolution of radiation damage and plasticity that can describe both in situ and ex situ deformation of structural materials [1]. The theory is based on the variational principle of maximum entropy production rate; with constraints on dislocation climb motion that are imposed by point defect fluxes as a result of irradiation. The developed theory is implemented in a new computational code that facilitates the simulation of irradiated and unirradiated materials alike in a consistent fashion [2]. Discrete Dislocation Dynamics (DDD) computer simulations are presented here for irradiated fcc metals that address the phenomenon of dislocation channel formation in post-irradiated copper. The focus of the simulations is on the role of micro-pillar boundaries and the statistics of dislocation pinning by stacking-fault tetrahedra (SFTs) on the onset of dislocation channel and incipient surface crack formation. The simulations show that the spatial heterogeneity in the distribution of SFTs naturally leads to localized plastic deformation and incipient surface fracture of micro-pillars.

Twin boundary spacing effects on shock response and spall behaviors of hierarchically nanotwinned fcc metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yuan, Fuping, E-mail: fpyuan@lnm.imech.ac.cn; Chen, Liu, E-mail: chenliu@imech.ac.cn; Jiang, Ping, E-mail: jping@imech.ac.cn

2014-02-14

Atomistic deformation mechanisms of hierarchically nano-twinned (NT) Ag under shock conditions have been investigated using a series of large-scale molecular dynamics simulations. For the same grain size d and the same spacing of primary twins λ{sub 1}, the average flow stress behind the shock front in hierarchically NT Ag first increases with decreasing spacing of secondary twins λ{sub 2}, achieving a maximum at a critical λ{sub 2}, and then drops as λ{sub 2} decreases further. Above the critical λ{sub 2}, the deformation mechanisms are dominated by three type strengthening mechanisms: (a) partial dislocations emitted from grain boundaries (GBs) travel acrossmore » other boundaries; (b) partial dislocations emitted from twin boundaries (TBs) travel across other TBs; (c) formation of tertiary twins. Below the critical λ{sub 2}, the deformation mechanism are dominated by two softening mechanisms: (a) detwinning of secondary twins; (b) formation of new grains by cross slip of partial dislocations. Moreover, the twin-free nanocrystalline (NC) Ag is found to have lower average flow stress behind the shock front than those of all hierarchically NT Ag samples except the one with the smallest λ{sub 2} of 0.71 nm. No apparent correlation between the spall strength and λ{sub 2} is observed in hierarchically NT Ag, since voids always nucleate at both GBs and boundaries of the primary twins. However, twin-free NC Ag is found to have higher spall strength than hierarchically NT Ag. Voids can only nucleate from GBs for twin-free NC Ag, therefore, twin-free NC Ag has less nucleation sources along the shock direction when compared to hierarchically NT Ag, which requiring higher tensile stress to create spallation. These findings should contribute to the understandings of deformation mechanisms of hierarchically NT fcc metals under extreme deformation conditions.« less

The relevance of grain dissection for grain size reduction in polar ice: insights from numerical models and ice core microstructure analysis

NASA Astrophysics Data System (ADS)

Steinbach, Florian; Kuiper, Ernst-Jan N.; Eichler, Jan; Bons, Paul D.; Drury, Martyn R.; Griera, Albert; Pennock, Gill M.; Weikusat, Ilka

2017-09-01

The flow of ice depends on the properties of the aggregate of individual ice crystals, such as grain size or lattice orientation distributions. Therefore, an understanding of the processes controlling ice micro-dynamics is needed to ultimately develop a physically based macroscopic ice flow law. We investigated the relevance of the process of grain dissection as a grain-size-modifying process in natural ice. For that purpose, we performed numerical multi-process microstructure modelling and analysed microstructure and crystallographic orientation maps from natural deep ice-core samples from the North Greenland Eemian Ice Drilling (NEEM) project. Full crystallographic orientations measured by electron backscatter diffraction (EBSD) have been used together with c-axis orientations using an optical technique (Fabric Analyser). Grain dissection is a feature of strain-induced grain boundary migration. During grain dissection, grain boundaries bulge into a neighbouring grain in an area of high dislocation energy and merge with the opposite grain boundary. This splits the high dislocation-energy grain into two parts, effectively decreasing the local grain size. Currently, grain size reduction in ice is thought to be achieved by either the progressive transformation from dislocation walls into new high-angle grain boundaries, called subgrain rotation or polygonisation, or bulging nucleation that is assisted by subgrain rotation. Both our time-resolved numerical modelling and NEEM ice core samples show that grain dissection is a common mechanism during ice deformation and can provide an efficient process to reduce grain sizes and counter-act dynamic grain-growth in addition to polygonisation or bulging nucleation. Thus, our results show that solely strain-induced boundary migration, in absence of subgrain rotation, can reduce grain sizes in polar ice, in particular if strain energy gradients are high. We describe the microstructural characteristics that can be used to identify grain dissection in natural microstructures.

Flow and fracture behavior of NiAl in relation to the brittle-to-ductile transition temperature

NASA Technical Reports Server (NTRS)

Noebe, R. D.; Bowman, R. R.; Cullers, C. L.; Raj, S. V.

1991-01-01

NiAl has only three independent slip systems operating at low and intermediate temperatures whereas five independent deformation mechanisms are required to satisfy the von Mises criterion for general plasticity in polycrystalline materials. Yet, it is generally recognized that polycrystalline NiAl can be deformed extensively in compression at room temperature and that limited tensile ductility can be obtained in extruded materials. In order to determine whether these results are in conflict with the von Mises criterion, tension and compression tests were conducted on powder-extruded, binary NiAl between 300 and 1300 K. The results indicate that below the brittle-to-ductile transition temperature (BDTT) the failure mechanism in NiAl involves the initiation and propagation of cracks at the grain boundaries which is consistent with the von Mises analysis. Furthermore, evaluation of the flow behavior of NiAl indicates that the transition from brittle to ductile behavior with increasing temperature coincides with the onset of recovery mechanisms such as dislocation climb. The increase in ductility above the BDTT is therefore attributed to the climb of the 001 line type dislocations which in combination with dislocation glide enable grain boundary compatibility to be maintained at the higher temperatures.

Cellular dislocations patterns in monolike silicon: Influence of stress, time under stress and impurity doping

NASA Astrophysics Data System (ADS)

Oliveira, V. A.; Rocha, M.; Lantreibecq, A.; Tsoutsouva, M. G.; Tran-Thi, T. N.; Baruchel, J.; Camel, D.

2018-05-01

Besides the well-known local sub-grain boundaries (SGBs) defects, monolike Si ingots grown by Directional Solidification present distributed background cellular dislocation structures. In the present work, the influence of stress level, time under stress, and doping by O and Ge, on the formation of dislocation cells in monolike silicon, is analysed. This is achieved by performing a comparative study of the dislocation structures respectively obtained during crystallisation of pilot scale monolike ingots on Czochralski (CZ) and monolike seeds, during annealing of Float Zone (FZ), CZ, and 1 × 1020 at/cm3 Ge-doped CZ (GCZ) samples, and during 4-point bending of FZ and GCZ samples at 1300 °C under resolved stresses of 0.3, 0.7 and 1.9 MPa during 1-20 h. Synchrotron X-ray White-beam Topography and Rocking Curve Imaging (RCI) are applied to visualize the dislocation arrangements and to quantify the spatial distribution of the associated lattice distortions. Annealed samples and samples bent under 0.3 MPa present dislocation structures corresponding to transient creep stages where dislocations generated from surface defects are propagating and multiplying in the bulk. The addition of the hardening element Ge is found to block the propagation of dislocations from these surface sources during the annealing test, and to retard dislocation multiplication during bending under 0.3 MPa. On the opposite, cellular structures corresponding to the final stationary creep stage are obtained both in the non-molten seeds and grown part of monolike ingots and in samples bent under 0.7 and 1.9 MPa. A comparative discussion is made of the dynamics of formation of these final dislocation structures during deformation at high temperature and monolike growth.

Bragg coherent diffractive imaging of single-grain defect dynamics in polycrystalline films

NASA Astrophysics Data System (ADS)

Yau, Allison; Cha, Wonsuk; Kanan, Matthew W.; Stephenson, G. Brian; Ulvestad, Andrew

2017-05-01

Polycrystalline material properties depend on the distribution and interactions of their crystalline grains. In particular, grain boundaries and defects are crucial in determining their response to external stimuli. A long-standing challenge is thus to observe individual grains, defects, and strain dynamics inside functional materials. Here we report a technique capable of revealing grain heterogeneity, including strain fields and individual dislocations, that can be used under operando conditions in reactive environments: grain Bragg coherent diffractive imaging (gBCDI). Using a polycrystalline gold thin film subjected to heating, we show how gBCDI resolves grain boundary and dislocation dynamics in individual grains in three-dimensional detail with 10-nanometer spatial and subangstrom displacement field resolution. These results pave the way for understanding polycrystalline material response under external stimuli and, ideally, engineering particular functions.

Response of 9Cr-ODS Steel to Proton Irradiation at 400 °C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jianchao He; Farong Wan; Kumar Sridharan

2014-09-01

The stability of Y–Ti–O nanoclusters, dislocation structure, and grain boundary segregation in 9Cr-ODS steels has been investigated following proton irradiation at 400 °C with damage levels up to 3.7 dpa. A slight coarsening and a decrease in number density of nanoclusters were observed as a result of irradiation. The composition of nanoclusters was also observed to change with a slight increase of Y and Cr concentration in the nanoclusters following irradiation. Size, density, and composition of the nanoclusters were investigated as a function of nanocluster size, specifically classified to three groups. In addition to the changes in nanoclusters, dislocation loopsmore » were observed after irradiation. Finally, radiation-induced enrichment of Cr and depletion of W were observed at grain boundaries after irradiation.« less

Bragg coherent diffractive imaging of single-grain defect dynamics in polycrystalline films

DOE PAGES

Yau, Allison; Cha, Wonsuk; Kanan, Matthew W.; ...

2017-05-19

Polycrystalline material properties depend on the distribution and interactions of their crystalline grains. In particular, grain boundaries and defects are crucial in determining their response to external stimuli. A long-standing challenge is thus to observe individual grains, defects, and strain dynamics inside functional materials. Here we report a technique capable of revealing grain heterogeneity, including strain fields and individual dislocations, that can be used under operando conditions in reactive environments: grain Bragg coherent diffractive imaging (gBCDI). Using a polycrystalline gold thin film subjected to heating, we show how gBCDI resolves grain boundary and dislocation dynamics in individual grains in three-dimensionalmore » detail with 10-nanometer spatial and subangstrom displacement field resolution. Finally, these results pave the way for understanding polycrystalline material response under external stimuli and, ideally, engineering particular functions.« less

Generating gradient germanium nanostructures by shock-induced amorphization and crystallization

DOE PAGES

Zhao, Shiteng; Kad, Bimal; Wehrenberg, Christopher E.; ...

2017-08-28

Gradient nanostructures are attracting considerable interest due to their potential to obtain superior structural and functional properties of materials. Applying powerful laser-driven shocks (stresses of up to one-third million atmospheres, or 33 gigapascals) to germanium, we report a complex gradient nanostructure consisting of, near the surface, nanocrystals with high density of nanotwins. Beyond there, the structure exhibits arrays of amorphous bands which are preceded by planar defects such as stacking faults generated by partial dislocations. At a lower shock stress, the surface region of the recovered target is completely amorphous. Here, we propose that germanium undergoes amorphization above a thresholdmore » stress and that the deformation-generated heat leads to nanocrystallization. These experiments are corroborated by molecular dynamics simulations which show that supersonic partial dislocation bursts play a role in triggering the crystalline-to-amorphous transition.« less

Nanoepitaxy of GaAs on a Si(001) substrate using a round-hole nanopatterned SiO2 mask.

PubMed

Hsu, Chao-Wei; Chen, Yung-Feng; Su, Yan-Kuin

2012-12-14

GaAs is grown by metal-organic vapor-phase epitaxy on a 55 nm round-hole patterned Si substrate with SiO(2) as a mask. The threading dislocations, which are stacked on the lowest energy facet plane, move along the SiO(2) walls, reducing the number of dislocations. The etching pit density of GaAs on the 55 nm round-hole patterned Si substrate is about 3.3 × 10(5) cm(-2). Compared with the full width at half maximum measurement from x-ray diffraction and photoluminescence spectra of GaAs on a planar Si(001) substrate, those of GaAs on the 55 nm round-hole patterned Si substrate are reduced by 39.6 and 31.4%, respectively. The improvement in material quality is verified by transmission electron microscopy, field-emission scanning electron microscopy, Hall measurements, Raman spectroscopy, photoluminescence, and x-ray diffraction studies.

Generating gradient germanium nanostructures by shock-induced amorphization and crystallization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Shiteng; Kad, Bimal; Wehrenberg, Christopher E.

Gradient nanostructures are attracting considerable interest due to their potential to obtain superior structural and functional properties of materials. Applying powerful laser-driven shocks (stresses of up to one-third million atmospheres, or 33 gigapascals) to germanium, we report a complex gradient nanostructure consisting of, near the surface, nanocrystals with high density of nanotwins. Beyond there, the structure exhibits arrays of amorphous bands which are preceded by planar defects such as stacking faults generated by partial dislocations. At a lower shock stress, the surface region of the recovered target is completely amorphous. Here, we propose that germanium undergoes amorphization above a thresholdmore » stress and that the deformation-generated heat leads to nanocrystallization. These experiments are corroborated by molecular dynamics simulations which show that supersonic partial dislocation bursts play a role in triggering the crystalline-to-amorphous transition.« less

Fracture of single crystals of the nickel-base superalloy PWA 1480E in helium at 22 C

NASA Technical Reports Server (NTRS)

Chen, P. S.; Wilcox, R. C.

1991-01-01

The fracture behavior and deformation of He-charged (at 22 C) single crystals of PWA 1480E Ni-base superalloy were investigated using SEM and TEM techniques to observe the behavior of tensile fractures in notched single crystals with seven different crystal growth orientations: 100-line, 110-line, 111-line, 013-line, 112-line, 123-line, and 223-line. To identify the cleavage plane orientation, a stereoscopic technique, combined with the use of planar gamma-prime morphologies, was applied. It was found that gamma-prime particles were orderly and closely aligned with edges along the 100-line, 010-line, and 001-line-oriented directions of the gamma matrix. Different crystal growth orientations were found not to affect the morphology of gamma-prime particles. The accumulation of dislocations around gamma/gamma-prime interfaces formed strong barriers to subsequent dislocation movement and was the primary strengthening mechanism at room temperature.

Modeling and optimal designs for dislocation and radiation tolerant single and multijunction solar cells

NASA Astrophysics Data System (ADS)

Mehrotra, A.; Alemu, A.; Freundlich, A.

2011-02-01

Crystalline defects (e.g. dislocations or grain boundaries) as well as electron and proton induced defects cause reduction of minority carrier diffusion length which in turn results in degradation of efficiency of solar cells. Hetro-epitaxial or metamorphic III-V devices with low dislocation density have high BOL efficiencies but electron-proton radiation causes degradation in EOL efficiencies. By optimizing the device design (emitter-base thickness, doping) we can obtain highly dislocated metamorphic devices that are radiation resistant. Here we have modeled III-V single and multi junction solar cells using drift and diffusion equations considering experimental III-V material parameters, dislocation density, 1 Mev equivalent electron radiation doses, thicknesses and doping concentration. Thinner device thickness leads to increment in EOL efficiency of high dislocation density solar cells. By optimizing device design we can obtain nearly same EOL efficiencies from high dislocation solar cells than from defect free III-V multijunction solar cells. As example defect free GaAs solar cell after optimization gives 11.2% EOL efficiency (under typical 5x1015cm-2 1 MeV electron fluence) while a GaAs solar cell with high dislocation density (108 cm-2) after optimization gives 10.6% EOL efficiency. The approach provides an additional degree of freedom in the design of high efficiency space cells and could in turn be used to relax the need for thick defect filtering buffer in metamorphic devices.

Automatic segmentation of the liver using multi-planar anatomy and deformable surface model in abdominal contrast-enhanced CT images

NASA Astrophysics Data System (ADS)

Jang, Yujin; Hong, Helen; Chung, Jin Wook; Yoon, Young Ho

2012-02-01

We propose an effective technique for the extraction of liver boundary based on multi-planar anatomy and deformable surface model in abdominal contrast-enhanced CT images. Our method is composed of four main steps. First, for extracting an optimal volume circumscribing a liver, lower and side boundaries are defined by positional information of pelvis and rib. An upper boundary is defined by separating the lungs and heart from CT images. Second, for extracting an initial liver volume, optimal liver volume is smoothed by anisotropic diffusion filtering and is segmented using adaptively selected threshold value. Third, for removing neighbor organs from initial liver volume, morphological opening and connected component labeling are applied to multiple planes. Finally, for refining the liver boundaries, deformable surface model is applied to a posterior liver surface and missing left robe in previous step. Then, probability summation map is generated by calculating regional information of the segmented liver in coronal plane, which is used for restoring the inaccurate liver boundaries. Experimental results show that our segmentation method can accurately extract liver boundaries without leakage to neighbor organs in spite of various liver shape and ambiguous boundary.

The role of microstructure on deformation and damage mechanisms in a Nickel-based superalloy at elevated temperatures

NASA Astrophysics Data System (ADS)

Maciejewski, Kimberly E.

The overall objective of this research work is the development and implementation of a mechanistic based time-dependent crack growth model which considers the role of creep, fatigue and environment interactions on both the bulk and the grain boundary phase in ME3 disk material. The model is established by considering a moving crack tip along a grain boundary path in which damage events are described in terms of the grain boundary deformation and related accommodation processes. Modeling of these events was achieved by adapting a cohesive zone approach (an interface with internal singular surfaces) in which the grain boundary dislocation network is smeared into a Newtonian fluid element. The deformation behavior of this element is controlled by the continuum in both far field (internal state variable model) and near field (crystal plasticity model) and the intrinsic grain boundary viscosity which is characterized by microstructural parameters, including grain boundary precipitates and morphology, and is able to define the mobility of the element by scaling the motion of dislocations into a mesoscopic scale. Within the cohesive zone element, the motion of gliding dislocations in the tangential direction relates to the observed grain boundary sliding displacement, the rate of which is limited by the climb of dislocations over grain boundary obstacles. Effects of microstructural variation and orientation of the surrounding continuum are embedded in the tangential stress developing in the grain boundary. The mobility of the element in the tangential direction (i.e. by grain boundary sliding) characterizes the accumulation of irreversible displacement while the vertical movement (migration), although present, is assumed to alter stress by relaxation and, thus, is not considered a contributing factor in the damage process. This process is controlled by the rate at which the time-dependent sliding reaches a critical displacement and as such, a damage criterion is introduced by considering the mobility limit in the tangential direction leading to strain incompatibility and failure. This limit is diminished by environmental effects which are introduced as a dynamic embrittlement process that hinders grain boundary mobility due to oxygen diffusion. The concepts described herein indicate that implementation of the cohesive zone model requires the knowledge of the grain boundary external and internal deformation fields. The external field is generated by developing and coupling two continuum constitutive models including (i) a microstructure-explicit coarse scale crystal plasticity model with strength provided by tertiary and secondary gamma' precipitates. This scale is appropriate for the representation of the continuum region at the immediate crack tip, and (ii) a macroscopic internal state variable model for the purpose of modeling the response of the far field region located several grains away from the crack path. The hardening contributions of the gamma' precipitates consider dislocation/precipitate interactions in terms of gamma' particles shearing and/or Orowan by-passing mechanisms. The material parameters for these models are obtained from results of low cycle fatigue tests which were performed at three temperatures; 650, 704 and 760°C. Furthermore, a series of microstructure controlled experiments were carried out in order to develop and validate the microstructure dependency feature of the continuum constitutive models. The second requirement in the implementation of the cohesive zone model is a grain boundary deformation model which has been developed, as described above, on the basis of viscous flow rules of the boundary material. This model is supported by dwell crack growth experiments carried out at the three temperatures mentioned above, in both air and vacuum environments. Results of these tests have identified the frequency range in which the grain boundary cohesive zone model is applicable and also provided data to calculate the grain boundary activation energy as well as identifying the relative contributions of creep and environment in the critical sliding displacement leading to failure. Validation of the cohesive zone model has been carried out by comparing the simulated crack growth data with that obtained experimentally. This comparison is used to optimize the different model components and to provide a route to assess the relative significance of each of these components in relation to the intergranular damage associated with dwell fatigue crack growth in the ME3 alloy. For this purpose, a set of case studies were performed in order to illustrate the sensitivity of the cohesive zone model to variations in microstructure parameters (gamma ' statistics and grain boundary morphology) examined within the range of temperatures utilized in this study.

Dislocation-accommodated grain boundary sliding as the major deformation mechanism of olivine in the Earth’s upper mantle

PubMed Central

Ohuchi, Tomohiro; Kawazoe, Takaaki; Higo, Yuji; Funakoshi, Ken-ichi; Suzuki, Akio; Kikegawa, Takumi; Irifune, Tetsuo

2015-01-01

Understanding the deformation mechanisms of olivine is important for addressing the dynamic processes in Earth’s upper mantle. It has been thought that dislocation creep is the dominant mechanism because of extrapolated laboratory data on the plasticity of olivine at pressures below 0.5 GPa. However, we found that dislocation-accommodated grain boundary sliding (DisGBS), rather than dislocation creep, dominates the deformation of olivine under middle and deep upper mantle conditions. We used a deformation-DIA apparatus combined with synchrotron in situ x-ray observations to study the plasticity of olivine aggregates at pressures up to 6.7 GPa (that is, ~200-km depth) and at temperatures between 1273 and 1473 K, which is equivalent to the conditions in the middle region of the upper mantle. The creep strength of olivine deforming by DisGBS is apparently less sensitive to pressure because of the competing pressure-hardening effect of the activation volume and pressure-softening effect of water fugacity. The estimated viscosity of olivine controlled by DisGBS is independent of depth and ranges from 1019.6 to 1020.7 Pa·s throughout the asthenospheric upper mantle with a representative water content (50 to 1000 parts per million H/Si), which is consistent with geophysical viscosity profiles. Because DisGBS is a grain size–sensitive creep mechanism, the evolution of the grain size of olivine is an important process controlling the dynamics of the upper mantle. PMID:26601281

The microstructure of laterally seeded silicon-on-oxide

NASA Astrophysics Data System (ADS)

Pinizzotto, R. F.; Lam, H. W.; Vaandrager, B. L.

1982-03-01

The production of large scale integrated circuits in thin silicon films on insulating substrates is currently of much interest in the electronics industry. One of the most promising techniques of forming this composite structure is by lateral seeding. We have used optical microscopy and transmission electron microscopy to characterize the microstructure of silicon-on-oxide formed by scanning CW laser induced lateral epitaxy. The primary defects are dislocations. Dislocation rearrangement leads to the formation of both small angle boundaries (stable, regular dislocation arrays) and grain boundaries. The grains were found to be misoriented to the <100> direction perpendicular to the film plane by ≤ 4° and to the <100> directions in the plane of the film by ≤ 2°. Internal reflection twins are a common defect. Microtwinning was found to occur at the vertical step caused by the substrate-oxide interface if the substrate to oxide step height was > 120 nm. The microstructure is continuous across successive scan lines. Microstructural defects are found to initiate at the same topographical location in different oxide pads. We propose that this is due to the meeting of two crystallization growth fronts. The liquid silicon between the fronts causes large stresses in this area because of the 9% volume increase during solidification. The defects observed in the bulk may form by a similar mechanism or by dislocation generation at substrate-oxide interface irregularities. The models predict that slower growth leads to improved material quality. This has been observed experimentally.

Dislocation-accommodated grain boundary sliding as the major deformation mechanism of olivine in the Earth's upper mantle.

PubMed

Ohuchi, Tomohiro; Kawazoe, Takaaki; Higo, Yuji; Funakoshi, Ken-Ichi; Suzuki, Akio; Kikegawa, Takumi; Irifune, Tetsuo

2015-10-01

Understanding the deformation mechanisms of olivine is important for addressing the dynamic processes in Earth's upper mantle. It has been thought that dislocation creep is the dominant mechanism because of extrapolated laboratory data on the plasticity of olivine at pressures below 0.5 GPa. However, we found that dislocation-accommodated grain boundary sliding (DisGBS), rather than dislocation creep, dominates the deformation of olivine under middle and deep upper mantle conditions. We used a deformation-DIA apparatus combined with synchrotron in situ x-ray observations to study the plasticity of olivine aggregates at pressures up to 6.7 GPa (that is, ~200-km depth) and at temperatures between 1273 and 1473 K, which is equivalent to the conditions in the middle region of the upper mantle. The creep strength of olivine deforming by DisGBS is apparently less sensitive to pressure because of the competing pressure-hardening effect of the activation volume and pressure-softening effect of water fugacity. The estimated viscosity of olivine controlled by DisGBS is independent of depth and ranges from 10(19.6) to 10(20.7) Pa·s throughout the asthenospheric upper mantle with a representative water content (50 to 1000 parts per million H/Si), which is consistent with geophysical viscosity profiles. Because DisGBS is a grain size-sensitive creep mechanism, the evolution of the grain size of olivine is an important process controlling the dynamics of the upper mantle.

Mechanisms of fine extinction band development in vein quartz: new insights from correlative light and electron microscopy

NASA Astrophysics Data System (ADS)

Derez, Tine; Van Der Donck, Tom; Plümper, Oliver; Muchez, Philippe; Pennock, Gill; Drury, Martyn R.; Sintubin, Manuel

2017-07-01

Fine extinction bands (FEBs) (also known as deformation lamellae) visible with polarized light microscopy in quartz consist of a range of nanostructures, inferring different formation processes. Previous transmission electron microscopy studies have shown that most FEB nanostructures in naturally deformed quartz are elongated subgrains formed by recovery of dislocation slip bands. Here we show that three types of FEB nanostructure occur in naturally deformed vein quartz from the low-grade metamorphic High-Ardenne slate belt (Belgium). Prismatic oriented FEBs are defined by bands of dislocation walls. Dauphiné twin boundaries present along the FEB boundaries probably formed after FEB formation. In an example of two sub-rhombohedral oriented FEBs, developed as two sets in one grain, the finer FEB set consists of elongated subgrains, similar to FEBs described in previous transmission electron microscopy studies. The second wider FEB set consists of bands with different dislocation density and fluid-inclusion content. The wider FEB set is interpreted as bands with different plastic strain associated with the primary growth banding of the vein quartz grain. The nanometre-scale fluid inclusions are interpreted to have formed from structurally bounded hydroxyl groups that moreover facilitated formation of the elongate subgrains. Larger fluid inclusions aligned along FEBs are explained by fluid-inclusion redistribution along dislocation cores. The prismatic FEB nanostructure and the relation between FEBs and growth bands have not been recognized before, although related structures have been reported in experimentally deformed quartz.

Dislocations and deformation microstructure in a B2-ordered Al28Co20Cr11Fe15Ni26 high-entropy alloy

NASA Astrophysics Data System (ADS)

Feuerbacher, Michael

2016-07-01

High-entropy alloys are multicomponent metallic materials currently attracting high research interest. They display a unique combination of chemical disorder and crystalline long-range order, and due to their attractive properties are promising candidates for technological application. Many high-entropy alloys possess surprisingly high strength, occasionally in combination with high ductility and low density. The mechanisms effecting these attractive mechanical properties are not understood. This study addresses the deformation mechanism of a Al28Co20Cr11Fe15Ni26 high-entropy alloy, which is a two-phase material, consisting of a B2-ordered matrix and disordered body-centred inclusions. We quantitatively analyse the microstructure and dislocations in deformed samples by transmission-electron-microscopic methods including weak-beam imaging and convergent-beam electron diffraction. We find that the deformation process in the B2 phase is dominated by heterogeneous slip of screw dislocations gliding on planes. The dislocations are perfect superdislocations of the B2 lattice and show no dissociation. This indicates that the antiphase-boundary energy in the structure is very high, inhibiting spread of the dislocation core. Along with the observation of a widely extending strain field associated to the dislocations, our results provide a possible explanation for the high strength of this high-entropy alloy as a direct consequence of its dislocation structure.

Investigations on the mechanical behavior of nanowires with twin boundaries by atomistic simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, Xia, E-mail: tianxia@lsec.cc.ac.cn

2015-03-10

Atomistic simulations are used to study the deformation behavior of twinned Cu nanowires with a <111> growth orientation under tension. Due to the existence of the twin boundaries, the strength of the twinned nanowires is higher than that of the twin-free nanowire and the yielding stress of twinned nanowires is inversely proportional to the spacings of the twin boundaries. Moreover, The ductility of the twin-free nanowire is the highest of all and it grows with the increasing spacings of the twin boundaries for twinned nanowires. Besides, we find that the twin boundaries can be served as dislocation sources as wellmore » as the free surfaces and grain boundaries.« less

A search for shocked quartz grains in the Allerød-Younger Dryas boundary layer

NASA Astrophysics Data System (ADS)

Hoesel, Annelies; Hoek, Wim Z.; Pennock, Gillian M.; Kaiser, Knut; Plümper, Oliver; Jankowski, Michal; Hamers, Maartje F.; Schlaak, Norbert; Küster, Mathias; Andronikov, Alexander V.; Drury, Martyn R.

2015-03-01

The Younger Dryas impact hypothesis suggests that multiple airbursts or extraterrestrial impacts occurring at the end of the Allerød interstadial resulted in the Younger Dryas cold period. So far, no reproducible, diagnostic evidence has, however, been reported. Quartz grains containing planar deformation features (known as shocked quartz grains), are considered a reliable indicator for the occurrence of an extraterrestrial impact when found in a geological setting. Although alleged shocked quartz grains have been reported at a possible Allerød-Younger Dryas boundary layer in Venezuela, the identification of shocked quartz in this layer is ambiguous. To test whether shocked quartz is indeed present in the proposed impact layer, we investigated the quartz fraction of multiple Allerød-Younger Dryas boundary layers from Europe and North America, where proposed impact markers have been reported. Grains were analyzed using a combination of light and electron microscopy techniques. All samples contained a variable amount of quartz grains with (sub)planar microstructures, often tectonic deformation lamellae. A total of one quartz grain containing planar deformation features was found in our samples. This shocked quartz grain comes from the Usselo palaeosol at Geldrop Aalsterhut, the Netherlands. Scanning electron microscopy cathodoluminescence imaging and transmission electron microscopy imaging, however, show that the planar deformation features in this grain are healed and thus likely to be older than the Allerød-Younger Dryas boundary. We suggest that this grain was possibly eroded from an older crater or distal ejecta layer and later redeposited in the European sandbelt. The single shocked quartz grain at this moment thus cannot be used to support the Younger Dryas impact hypothesis.

The structure of Airy's stress function in multiply connected regions

NASA Technical Reports Server (NTRS)

Grioli, Giusippe

1951-01-01

In solving two-dimensional problems using Airy's stress function for multiply connected regions, the form of the function depends on the dislocations and boundary forces present. The structure of Airy's function is shown to consist of a part expressible in terms of boundary forces and a part expressible in the manner of Poincare. Meanings of the constants occurring in Poincare's expression are discussed.

Continuum and crystal strain gradient plasticity with energetic and dissipative length scales

NASA Astrophysics Data System (ADS)

Faghihi, Danial

This work, standing as an attempt to understand and mathematically model the small scale materials thermal and mechanical responses by the aid of Materials Science fundamentals, Continuum Solid Mechanics, Misro-scale experimental observations, and Numerical methods. Since conventional continuum plasticity and heat transfer theories, based on the local thermodynamic equilibrium, do not account for the microstructural characteristics of materials, they cannot be used to adequately address the observed mechanical and thermal response of the micro-scale metallic structures. Some of these cases, which are considered in this dissertation, include the dependency of thin films strength on the width of the sample and diffusive-ballistic response of temperature in the course of heat transfer. A thermodynamic-based higher order gradient framework is developed in order to characterize the mechanical and thermal behavior of metals in small volume and on the fast transient time. The concept of the thermal activation energy, the dislocations interaction mechanisms, nonlocal energy exchange between energy carriers and phonon-electrons interactions are taken into consideration in proposing the thermodynamic potentials such as Helmholtz free energy and rate of dissipation. The same approach is also adopted to incorporate the effect of the material microstructural interface between two materials (e.g. grain boundary in crystals) into the formulation. The developed grain boundary flow rule accounts for the energy storage at the grain boundary due to the dislocation pile up as well as energy dissipation caused by the dislocation transfer through the grain boundary. Some of the abovementioned responses of small scale metallic compounds are addressed by means of the numerical implementation of the developed framework within the finite element context. In this regard, both displacement and plastic strain fields are independently discretized and the numerical implementation is performed in the finite element program ABAQUS/standard via the user element subroutine UEL. Using this numerical capability, an extensive study is conducted on the major characteristics of the proposed theories for bulk and interface such as size effect on yield and kinematic hardening, features of boundary layer formation, thermal softening and grain boundary weakening, and the effect of soft and stiff interfaces.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kenik, E.A.

X-ray microanalysis in an analytical electron microscope is a proven technique for the measurement of solute segregation in alloys. Solute segregation under equilibrium or nonequilibrium conditions can strongly influence material performance. X-ray microanalysis in an analytical electron microscope provides an alternative technique to measure grain boundary segregation, as well as segregation to other defects not accessible to Auger analysis. The utility of the technique is demonstrated by measurements of equilibrium segregation to boundaries in an antimony containing stainless steel, including the variation of segregation with boundary character and by measurements of nonequilibrium segregation to boundaries and dislocations in an ion-irradiatedmore » stainless steel.« less

Dislocations and other topological oddities

NASA Astrophysics Data System (ADS)

Pieranski, Pawel

2016-03-01

We will show that the book Dislocations by Jacques Friedel, published half a century ago, can still be recommended, in agreement with the author's intention, as a textbook ;for research students at University and for students at engineering schools as well as for research engineers;. Indeed, today dislocations are known to occur not only in solid crystals but also in many other systems discovered more recently such as colloidal crystals or liquid crystals having periodic structures. Moreover, the concept of dislocations is an excellent starting point for lectures on topological defects occurring in systems equipped with order parameters resulting from broken symmetries: disclinations in nematic or hexatic liquid crystals, dispirations in chiral smectics or disorientations in lyotropic liquid crystals. The discussion of dislocations in Blue Phases will give us an opportunity to call on mind Sir Charles Frank, friend of Jacques Friedel since his Bristol years, who called these ephemeral mesophases ;topological oddities;. Being made of networks of disclinations, Blue Phases are similar to Twist Grain Boundary (TGB) smectic phases, which are made of networks of screw dislocations and whose existence was predicted by de Gennes in 1972 on the basis of the analogy between smectics and superconductors. We will stress that the book by Jacques Friedel contains seeds of this analogy.

Effect of grain-boundary flux pinning in MgB 2 with columnar structure

NASA Astrophysics Data System (ADS)

Kim, D. H.; Hwang, T. J.; Cha, Y. J.; Seong, W. K.; Kang, W. N.

2009-10-01

We studied the flux pinning properties by grain boundaries in MgB 2 films prepared by using a hybrid physical chemical vapor deposition method on the c-axis oriented sapphire substrates. All the films we report here had the columnar grains with the growth direction perpendicular to the substrates and the grain sizes in the range of a few hundred nanometers. At very low magnetic fields, no discernable grain-boundary (GB) pinning effect was observed in all measuring temperatures, but above those fields, the effect of GB flux pinning was observed as enhanced critical current densities ( Jcs) and reduced resistances when an external magnetic field ( B) was aligned parallel to the c-axis. We interpret the B dependence of Jc in the terms of flux line lattice shear inside the columnar grains activated by dislocations of Frank-Read source while the flux lines pinned by GB act as anchors for dislocations. Magnetic field dependence of flux pinning force density for B parallel to the c-axis was reasonably explained by the above model.

Structural characterization of hard materials by transmission electron microscopy (TEM): Diamond-Silicon Carbide composites and Yttria-stabilized Zirconia

NASA Astrophysics Data System (ADS)

Park, Joon Seok

2008-10-01

Diamond-Silicon Carbide (SiC) composites are excellent heat spreaders for high performance microprocessors, owing to the unparalleled thermal conductivity of the former component. Such a combination is obtained by the infiltration of liquid silicon in a synthetic diamond compact, where a rigid SiC matrix forms by the reaction between the raw materials. As well as the outstanding thermal properties, this engineered compound also retains the extreme hardness of the artificial gem. This makes it difficult to perform structural analysis by transmission electron microscopy (TEM), for it is not possible to produce thin foils out of this solid by conventional polishing methods. For the first time, a dual-beam focused ion beam (FIB) instrument successfully allowed site-specific preparation of electron-transparent specimens by the lift-out technique. Subsequent TEM studies revealed that the highest concentration of structural defects occurs in the vicinity of the diamond-SiC interfaces, which are believed to act as the major barriers to the transport of thermal energy. Diffraction contrast analyses showed that the majority of the defects in diamond are isolated perfect screw or 60° dislocations. On the other hand, SiC grains contain partial dislocations and a variety of imperfections such as microtwins, stacking faults and planar defects that are conjectured to consist of antiphase (or inversion) boundaries. Clusters of nanocrystalline SiC were also observed at the diamond-SiC boundaries, and a specific heteroepitaxial orientation relationship was discovered for all cubic SiC that grows on diamond {111} facets. Yttria-stabilized Zirconia (YSZ) is the most common electrolyte material for solid oxide fuel cell (SOFC) applications. It is an ionic conductor in which charge transfer is achieved by the transport of oxygen ions (O 2-). Like the diamond composite above, it is hard and brittle, and difficult to make into electron transparent TEM samples. Provided an effective supply of the "fuel" (oxygen and hydrogen gas), the performance of an SOFC device is primarily limited by the Ohmic resistance of the electrolyte and the electrochemical reaction kinetics at the electrode/electrolyte interfaces. While the former constraint may be substantially diminished by reducing the electrolyte's physical dimension into nanoscale thin films, the incorporation of oxygen ions into YSZ from the cathode side remains a relatively sluggish process. In order to study how structural modifications influence the effectiveness of the oxygen transfer at the cathode/YSZ boundary, ion implantation at different energies and doses was performed on the electrolyte, prior to the deposition of platinum (Pt) electrodes. Xenon ions (Xe+) were used as the implant species, and the irradiation was done on atomic layer deposited (ALD) YSZ films and monocrystalline YSZ (001) substrates. From direct electrochemical measurements on fuel cell structures made on the ALD layers, an improvement by a factor of two was witnessed in the peak power density with relatively low implantation dose (10 13 cm-2) as compared to no irradiation. However the fuel cell properties worsened significantly with elevated dosage. Cross sectional TEM images of xenon implanted YSZ single crystals demonstrated the evidence of considerable defect accumulation (dislocation loops and extended dislocation lines) at 1015 and 1016 cm-2 doses. It is speculated that the bombardment with a relatively low concentration of xenon generates an optimum density of structural defects in the electrolyte that facilitate the incorporation or diffusion of O2- ions, whereas at higher radiation fluences the associated buildup of the imperfections or the implanted elements themselves may act as impediments to the anion transfer and conduction.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, Guozheng, E-mail: guozhengkang@home.swjtu.edu.cn; Dong, Yawei; Liu, Yujie

The uniaxial ratchetting of Ti–6Al–4V alloy with two phases (i.e., primary hexagonal close packed (HCP) α and secondary body-centered cubic (BCC) β phases) was investigated by macroscopic and microscopic experiments at room temperature. Firstly, the effects of cyclic softening/hardening feature, applied mean stress and stress amplitude on the uniaxial ratchetting of the alloy were discussed. The macroscopic investigation of Ti–6Al–4V alloy presents obvious strain-amplitude-dependent cyclic softening, as well as a three-staged evolution curve with regard to the ratchetting strain rate. The ratchetting depends greatly on the applied mean stress and stress amplitude while the ratchetting strain increases with the increasingmore » applied mean stress and stress amplitude. Then, the evolution of dislocation patterns and deformation twinning during the uniaxial ratchetting of two-phase Ti–6Al–4V alloy were observed using transmission electron microscopy (TEM). The microscopic observation shows that deformation twinning occurs in the primary α phase and its amount increases gradually during the uniaxial ratchetting. Simultaneously, the planar dislocation evolves from discrete lines to some dislocation nets and parallel lines with the increasing number of cycles. The deformation twinning in the primary α phase is one of main contributions to the uniaxial ratchetting of Ti–6Al–4V alloy, and should be considered in the construction of corresponding constitutive model. - Highlights: • A three-staged ratchetting occurs in the stress-controlled cyclic tests of Ti–6Al–4V alloy. • Dislocation patterns change from discrete lines to nets and parallel lines. • Deformation twinning occurs during the uniaxial ratchetting. • Both dislocation slipping and twinning are the causes of ratchetting.« less

Modeling of surface effects in crystalline materials within the framework of gradient crystal plasticity

NASA Astrophysics Data System (ADS)

Peng, Xiang-Long; Husser, Edgar; Huang, Gan-Yun; Bargmann, Swantje

2018-03-01

A finite-deformation gradient crystal plasticity theory is developed, which takes into account the interaction between dislocations and surfaces. The model captures both energetic and dissipative effects for surfaces penetrable by dislocations. By taking advantage of the principle of virtual power, the surface microscopic boundary equations are obtained naturally. Surface equations govern surface yielding and hardening. A thin film under shear deformation serves as a benchmark problem for validation of the proposed model. It is found that both energetic and dissipative surface effects significantly affect the plastic behavior.

Double-Higgs boson production in the high-energy limit: planar master integrals

NASA Astrophysics Data System (ADS)

Davies, Joshua; Mishima, Go; Steinhauser, Matthias; Wellmann, David

2018-03-01

We consider the virtual corrections to the process gg → HH at NLO in the high energy limit and compute the corresponding planar master integrals in an expansion for small top quark mass. We provide details on the evaluation of the boundary conditions and present analytic results expressed in terms of harmonic polylogarithms.

Rupture Dynamics Simulation for Non-Planar fault by a Curved Grid Finite Difference Method

NASA Astrophysics Data System (ADS)

Zhang, Z.; Zhu, G.; Chen, X.

2011-12-01

We first implement the non-staggered finite difference method to solve the dynamic rupture problem, with split-node, for non-planar fault. Split-node method for dynamic simulation has been used widely, because of that it's more precise to represent the fault plane than other methods, for example, thick fault, stress glut and so on. The finite difference method is also a popular numeric method to solve kinematic and dynamic problem in seismology. However, previous works focus most of theirs eyes on the staggered-grid method, because of its simplicity and computational efficiency. However this method has its own disadvantage comparing to non-staggered finite difference method at some fact for example describing the boundary condition, especially the irregular boundary, or non-planar fault. Zhang and Chen (2006) proposed the MacCormack high order non-staggered finite difference method based on curved grids to precisely solve irregular boundary problem. Based upon on this non-staggered grid method, we make success of simulating the spontaneous rupture problem. The fault plane is a kind of boundary condition, which could be irregular of course. So it's convinced that we could simulate rupture process in the case of any kind of bending fault plane. We will prove this method is valid in the case of Cartesian coordinate first. In the case of bending fault, the curvilinear grids will be used.

Quantitative prediction of solute strengthening in aluminium alloys.

PubMed

Leyson, Gerard Paul M; Curtin, William A; Hector, Louis G; Woodward, Christopher F

2010-09-01

Despite significant advances in computational materials science, a quantitative, parameter-free prediction of the mechanical properties of alloys has been difficult to achieve from first principles. Here, we present a new analytic theory that, with input from first-principles calculations, is able to predict the strengthening of aluminium by substitutional solute atoms. Solute-dislocation interaction energies in and around the dislocation core are first calculated using density functional theory and a flexible-boundary-condition method. An analytic model for the strength, or stress to move a dislocation, owing to the random field of solutes, is then presented. The theory, which has no adjustable parameters and is extendable to other metallic alloys, predicts both the energy barriers to dislocation motion and the zero-temperature flow stress, allowing for predictions of finite-temperature flow stresses. Quantitative comparisons with experimental flow stresses at temperature T=78 K are made for Al-X alloys (X=Mg, Si, Cu, Cr) and good agreement is obtained.

High-Performance and Traditional Multicrystalline Silicon: Comparing Gettering Responses and Lifetime-Limiting Defects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Castellanos, Sergio; Ekstrom, Kai E.; Autruffe, Antoine

2016-05-01

In recent years, high-performance multicrystalline silicon (HPMC-Si) has emerged as an attractive alternative to traditional ingot-based multicrystalline silicon (mc-Si), with a similar cost structure but improved cell performance. Herein, we evaluate the gettering response of traditional mc-Si and HPMC-Si. Microanalytical techniques demonstrate that HPMC-Si and mc-Si share similar lifetime-limiting defect types but have different relative concentrations and distributions. HPMC-Si shows a substantial lifetime improvement after P-gettering compared with mc-Si, chiefly because of lower area fraction of dislocation-rich clusters. In both materials, the dislocation clusters and grain boundaries were associated with relatively higher interstitial iron point-defect concentrations after diffusion, which ismore » suggestive of dissolving metal-impurity precipitates. The relatively fewer dislocation clusters in HPMC-Si are shown to exhibit similar characteristics to those found in mc-Si. Given similar governing principles, a proxy to determine relative recombination activity of dislocation clusters developed for mc-Si is successfully transferred to HPMC-Si.« less

Coplanar three-beam interference and phase edge dislocations

NASA Astrophysics Data System (ADS)

Patorski, Krzysztof; SłuŻewski, Łukasz; Trusiak, Maciej; Pokorski, Krzysztof

2016-12-01

We present a comprehensive analysis of grating three-beam interference to discover a broad range of the ratio of amplitudes A of +/-1 diffraction orders and the zero order amplitude C providing phase edge dislocations. We derive a condition A/C > 0.5 for the occurrence of phase edge dislocations in three-beam interference self-image planes. In the boundary case A/C = 0.5 singularity conditions are met in those planes (once per interference field period), but the zero amplitude condition is not accompanied by an abrupt phase change. For A/C > 0.5 two adjacent singularities in a single field period show opposite sign topological charges. The occurrence of edge dislocations for selected values of A/C was verified by processing fork fringes obtained by introducing the fourth beam in the plane perpendicular to the one containing three coplanar diffraction orders. Two fork pattern processing methods are described, 2D CWT (two-dimensional continuous wavelet transform) and 2D spatial differentiation.

Edge facet dynamics during the growth of heavily doped n-type silicon by the Czochralski-method

NASA Astrophysics Data System (ADS)

Stockmeier, L.; Kranert, C.; Raming, G.; Miller, A.; Reimann, C.; Rudolph, P.; Friedrich, J.

2018-06-01

During the growth of [0 0 1]-oriented, heavily n-type doped silicon crystals by the Czochralski (CZ) method dislocation formation occurs frequently which leads to a reduction of the crystal yield. In this publication the evolution of the solid-liquid interface and the formation of the {1 1 1} edge facets are analyzed on a microscopic scale as possible reason for dislocation formation in heavily n-type doped [0 0 1]-oriented CZ crystals. A correlation between the length of the {1 1 1} edge facets and the curvature of the interface is found. They ultimately promote supercooled areas and interrupted growth kinetics, which increase the probability for dislocation formation at the boundary between the {1 1 1} edge facets and the atomically rough interface.

Dislocations in bilayer graphene

NASA Astrophysics Data System (ADS)

Butz, Benjamin; Dolle, Christian; Niekiel, Florian; Weber, Konstantin; Waldmann, Daniel; Weber, Heiko B.; Meyer, Bernd; Spiecker, Erdmann

2014-01-01

Dislocations represent one of the most fascinating and fundamental concepts in materials science. Most importantly, dislocations are the main carriers of plastic deformation in crystalline materials. Furthermore, they can strongly affect the local electronic and optical properties of semiconductors and ionic crystals. In materials with small dimensions, they experience extensive image forces, which attract them to the surface to release strain energy. However, in layered crystals such as graphite, dislocation movement is mainly restricted to the basal plane. Thus, the dislocations cannot escape, enabling their confinement in crystals as thin as only two monolayers. To explore the nature of dislocations under such extreme boundary conditions, the material of choice is bilayer graphene, the thinnest possible quasi-two-dimensional crystal in which such linear defects can be confined. Homogeneous and robust graphene membranes derived from high-quality epitaxial graphene on silicon carbide provide an ideal platform for their investigation. Here we report the direct observation of basal-plane dislocations in freestanding bilayer graphene using transmission electron microscopy and their detailed investigation by diffraction contrast analysis and atomistic simulations. Our investigation reveals two striking size effects. First, the absence of stacking-fault energy, a unique property of bilayer graphene, leads to a characteristic dislocation pattern that corresponds to an alternating ABAC change of the stacking order. Second, our experiments in combination with atomistic simulations reveal a pronounced buckling of the bilayer graphene membrane that results directly from accommodation of strain. In fact, the buckling changes the strain state of the bilayer graphene and is of key importance for its electronic properties. Our findings will contribute to the understanding of dislocations and of their role in the structural, mechanical and electronic properties of bilayer and few-layer graphene.

Dislocations in bilayer graphene.

PubMed

Butz, Benjamin; Dolle, Christian; Niekiel, Florian; Weber, Konstantin; Waldmann, Daniel; Weber, Heiko B; Meyer, Bernd; Spiecker, Erdmann

2014-01-23

Dislocations represent one of the most fascinating and fundamental concepts in materials science. Most importantly, dislocations are the main carriers of plastic deformation in crystalline materials. Furthermore, they can strongly affect the local electronic and optical properties of semiconductors and ionic crystals. In materials with small dimensions, they experience extensive image forces, which attract them to the surface to release strain energy. However, in layered crystals such as graphite, dislocation movement is mainly restricted to the basal plane. Thus, the dislocations cannot escape, enabling their confinement in crystals as thin as only two monolayers. To explore the nature of dislocations under such extreme boundary conditions, the material of choice is bilayer graphene, the thinnest possible quasi-two-dimensional crystal in which such linear defects can be confined. Homogeneous and robust graphene membranes derived from high-quality epitaxial graphene on silicon carbide provide an ideal platform for their investigation. Here we report the direct observation of basal-plane dislocations in freestanding bilayer graphene using transmission electron microscopy and their detailed investigation by diffraction contrast analysis and atomistic simulations. Our investigation reveals two striking size effects. First, the absence of stacking-fault energy, a unique property of bilayer graphene, leads to a characteristic dislocation pattern that corresponds to an alternating AB B[Symbol: see text]AC change of the stacking order. Second, our experiments in combination with atomistic simulations reveal a pronounced buckling of the bilayer graphene membrane that results directly from accommodation of strain. In fact, the buckling changes the strain state of the bilayer graphene and is of key importance for its electronic properties. Our findings will contribute to the understanding of dislocations and of their role in the structural, mechanical and electronic properties of bilayer and few-layer graphene.

Ductile-brittle transition of thoriated chromium.

NASA Technical Reports Server (NTRS)

Wilcox, B. A.; Veigel, N. D.; Clauer, A. H.

1972-01-01

Unalloyed chromium and chromium containing approximately 3 wt % ThO2 were prepared from powder produced by a chemical vapor deposition process. When rolled to sheet and tested in tension, it was found that the thoriated material had a lower ductile-to-brittle transition temperature (DBTT) than unalloyed chromium. This ductilizing was evident both in the as-rolled condition and after the materials had been annealed for 1 hour at 1200 C. The improved ductility in thoriated chromium may be associated with several possible mechanisms: (1) particles may disperse slip, such that critical stress or strain concentrations for crack nucleation are more difficult to achieve; (2) particles may act as dislocation sources, thus providing mobile dislocations in this normally source-poor material, in a manner similar to prestraining; and (3) particles in grain boundaries may help to transmit slip across the boundaries, thus relieving stress concentrations and inhibiting crack nucleation.

Structural properties and defects of GaN crystals grown at ultra-high pressures: A molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Gao, Tinghong; Li, Yidan; Xie, Quan; Tian, Zean; Chen, Qian; Liang, Yongchao; Ren, Lei; Hu, Xuechen

2018-01-01

The growth of GaN crystals at different pressures was studied by molecular dynamics simulation employing the Stillinger-Weber potential, and their structural properties and defects were characterized using the radial distribution function, the Voronoi polyhedron index method, and a suitable visualization technology. Crystal structures formed at 0, 1, 5, 10, and 20 GPa featured an overwhelming number of <4 0 0 0> Voronoi polyhedra, whereas amorphous structures comprising numerous disordered polyhedra were produced at 50 GPa. During quenching, coherent twin boundaries were easily formed between zinc-blende and wurtzite crystal structures in GaN. Notably, point defects usually appeared at low pressure, whereas dislocations were observed at high pressure, since the simultaneous growth of two crystal grains with different crystal orientations and their boundary expansion was hindered in the latter case, resulting in the formation of a dislocation between these grains.

Additively manufactured hierarchical stainless steels with high strength and ductility.

PubMed

Wang, Y Morris; Voisin, Thomas; McKeown, Joseph T; Ye, Jianchao; Calta, Nicholas P; Li, Zan; Zeng, Zhi; Zhang, Yin; Chen, Wen; Roehling, Tien Tran; Ott, Ryan T; Santala, Melissa K; Depond, Philip J; Matthews, Manyalibo J; Hamza, Alex V; Zhu, Ting

2018-01-01

Many traditional approaches for strengthening steels typically come at the expense of useful ductility, a dilemma known as strength-ductility trade-off. New metallurgical processing might offer the possibility of overcoming this. Here we report that austenitic 316L stainless steels additively manufactured via a laser powder-bed-fusion technique exhibit a combination of yield strength and tensile ductility that surpasses that of conventional 316L steels. High strength is attributed to solidification-enabled cellular structures, low-angle grain boundaries, and dislocations formed during manufacturing, while high uniform elongation correlates to a steady and progressive work-hardening mechanism regulated by a hierarchically heterogeneous microstructure, with length scales spanning nearly six orders of magnitude. In addition, solute segregation along cellular walls and low-angle grain boundaries can enhance dislocation pinning and promote twinning. This work demonstrates the potential of additive manufacturing to create alloys with unique microstructures and high performance for structural applications.

Additively manufactured hierarchical stainless steels with high strength and ductility

NASA Astrophysics Data System (ADS)

Wang, Y. Morris; Voisin, Thomas; McKeown, Joseph T.; Ye, Jianchao; Calta, Nicholas P.; Li, Zan; Zeng, Zhi; Zhang, Yin; Chen, Wen; Roehling, Tien Tran; Ott, Ryan T.; Santala, Melissa K.; Depond, Philip J.; Matthews, Manyalibo J.; Hamza, Alex V.; Zhu, Ting

2018-01-01

Many traditional approaches for strengthening steels typically come at the expense of useful ductility, a dilemma known as strength-ductility trade-off. New metallurgical processing might offer the possibility of overcoming this. Here we report that austenitic 316L stainless steels additively manufactured via a laser powder-bed-fusion technique exhibit a combination of yield strength and tensile ductility that surpasses that of conventional 316L steels. High strength is attributed to solidification-enabled cellular structures, low-angle grain boundaries, and dislocations formed during manufacturing, while high uniform elongation correlates to a steady and progressive work-hardening mechanism regulated by a hierarchically heterogeneous microstructure, with length scales spanning nearly six orders of magnitude. In addition, solute segregation along cellular walls and low-angle grain boundaries can enhance dislocation pinning and promote twinning. This work demonstrates the potential of additive manufacturing to create alloys with unique microstructures and high performance for structural applications.

Additively manufactured hierarchical stainless steels with high strength and ductility

DOE PAGES

Wang, Y. Morris; Voisin, Thomas; McKeown, Joseph T.; ...

2017-10-30

Many traditional approaches for strengthening steels typically come at the expense of useful ductility, a dilemma known as strength–ductility trade-off. New metallurgical processing might offer the possibility of overcoming this. Here we report that austenitic 316L stainless steels additively manufactured via a laser powder-bed-fusion technique exhibit a combination of yield strength and tensile ductility that surpasses that of conventional 316L steels. High strength is attributed to solidification-enabled cellular structures, low-angle grain boundaries, and dislocations formed during manufacturing, while high uniform elongation correlates to a steady and progressive work-hardening mechanism regulated by a hierarchically heterogeneous microstructure, with length scales spanning nearlymore » six orders of magnitude. In addition, solute segregation along cellular walls and low-angle grain boundaries can enhance dislocation pinning and promote twinning. This work demonstrates the potential of additive manufacturing to create alloys with unique microstructures and high performance for structural applications.« less

Additively manufactured hierarchical stainless steels with high strength and ductility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Y. Morris; Voisin, Thomas; McKeown, Joseph T.

Many traditional approaches for strengthening steels typically come at the expense of useful ductility, a dilemma known as strength–ductility trade-off. New metallurgical processing might offer the possibility of overcoming this. Here we report that austenitic 316L stainless steels additively manufactured via a laser powder-bed-fusion technique exhibit a combination of yield strength and tensile ductility that surpasses that of conventional 316L steels. High strength is attributed to solidification-enabled cellular structures, low-angle grain boundaries, and dislocations formed during manufacturing, while high uniform elongation correlates to a steady and progressive work-hardening mechanism regulated by a hierarchically heterogeneous microstructure, with length scales spanning nearlymore » six orders of magnitude. In addition, solute segregation along cellular walls and low-angle grain boundaries can enhance dislocation pinning and promote twinning. This work demonstrates the potential of additive manufacturing to create alloys with unique microstructures and high performance for structural applications.« less

Microstructure evolution and dislocation behaviour in high chromium, fully ferritic steels strengthened by intermetallic Laves phases.

PubMed

Lopez Barrilao, Jennifer; Kuhn, Bernd; Wessel, Egbert

2018-05-01

In the present study a stainless, high strength, ferritic (non-martensitic) steel was analysed regarding microstructure and particle evolution. The preceding hot-rolling process of the steel results in the formation of sub-grain structures, which disappear over time at high temperature. Besides that the formation of particle-free zones was observed. The pronounced formation of these zones preferentially appears close to high angle grain boundaries and is considered to be responsible for long-term material failure under creep conditions. The reasons for this are lacking particle hardening and thus a concentration and accumulation of deformation in the particle free areas close to the grain boundaries. Accordingly in-depth investigations were performed by electron microscopy to analyse dislocation behaviour and its possible effect on the mechanical response of these weak areas. Copyright © 2018 Elsevier Ltd. All rights reserved.

Low-energy planar magnetic defects in BaFe2As2: Nanotwins, twins, antiphase, and domain boundaries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khan, S. N.; Alam, A.; Johnson, Duane D.

2013-01-01

In BaFe2As2, structural and magnetic planar defects begin to proliferate below the structural phase transition, affecting descriptions of magnetism and superconductivity.We study, using density-functional theory, the stability and magnetic properties of competing antiphase and domain boundaries, twins and isolated nanotwins (twin nuclei), and spin excitations proposed and/or observed. These nanoscale defects have a very low surface energy (22 210 m Jm 2), with twins favorable to the mesoscale. Defects exhibit smaller moments confined near their boundaries making a uniform-moment picture inappropriate for long-range magnetic order in real samples. Nanotwins explain features in measured pair distribution functions so should be consideredmore » when analyzing scattering data. All these defects can be weakly mobile and/or can have fluctuations that lower« less

Simulating faults and plate boundaries with a transversely isotropic plasticity model

NASA Astrophysics Data System (ADS)

Sharples, W.; Moresi, L. N.; Velic, M.; Jadamec, M. A.; May, D. A.

2016-03-01

In mantle convection simulations, dynamically evolving plate boundaries have, for the most part, been represented using an visco-plastic flow law. These systems develop fine-scale, localized, weak shear band structures which are reminiscent of faults but it is a significant challenge to resolve the large- and the emergent, small-scale-behavior. We address this issue of resolution by taking into account the observation that a rock element with embedded, planar, failure surfaces responds as a non-linear, transversely isotropic material with a weak orientation defined by the plane of the failure surface. This approach partly accounts for the large-scale behavior of fine-scale systems of shear bands which we are not in a position to resolve explicitly. We evaluate the capacity of this continuum approach to model plate boundaries, specifically in the context of subduction models where the plate boundary interface has often been represented as a planar discontinuity. We show that the inclusion of the transversely isotropic plasticity model for the plate boundary promotes asymmetric subduction from initiation. A realistic evolution of the plate boundary interface and associated stresses is crucial to understanding inter-plate coupling, convergent margin driven topography, and earthquakes.

Geometrical and topological issues in octree based automatic meshing

NASA Technical Reports Server (NTRS)

Saxena, Mukul; Perucchio, Renato

1987-01-01

Finite element meshes derived automatically from solid models through recursive spatial subdivision schemes (octrees) can be made to inherit the hierarchical structure and the spatial addressability intrinsic to the underlying grid. These two properties, together with the geometric regularity that can also be built into the mesh, make octree based meshes ideally suited for efficient analysis and self-adaptive remeshing and reanalysis. The element decomposition of the octal cells that intersect the boundary of the domain is discussed. The problem, central to octree based meshing, is solved by combining template mapping and element extraction into a procedure that utilizes both constructive solid geometry and boundary representation techniques. Boundary cells that are not intersected by the edge of the domain boundary are easily mapped to predefined element topology. Cells containing edges (and vertices) are first transformed into a planar polyhedron and then triangulated via element extractor. The modeling environments required for the derivation of planar polyhedra and for element extraction are analyzed.

Octree based automatic meshing from CSG models

NASA Technical Reports Server (NTRS)

Perucchio, Renato

1987-01-01

Finite element meshes derived automatically from solid models through recursive spatial subdivision schemes (octrees) can be made to inherit the hierarchical structure and the spatial addressability intrinsic to the underlying grid. These two properties, together with the geometric regularity that can also be built into the mesh, make octree based meshes ideally suited for efficient analysis and self-adaptive remeshing and reanalysis. The element decomposition of the octal cells that intersect the boundary of the domain is emphasized. The problem, central to octree based meshing, is solved by combining template mapping and element extraction into a procedure that utilizes both constructive solid geometry and boundary respresentation techniques. Boundary cells that are not intersected by the edge of the domain boundary are easily mapped to predefined element topology. Cells containing edges (and vertices) are first transformed into a planar polyhedron and then triangulated via element extractors. The modeling environments required for the derivation of planar polyhedra and for element extraction are analyzed.

Casimir stress in an inhomogeneous medium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Philbin, T.G.; Xiong, C.; Leonhardt, U.

2010-03-15

The Casimir effect in an inhomogeneous dielectric is investigated using Lifshitz's theory of electromagnetic vacuum energy. A permittivity function that depends continuously on one Cartesian coordinate is chosen, bounded on each side by homogeneous dielectrics. The result for the Casimir stress is infinite everywhere inside the inhomogeneous region, a divergence that does not occur for piece-wise homogeneous dielectrics with planar boundaries. A Casimir force per unit volume can be extracted from the infinite stress but it diverges on the boundaries between the inhomogeneous medium and the homogeneous dielectrics. An alternative regularization of the vacuum stress is considered that removes themore » contribution of the inhomogeneity over small distances, where macroscopic electromagnetism is invalid. The alternative regularization yields a finite Casimir stress inside the inhomogeneous region, but the stress and force per unit volume diverge on the boundaries with the homogeneous dielectrics. The case of inhomogeneous dielectrics with planar boundaries thus falls outside the current understanding of the Casimir effect.« less

Strain Amount Dependent Grain Size and Orientation Developments during Hot Compression of a Polycrystalline Nickel Based Superalloy

PubMed Central

He, Guoai; Tan, Liming; Liu, Feng; Huang, Lan; Huang, Zaiwang; Jiang, Liang

2017-01-01

Controlling grain size in polycrystalline nickel base superalloy is vital for obtaining required mechanical properties. Typically, a uniform and fine grain size is required throughout forging process to realize the superplastic deformation. Strain amount occupied a dominant position in manipulating the dynamic recrystallization (DRX) process and regulating the grain size of the alloy during hot forging. In this article, the high-throughput double cone specimen was introduced to yield wide-range strain in a single sample. Continuous variations of effective strain ranging from 0.23 to 1.65 across the whole sample were achieved after reaching a height reduction of 70%. Grain size is measured to be decreased from the edge to the center of specimen with increase of effective strain. Small misorientation tended to generate near the grain boundaries, which was manifested as piled-up dislocation in micromechanics. After the dislocation density reached a critical value, DRX progress would be initiated at higher deformation region, leading to the refinement of grain size. During this process, the transformations from low angle grain boundaries (LAGBs) to high angle grain boundaries (HAGBs) and from subgrains to DRX grains are found to occur. After the accomplishment of DRX progress, the neonatal grains are presented as having similar orientation inside the grain boundary. PMID:28772514

Effect of irradiation on mechanical properties of symmetrical grain boundaries investigated by atomic simulations

NASA Astrophysics Data System (ADS)

Wang, X. Y.; Gao, N.; Setyawan, W.; Xu, B.; Liu, W.; Wang, Z. G.

2017-08-01

Tensile response of irradiated symmetric grain boundaries to the externally applied strain has been studied using atomic simulation methods. The absorption of irradiation induced defects by grain boundaries has been confirmed to degrade the mechanical properties of grain boundaries through the change of its undertaken deformation mechanism. Atomic rearrangement, the formations of a stress accumulation region and vacancy-rich zone and the nucleation and movement of dislocations under stress effect have been observed after the displacement cascades in grain boundaries, which are considered as main reasons to induce above degradation. These results suggest the necessity of considering both trapping efficiency to defects and the mechanical property change of irradiated grain boundaries for further development of radiation resistant materials.

In situ atomic scale mechanical microscopy discovering the atomistic mechanisms of plasticity in nano-single crystals and grain rotation in polycrystalline metals.

PubMed

Han, Xiaodong; Wang, Lihua; Yue, Yonghai; Zhang, Ze

2015-04-01

In this review, we briefly introduce our in situ atomic-scale mechanical experimental technique (ASMET) for transmission electron microscopy (TEM), which can observe the atomic-scale deformation dynamics of materials. This in situ mechanical testing technique allows the deformation of TEM samples through a simultaneous double-tilt function, making atomic-scale mechanical microscopy feasible. This methodology is generally applicable to thin films, nanowires (NWs), tubes and regular TEM samples to allow investigation of the dynamics of mechanically stressed samples at the atomic scale. We show several examples of this technique applied to Pt and Cu single/polycrystalline specimens. The in situ atomic-scale observation revealed that when the feature size of these materials approaches the nano-scale, they often exhibit "unusual" deformation behaviours compared to their bulk counterparts. For example, in Cu single-crystalline NWs, the elastic-plastic transition is size-dependent. An ultra-large elastic strain of 7.2%, which approaches the theoretical elasticity limit, can be achieved as the diameter of the NWs decreases to ∼6 nm. The crossover plasticity transition from full dislocations to partial dislocations and twins was also discovered as the diameter of the single-crystalline Cu NWs decreased. For Pt nanocrystals (NC), the long-standing uncertainties of atomic-scale plastic deformation mechanisms in NC materials (grain size G less than 15 nm) were clarified. For larger grains with G<∼10 nm, we frequently observed movements and interactions of cross-grain full dislocations. For G between 6 and 10 nm, stacking faults resulting from partial dislocations become more frequent. For G<∼6 nm, the plasticity mechanism transforms from a mode of cross-grain dislocation to a collective grain rotation mechanism. This grain rotation process is mediated by grain boundary (GB) dislocations with the assistance of GB diffusion and shuffling. These in situ atomic-scale images provide a direct demonstration that grain rotation, through the evolution of the misorientation angle between neighbouring grains, can be quantitatively assessed by the dislocation content within the grain boundaries. In combination with the revolutionary Cs-corrected sub-angstrom imaging technologies developed by Urban et al., the opportunities for experimental mechanics at the atomic scale are emerging. Copyright © 2014 The Authors. Published by Elsevier B.V. All rights reserved.

TEM and SEM (EBIC) investigations of silicon bicrystals

NASA Technical Reports Server (NTRS)

Gleichmann, R.; Ast, D. G.

1983-01-01

The electrical and structural properties of low and medium angle tilt grain boundaries in silicon bicrystals were studied in order to obtain insight into the mechanisms determining the recombination activity. The electrical behavior of these grain boundaries was studied with the EBIC technique. Schottky barriers rather than p-n junctions were used to avoid annealing induced changes of the structure and impurity content of the as-grown crystals. Transmission electron spectroscopy reveals that the 20 deg boundary is straight, homogeneous, and free of extrinsic dislocations. It is concluded that, in the samples studied, the electrical effect of grain boundaries appears to be independent of the boundary misorientation. The dominant influence appears to be impurity segregation effects to the boundary. Cleaner bicrystals are required to study intrinsic differences in the electrical activity of the two boundaries.

Nonlocal elasticity tensors in dislocation and disclination cores

DOE PAGES

Taupin, V.; Gbemou, K.; Fressengeas, C.; ...

2017-01-07

We introduced nonlocal elastic constitutive laws for crystals containing defects such as dislocations and disclinations. Additionally, the pointwise elastic moduli tensors adequately reflect the elastic response of defect-free regions by relating stresses to strains and couple-stresses to curvatures, elastic cross-moduli tensors relating strains to couple-stresses and curvatures to stresses within convolution integrals are derived from a nonlocal analysis of strains and curvatures in the defects cores. Sufficient conditions are derived for positive-definiteness of the resulting free energy, and stability of elastic solutions is ensured. The elastic stress/couple stress fields associated with prescribed dislocation/disclination density distributions and solving the momentum andmore » moment of momentum balance equations in periodic media are determined by using a Fast Fourier Transform spectral method. Here, the convoluted cross-moduli bring the following results: (i) Nonlocal stresses and couple stresses oppose their local counterparts in the defects core regions, playing the role of restoring forces and possibly ensuring spatio-temporal stability of the simulated defects, (ii) The couple stress fields are strongly affected by nonlocality. Such effects favor the stability of the simulated grain boundaries and allow investigating their elastic interactions with extrinsic defects, (iii) Driving forces inducing grain growth or refinement derive from the self-stress and couple stress fields of grain boundaries in nanocrystalline configurations.« less

Formation of hexagonal and cubic ice during low-temperature growth

PubMed Central

Thürmer, Konrad; Nie, Shu

2013-01-01

From our daily life we are familiar with hexagonal ice, but at very low temperature ice can exist in a different structure––that of cubic ice. Seeking to unravel the enigmatic relationship between these two low-pressure phases, we examined their formation on a Pt(111) substrate at low temperatures with scanning tunneling microscopy and atomic force microscopy. After completion of the one-molecule-thick wetting layer, 3D clusters of hexagonal ice grow via layer nucleation. The coalescence of these clusters creates a rich scenario of domain-boundary and screw-dislocation formation. We discovered that during subsequent growth, domain boundaries are replaced by growth spirals around screw dislocations, and that the nature of these spirals determines whether ice adopts the cubic or the hexagonal structure. Initially, most of these spirals are single, i.e., they host a screw dislocation with a Burgers vector connecting neighboring molecular planes, and produce cubic ice. Films thicker than ∼20 nm, however, are dominated by double spirals. Their abundance is surprising because they require a Burgers vector spanning two molecular-layer spacings, distorting the crystal lattice to a larger extent. We propose that these double spirals grow at the expense of the initially more common single spirals for an energetic reason: they produce hexagonal ice. PMID:23818592

Two Stages of Impact Fracture of Polycrystalline ZnS and ZnSe Compounds

NASA Astrophysics Data System (ADS)

Shcherbakov, I. P.; Dunaev, A. A.; Chmel', A. E.

2018-04-01

Mechanoluminescence (ML) in ductile solids is caused by the motion of charged dislocations in the deformable material. Interatomic bond ruptures followed by electronic structure reconfiguration are the main source of ML in brittle bodies. We studied ML in ceramics composed of mixed ionic/covalent ZnS and ZnSe compounds, which are generated during impact loading higher than the limit deformation. Depending on synthesis method and thermal treatment, the resulting ceramics had different size and geometry of grains and intergrain boundary structure, which presumably may have a significant effect on the dislocation glide. In both materials, the time sweeps of ML pulses have two well-resolved peaks. The position of the peaks along the time axis is substantially dependent on the size of ceramic-forming grains and, to a smaller extent, on the barrier properties of intergrain boundaries. The first peak is associated with plastic deformation preceding disintegration of the crystal structure. The second peak emerges upon crack nucleation as interatomic bonds are ruptured and the material is undergoing local deformation in tips of propagating cracks. The distributions of ML pulse amplitudes (the dependences between the number of pulses and their amplitude) calculated for both peaks individually follow the power law, which demonstrates that the electronic processes having different excitation mechanisms (dislocation motion vs bond rupture) are correlated.

On the tungsten single crystal coatings achieved by chemical vapor transportation deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, J.Q.; Shen, Y.B.; Yao, S.Y.

2016-12-15

The tungsten single crystal has many excellent properties, namely a high melting point, high anti-creeping strength. Chemical vapor transportation deposition (CVTD) is a possible approach to achieve large-sized W single crystals for high-temperature application such as the cathode of a thermionic energy converter. In this work, CVTD W coatings were deposited on the monocrystalline molybdenum substrate (a tube with < 111 > axial crystalline orientation) using WCl{sub 6} as a transport medium. The microstructures of the coatings were investigated by a scanning electron microscope (SEM) and electron backscatter diffraction (EBSD). The as-deposited coatings are hexagonal prisms—rough surfaces perpendicular to with alternating hill-like bulges and pits at the side edges of the prisms, and flat surfaces perpendicular to < 112 > with arc-shaped terraces at the side faces. This can be explained by two-dimensional nucleation -mediated lateral growth model. Some parts of the coatings contain hillocks of an exotic morphology (noted as “abnormal growth”). The authors hypothesize that the abnormal growth is likely caused by the defects of the Mo substrate, which facilitate W nucleation sites, cause orientation difference, and may even form boundaries in the coatings. A dislocation density of 10{sup 6} to 10{sup 7} (counts/cm{sup 2}) was revealed by an etch-pit method and synchrotron X-ray diffraction. As the depositing temperature rises, the dislocation density decreases, and no sub-boundaries are found on samples deposited over 1300 °C, as a result of atom diffusion and dislocation climbing. - Highlights: •The varied growth rate causes the different morphologies of different planes. •The W coating is a single crystal when only single hillocks appear. •The (110) plane tends to have the lowest dislocation density. •The dislocation density tends to decrease as the temperature increases.« less

Three-dimensional imaging of dislocation dynamics during the hydriding phase transformation

DOE PAGES

Ulvestad, A.; Welland, M. J.; Cha, W.; ...

2017-01-16

Crystallographic imperfections can significantly alter material properties and responses to external stimuli, including solute induced phase transformations and crystal growth and dissolution . Despite recent progress in imaging defects using both electron and x-ray techniques, in situ three-dimensional imaging studies of defect dynamics, necessary to understand and engineer nanoscale processes, remains challenging. Here, we report in situ three-dimensional imaging of defect dynamics during the hydriding phase transformation of individual palladium nanocrystals by Bragg Coherent Diffractive Imaging (BCDI) . During constant pressure experiments, we observed that the phase transformation begins after the nucleation of dislocations in large (300 nm) particles. Themore » 3D dislocation network shows that dislocations are close to the phase boundary. The 3D phase morphology resolved by BCDI suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than the core-shell model commonly assumed. We substantiate this conclusion using 3D phase field modeling and demonstrate how phase morphology affects the critical size for dislocation nucleation. We determine the size dependence of the transformation pressure for large (150-300 nm) palladium nanocrystals using variable pressure experiments. Our results reveal a pathway for solute induced structural phase transformations in nanocrystals and demonstrate BCDI as a novel method for understanding dislocation dynamics in phase transforming systems at the nanoscale.« less

Coupled DDD-FEM modeling on the mechanical behavior of microlayered metallic multilayer film at elevated temperature

NASA Astrophysics Data System (ADS)

Huang, Minsheng; Li, Zhenhuan

2015-12-01

To investigate the mechanical behavior of the microlayered metallic thin films (MMMFs) at elevated temperature, an enhanced discrete-continuous model (DCM), which couples rather than superposes the two-dimensional climb/glide-enabled discrete dislocation dynamics (2D-DDD) with the linearly elastic finite element method (FEM), is developed in this study. In the present coupling scheme, two especial treatments are made. One is to solve how the plastic strain captured by the DDD module is transferred properly to the FEM module as an eigen-strain; the other is to answer how the stress field computationally obtained by the FEM module is transferred accurately to the DDD module to drive those discrete dislocations moving correctly. With these two especial treatments, the interactions between adjacent dislocations and between dislocation pile-ups and inter-phase boundaries (IBs), which are crucial to the strengthening effect in MMMFs, are carefully taken into account. After verified by comparing the computationally predicted results with the theoretical solutions for a dislocation residing in a homogeneous material and nearby a bi-material interface, this 2D-DDD/FEM coupling scheme is used to model the tensile mechanical behaviors of MMMFs at elevated temperature. The strengthening mechanism of MMMFs and the layer thickness effect are studied in detail, with special attentions to the influence of dislocation climb on them.

White beam analysis of coupling between precipitation and plasticdeformation during electromigration in a passivated Al(0.5wt. percent Cu)interconnect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barabash, R.I.; Ice, G.E.; Tamura, N.

2005-09-01

The scaling of device dimensions with a simultaneous increase in functional density imposes a challenge to materials technology and reliability of interconnects. White beam X-ray microdiffraction is particularly well suited for the in situ study of electromigration. M.A. Krivoglaz theory was applied for the interpretation of white beam diffraction. The technique was used to probe microstructure in interconnects and has recently been able to monitor the onset of plastic deformation induced by mass transport during electromigration in Al(Cu) lines even before any macroscopic damage became visible. In the present paper, we demonstrate that the evolution of the dislocation structure duringmore » electromigration is highly inhomogeneous and results in the formation of unpaired randomly distributed geometrically necessary dislocations as well as geometrically necessary dislocation boundaries. When almost all unpaired dislocations and dislocation walls with the density n+ are parallel (as in the case of Al-based interconnects), the anisotropy in the scattering properties of the material becomes important, and the electrical properties of the interconnect depend strongly on the direction of the electric current relative to the orientation of the dislocation network. A coupling between the dissolution, growth and reprecipitation of Al2Cu precipitates and the electromigration-induced plastic deformation of grains in interconnects is observed.« less

Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS

NASA Astrophysics Data System (ADS)

Pavia, F.; Curtin, W. A.

2015-07-01

Deformation and fracture processes in engineering materials often require simultaneous descriptions over a range of length and time scales, with each scale using a different computational technique. Here we present a high-performance parallel 3D computing framework for executing large multiscale studies that couple an atomic domain, modeled using molecular dynamics and a continuum domain, modeled using explicit finite elements. We use the robust Coupled Atomistic/Discrete-Dislocation (CADD) displacement-coupling method, but without the transfer of dislocations between atoms and continuum. The main purpose of the work is to provide a multiscale implementation within an existing large-scale parallel molecular dynamics code (LAMMPS) that enables use of all the tools associated with this popular open-source code, while extending CADD-type coupling to 3D. Validation of the implementation includes the demonstration of (i) stability in finite-temperature dynamics using Langevin dynamics, (ii) elimination of wave reflections due to large dynamic events occurring in the MD region and (iii) the absence of spurious forces acting on dislocations due to the MD/FE coupling, for dislocations further than 10 Å from the coupling boundary. A first non-trivial example application of dislocation glide and bowing around obstacles is shown, for dislocation lengths of ∼50 nm using fewer than 1 000 000 atoms but reproducing results of extremely large atomistic simulations at much lower computational cost.

Eigenvalue sensitivity analysis of planar frames with variable joint and support locations

NASA Technical Reports Server (NTRS)

Chuang, Ching H.; Hou, Gene J. W.

1991-01-01

Two sensitivity equations are derived in this study based upon the continuum approach for eigenvalue sensitivity analysis of planar frame structures with variable joint and support locations. A variational form of an eigenvalue equation is first derived in which all of the quantities are expressed in the local coordinate system attached to each member. Material derivative of this variational equation is then sought to account for changes in member's length and orientation resulting form the perturbation of joint and support locations. Finally, eigenvalue sensitivity equations are formulated in either domain quantities (by the domain method) or boundary quantities (by the boundary method). It is concluded that the sensitivity equation derived by the boundary method is more efficient in computation but less accurate than that of the domain method. Nevertheless, both of them in terms of computational efficiency are superior to the conventional direct differentiation method and the finite difference method.

A finite element-boundary integral method for conformal antenna arrays on a circular cylinder

NASA Technical Reports Server (NTRS)

Kempel, Leo C.; Volakis, John L.; Woo, Alex C.; Yu, C. Long

1992-01-01

Conformal antenna arrays offer many cost and weight advantages over conventional antenna systems. In the past, antenna designers have had to resort to expensive measurements in order to develop a conformal array design. This is due to the lack of rigorous mathematical models for conformal antenna arrays, and as a result the design of conformal arrays is primarily based on planar antenna design concepts. Recently, we have found the finite element-boundary integral method to be very successful in modeling large planar arrays of arbitrary composition in a metallic plane. Herewith we shall extend this formulation for conformal arrays on large metallic cylinders. In this we develop the mathematical formulation. In particular we discuss the finite element equations, the shape elements, and the boundary integral evaluation, and it is shown how this formulation can be applied with minimal computation and memory requirements. The implementation shall be discussed in a later report.

A finite element-boundary integral method for conformal antenna arrays on a circular cylinder

NASA Technical Reports Server (NTRS)

Kempel, Leo C.; Volakis, John L.

1992-01-01

Conformal antenna arrays offer many cost and weight advantages over conventional antenna systems. In the past, antenna designers have had to resort to expensive measurements in order to develop a conformal array design. This was due to the lack of rigorous mathematical models for conformal antenna arrays. As a result, the design of conformal arrays was primarily based on planar antenna design concepts. Recently, we have found the finite element-boundary integral method to be very successful in modeling large planar arrays of arbitrary composition in a metallic plane. We are extending this formulation to conformal arrays on large metallic cylinders. In doing so, we will develop a mathematical formulation. In particular, we discuss the finite element equations, the shape elements, and the boundary integral evaluation. It is shown how this formulation can be applied with minimal computation and memory requirements.

Mechanisms of submicron inclusion re-equilibration during host mineral deformation

NASA Astrophysics Data System (ADS)

Griffiths, Thomas; Habler, Gerlinde; Abart, Rainer; Rhede, Dieter; Wirth, Richard

2014-05-01

Both brittle and ductile deformation can facilitate re-equilibration of mineral inclusions. The presence of inclusions also influences stress and strain distribution in the host. The processes governing feedbacks between brittle deformation, ductile deformation, and inclusion re-equilibration have been studied using unique microstructures in Permian meta-pegmatite garnets from the Koralpe, Eastern Alps, Austria. Sampled almandine-spessartine garnets contain highly abundant submicron-sized inclusions, which originated during or subsequent to magmatic garnet growth. The Permian magmatic assemblages were affected by eclogite facies metamorphism during the Cretaceous tectono-metamorphic event. The meta-pegmatite garnet deformed crystal-plastically at this metamorphic stage (Bestmann et al. 2008) and the host-inclusion system was affected by partial recrystallization. Trails of coarser inclusions (1-10µm diameter) crosscut the magmatic submicron inclusion density zoning in the garnet, defining curviplanar geometrical surfaces in 3D. In 10-40µm broad 'bleaching zones' flanking inclusion trails, the original ≤1µm sized inclusions are not seen in the optical microscope or SEM, however inclusions <100nm are still abundant in TEM foils from these areas. From their microstructural characteristics it is inferred that the trails formed at sites of healed brittle cracks. FEG-microprobe data showed that inclusion-trails and associated bleaching zones can be formed isochemically, although some trails showed non-isochemical coarsening. In both cases no change in garnet major element composition was observed. EBSD mapping revealed two phenomena that were investigated by cutting targeted TEM foils. Firstly, bleaching zones are associated with systematic very low angle (ca. 0.5°) garnet lattice orientation changes along discrete boundaries. TEM foils transecting such a boundary show a lower concentration of dislocations than expected for the lattice rotation inferred from EBSD data, and no subgrain boundaries. Secondly, garnet lattice rotation of up to 10° around rational garnet crystal axes is observed in connection with some already coarsened inclusions. Strain concentrations are widespread in some trails, but rare in others. A TEM foil transecting a garnet domain with concentrated lattice rotation in association with inclusions reveals well developed polygonal subgrain walls with few free dislocations. Where dislocation density is greatest, almost no <100nm inclusions are observed, whereas these are more abundant in unstrained garnet domains despite the foil being located entirely within the optically visible bleaching zone. Chlorite inclusions and formation of etch pits at dislocations at the garnet-chlorite interface demonstrate the presence of fluid along subgrain boundaries during this second bleaching process. In summary, brittle deformation in these garnets led to enhanced transport and inclusion re-equilibration by coarsening, forming inclusion trails. The precise mechanism allowing enhanced transport is still to be determined and may have involved fluid supply with or without pipe diffusion along introduced dislocations. Later ductile deformation via dislocations, concentrated at already coarsened inclusions and enhanced by fluid availability, further affected the nanoinclusion population. The inclusion trail microstructure records complex small-scale interaction between deformation and reaction, shedding light on the mechanisms by which re-equilibration and strain localisation can influence each other in deforming host-inclusion systems. Bestmann et al. (2008) Journal of Structural Geology 30: 777-790

Transition of planar Couette flow at infinite Reynolds numbers.

PubMed

Itano, Tomoaki; Akinaga, Takeshi; Generalis, Sotos C; Sugihara-Seki, Masako

2013-11-01

An outline of the state space of planar Couette flow at high Reynolds numbers (Re<10^{5}) is investigated via a variety of efficient numerical techniques. It is verified from nonlinear analysis that the lower branch of the hairpin vortex state (HVS) asymptotically approaches the primary (laminar) state with increasing Re. It is also predicted that the lower branch of the HVS at high Re belongs to the stability boundary that initiates a transition to turbulence, and that one of the unstable manifolds of the lower branch of HVS lies on the boundary. These facts suggest HVS may provide a criterion to estimate a minimum perturbation arising transition to turbulent states at the infinite Re limit.

Mineralogic evidence for an impact event at the cretaceous-tertiary boundary

USGS Publications Warehouse

Bohor, B.F.; Foord, E.E.; Modreski, P.J.; Triplehorn, Don M.

1984-01-01

A thin claystone layer found in nonmarine rocks at the palynological Cretaceous-Tertiary boundary in eastern Montana contains an anomalously high value of iridium. The nonclay fraction is mostly quartz with minor feldspar, and some of these grains display planar features. These planar features are related to specific crystallographic directions in the quartz lattice. The shocked quartz grains also exhibit asterism and have lowered refractive indices. All these mineralogical features are characteristic of shock metamorphism and are compelling evidence that the shocked grains are the product of a high velocity impact between a large extraterrestrial body and the earth. The shocked minerals represent silicic target material injected into the stratosphere by the impact of the projectile.

Planar dynamics of a uniform beam with rigid bodies affixed to the ends

NASA Technical Reports Server (NTRS)

Storch, J.; Gates, S.

1983-01-01

The planar dynamics of a uniform elastic beam subject to a variety of geometric and natural boundary conditions and external excitations were analyzed. The beams are inextensible and capable of small transverse bending deformations only. Classical beam vibration eigenvalue problems for a cantilever with tip mass, a cantilever with tip body and an unconstrained beam with rigid bodies at each are examined. The characteristic equations, eigenfunctions and orthogonality relations for each are derived. The forced vibration of a cantilever with tip body subject to base acceleration is analyzed. The exact solution of the governing nonhomogeneous partial differential equation with time dependent boundary conditions is presented and compared with a Rayleigh-Ritz approximate solution. The arbitrary planar motion of an elastic beam with rigid bodies at the ends is addressed. Equations of motion are derived for two modal expansions of the beam deflection. The motion equations are cast in a first order form suitable for numerical integration. Selected FORTRAN programs are provided.

Stacking fault-mediated ultrastrong nanocrystalline Ti thin films

NASA Astrophysics Data System (ADS)

Wu, K.; Zhang, J. Y.; Li, G.; Wang, Y. Q.; Cui, J. C.; Liu, G.; Sun, J.

2017-11-01

In this work, we prepared nanocrystalline (NC) Ti thin films with abundant stacking faults (SFs), which were created via partial dislocations emitted from grain boundaries and which were insensitive to grain sizes. By employing the nanoindentation test, we investigated the effects of SFs and grain sizes on the strength of NC Ti films at room temperature. The high density of SFs significantly strengthens NC Ti films, via dislocation-SF interactions associated with the reported highest Hall-Petch slope of ˜20 GPa nm1/2, to an ultrahigh strength of ˜4.4 GPa, approaching ˜50% of its ideal strength.

An acoustic emission study of plastic deformation in polycrystalline aluminium

NASA Technical Reports Server (NTRS)

Bill, R. C.; Frederick, J. R.; Felbeck, D. K.

1979-01-01

Acoustic emission experiments were performed on polycrystalline and single crystal 99.99% aluminum while undergoing tensile deformation. It was found that acoustic emission counts as a function of grain size showed a maximum value at a particular grain size. Furthermore, the slip area associated with this particular grain size corresponded to the threshold level of detectability of single dislocation slip events. The rate of decline in acoustic emission activity as grain size is increased beyond the peak value suggests that grain boundary associated dislocation sources are giving rise to the bulk of the detected acoustic emissions.

The impact of water on dislocation content and slip system activity in olivine constrained by HR-EBSD and visco-plastic self-consistent simulations

NASA Astrophysics Data System (ADS)

Wallis, D.; Hansen, L. N.; Tasaka, M.; Kumamoto, K. M.; Lloyd, G. E.; Parsons, A. J.; Kohlstedt, D. L.; Wilkinson, A. J.

2016-12-01

Changes in concentration of H+ ions in olivine have impacts on its rheological behaviour and therefore on tectonic processes involving mantle deformation. Deformation experiments on aggregates of wet olivine exhibit different evolution of crystal preferred orientations (CPO) and substructure from experiments on dry olivine, suggesting that elevated H+ concentrations impact activity of dislocation slip-systems. We use high angular-resolution electron backscatter diffraction (HR-EBSD) to map densities of different types of geometrically necessary dislocations (GND) in polycrystalline olivine deformed experimentally under wet and dry conditions and also in nature. HR-EBSD provides unprecedented angular resolution, resolving misorientations < 0.01°. We also employ visco-plastic self-consistent (VPSC) simulations to investigate changes in slip-system activity. HR-EBSD maps from experimental samples demonstrate that olivine deformed under hydrous conditions contains higher proportions of (001)[100] and (100)[001] edge dislocations than olivine deformed under anhydrous conditions. Furthermore, maps of wet olivine exhibit more polygonal subgrain boundaries indicative of enhanced recovery by dislocation climb. VPSC simulations with low critical resolved shear stresses for the (001)[100] and (100)[001] slip systems reproduce an unusual CPO with bimodal maxima of both [100] and [001] observed in wet olivine aggregates. Analysis of a mylonitic lherzolite xenolith from Lesotho reveals the same unusual CPO and similar proportions of dislocation types to `wet' experimental samples, supporting the applicability of these findings to natural deformation conditions. These results support suggestions that H+ impacts the flow properties of olivine by altering dislocation activity and climb, while also providing full quantification of GND content. In particular, the relative proportions of dislocation types may provide a basis for identifying olivine deformed under wet and dry conditions.

Nanoscale size dependence parameters on lattice thermal conductivity of Wurtzite GaN nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mamand, S.M., E-mail: soran.mamand@univsul.net; Omar, M.S.; Muhammad, A.J.

2012-05-15

Graphical abstract: Temperature dependence of calculated lattice thermal conductivity of Wurtzite GaN nanowires. Highlights: Black-Right-Pointing-Pointer A modified Callaway model is used to calculate lattice thermal conductivity of Wurtzite GaN nanowires. Black-Right-Pointing-Pointer A direct method is used to calculate phonon group velocity for these nanowires. Black-Right-Pointing-Pointer 3-Gruneisen parameter, surface roughness, and dislocations are successfully investigated. Black-Right-Pointing-Pointer Dislocation densities are decreases with the decrease of wires diameter. -- Abstract: A detailed calculation of lattice thermal conductivity of freestanding Wurtzite GaN nanowires with diameter ranging from 97 to 160 nm in the temperature range 2-300 K, was performed using a modified Callaway model.more » Both longitudinal and transverse modes are taken into account explicitly in the model. A method is used to calculate the Debye and phonon group velocities for different nanowire diameters from their related melting points. Effect of Gruneisen parameter, surface roughness, and dislocations as structure dependent parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the experimentally measured curves. It was observed that Gruneisen parameter will decrease with decreasing nanowire diameters. Scattering of phonons is assumed to be by nanowire boundaries, imperfections, dislocations, electrons, and other phonons via both normal and Umklapp processes. Phonon confinement and size effects as well as the role of dislocation in limiting thermal conductivity are investigated. At high temperatures and for dislocation densities greater than 10{sup 14} m{sup -2} the lattice thermal conductivity would be limited by dislocation density, but for dislocation densities less than 10{sup 14} m{sup -2}, lattice thermal conductivity would be independent of that.« less

Understanding luminescence properties of grain boundaries in GaN thin films and their atomistic origin

NASA Astrophysics Data System (ADS)

Yoo, Hyobin; Yoon, Sangmoon; Chung, Kunook; Kang, Seoung-Hun; Kwon, Young-Kyun; Yi, Gyu-Chul; Kim, Miyoung

2018-03-01

We report our findings on the optical properties of grain boundaries in GaN films grown on graphene layers and discuss their atomistic origin. We combine electron backscatter diffraction with cathodoluminescence to directly correlate the structural defects with their optical properties, enabling the high-precision local luminescence measurement of the grain boundaries in GaN films. To further understand the atomistic origin of the luminescence properties, we carefully probed atomic core structures of the grain boundaries by exploiting aberration-corrected scanning transmission electron microscopy. The atomic core structures of grain boundaries show different ordering behaviors compared with those observed previously in threading dislocations. Energetics of the grain boundary core structures and their correlation with electronic structures were studied by first principles calculation.

Grain-boundary free energy in an assembly of elastic disks.

PubMed

Lusk, Mark T; Beale, Paul D

2004-02-01

Grain-boundary free energy is estimated as a function of misoriention for symmetric tilt boundaries in an assembly of nearly hard disks. Fluctuating cell theory is used to accomplish this since the most common techniques for calculating interfacial free energy cannot be applied to such assemblies. The results are analogous to those obtained using a Leonard-Jones potential, but in this case the interfacial energy is dominated by an entropic contribution. Disk assemblies colorized with free and specific volume elucidate differences between these two characteristics of boundary structure. Profiles are also provided of the Helmholtz and Gibbs free energies as a function of distance from the grain boundaries. Low angle grain boundaries are shown to follow the classical relationship between dislocation orientation/spacing and misorientation angle.

Effect of irradiation on mechanical properties of symmetrical grain boundaries investigated by atomic simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, X. Y.; Gao, N.; Setyawan, W.

Tensile response of irradiated symmetric grain boundaries to externally applied strain has been studied using atomic simulation methods. The absorption of irradiation induced defects by grain boundaries has been confirmed to degrade the mechanical properties of grain boundaries through the change of its under- taken deformation mechanism. Atomic rearrangement, the formations of a stress accumulation region and vacancy-rich zone and the nucleation and movement of dislocations under stress effect have been observed after the displacement cascades in grain boundaries, which are considered as main reasons to induce above degradation. These results suggest the necessity of considering both trap- ping efficiencymore » to defects and the mechanical property change of irradiated grain boundaries for further development of radiation resistant materials.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Y. B.; Budai, J. D.; Tischler, J. Z.

How boundaries surrounding recrystallization grains migrate through the 3D network of dislocation boundaries in deformed crystalline materials is unknown and critical for the resulting recrystallized crystalline materials. Furthermore, by using X-ray Laue diffraction microscopy, we show for the first time the migration pattern of a typical recrystallization boundary through a well-characterized deformation matrix. The data provide a unique possibility to investigate effects of both boundary misorientation and plane normal on the migration, information which cannot be accessed with any other techniques. Our results show that neither of these two parameters can explain the observed migration behavior. Instead we suggest thatmore » the subdivision of the deformed microstructure ahead of the boundary plays the dominant role. Our experimental observations challenge the assumptions of existing recrystallization theories, and set the stage for determination of mobilities of recrystallization boundaries.« less

Field theory and diffusion creep predictions in polycrystalline aggregates

NASA Astrophysics Data System (ADS)

Villani, A.; Busso, E. P.; Forest, S.

2015-07-01

In polycrystals, stress-driven vacancy diffusion at high homologous temperatures leads to inelastic deformation. In this work, a novel continuum mechanics framework is proposed to describe the strain fields resulting from such a diffusion-driven process in a polycrystalline aggregate where grains and grain boundaries are explicitly considered. The choice of an anisotropic eigenstrain in the grain boundary region provides the driving force for the diffusive creep processes. The corresponding inelastic strain rate is shown to be related to the gradient of the vacancy flux. Dislocation driven deformation is then introduced as an additional mechanism, through standard crystal plasticity constitutive equations. The fully coupled diffusion-mechanical model is implemented into the finite element method and then used to describe the biaxial creep behaviour of FCC polycrystalline aggregates. The corresponding results revealed for the first time that such a coupled diffusion-stress approach, involving the gradient of the vacancy flux, can accurately predict the well-known macroscopic strain rate dependency on stress and grain size in the diffusion creep regime. They also predict strongly heterogeneous viscoplastic strain fields, especially close to grain boundaries triple junctions. Finally, a smooth transition from Herring and Coble to dislocation creep behaviour is predicted and compared to experimental results for copper.

Hydrogen-enhanced-plasticity mediated decohesion for hydrogen-induced intergranular and ``quasi-cleavage'' fracture of lath martensitic steels

NASA Astrophysics Data System (ADS)

Nagao, Akihide; Dadfarnia, Mohsen; Somerday, Brian P.; Sofronis, Petros; Ritchie, Robert O.

2018-03-01

Hydrogen embrittlement of lath martenistic steels is characterized by intergranular and "quasi-cleavage" transgranular fracture. Recent transmission electron microscopy (TEM) analyses (Nagao et al., 2012a, 2014a, 2014b, 2014c) of samples lifted from beneath fracture surfaces through focused ion beam machining (FIB) revealed a failure mechanism that can be termed hydrogen-enhanced-plasticity mediated decohesion. Fracture occurs by the synergistic action of the hydrogen-enhanced localized plasticity and decohesion. In particular, intergranular cracking takes place by dislocation pile-ups impinging on prior austenite grain boundaries and "quasi-cleavage" is the case when dislocation pile-ups impinge on block boundaries. These high-angle boundaries, which have already weakened by the presence of hydrogen, debond by the pile-up stresses. The micromechanical model of Novak et al. (2010) is used to quantitatively describe and predict the hydrogen-induced failure of these steels. The model predictions verify that introduction of nanosized (Ti,Mo)C precipitates in the steel microstructure enhances the resistance to hydrogen embrittlement. The results are used to discuss microstructural designs that are less susceptible to hydrogen-induced failure in systems with fixed hydrogen content (closed systems).

Exploration of the mechanisms of temperature-dependent grain boundary mobility: Search for the common origin of ultrafast grain boundary motion

DOE PAGES

O’Brien, C. J.; Foiles, S. M.

2016-04-19

The temperature dependence of grain boundary mobility is complex, varied, and rarely fits ideal Arrhenius behavior. This work presents a series of case studies of planar grain boundaries in a model FCC system that were previously demonstrated to exhibit a variety of temperature-dependent mobility behaviors. It is demonstrated that characterization of the mobility versus temperature plots is not sufficient to predict the atomic motion mechanism of the grain boundaries. Herein, the temperature-dependent motion and atomistic motion mechanisms of planar grain boundaries are driven by a synthetic, orientation-dependent, driving force. The systems studied include CSL boundaries with Σ values of 5,more » 7, and 15, including both symmetric and asymmetric boundaries. These boundaries represent a range of temperature-dependent trends including thermally activated, antithermal, and roughening behaviors. Examining the atomic-level motion mechanisms of the thermally activated boundaries reveals that each involves a complex shuffle, and at least one atom that changes the plane it resides on. The motion mechanism of the antithermal boundary is qualitatively different and involves an in-plane coordinated shuffle that rotates atoms about a fixed atom lying on a point in the coincident site lattice. Furthermore, this provides a mechanistic reason for the observed high mobility, even at low temperatures, which is due to the low activation energy needed for such motion. However, it will be demonstrated that this mechanism is not universal, or even common, to other boundaries exhibiting non-thermally activated motion. This work concludes that no single atomic motion mechanism is sufficient to explain the existence of non-thermally activated boundary motion.« less

Exact semi-separation of variables in waveguides with non-planar boundaries

NASA Astrophysics Data System (ADS)

Athanassoulis, G. A.; Papoutsellis, Ch. E.

2017-05-01

Series expansions of unknown fields Φ =∑φn Zn in elongated waveguides are commonly used in acoustics, optics, geophysics, water waves and other applications, in the context of coupled-mode theories (CMTs). The transverse functions Zn are determined by solving local Sturm-Liouville problems (reference waveguides). In most cases, the boundary conditions assigned to Zn cannot be compatible with the physical boundary conditions of Φ, leading to slowly convergent series, and rendering CMTs mild-slope approximations. In the present paper, the heuristic approach introduced in Athanassoulis & Belibassakis (Athanassoulis & Belibassakis 1999 J. Fluid Mech. 389, 275-301) is generalized and justified. It is proved that an appropriately enhanced series expansion becomes an exact, rapidly convergent representation of the field Φ, valid for any smooth, non-planar boundaries and any smooth enough Φ. This series expansion can be differentiated termwise everywhere in the domain, including the boundaries, implementing an exact semi-separation of variables for non-separable domains. The efficiency of the method is illustrated by solving a boundary value problem for the Laplace equation, and computing the corresponding Dirichlet-to-Neumann operator, involved in Hamiltonian equations for nonlinear water waves. The present method provides accurate results with only a few modes for quite general domains. Extensions to general waveguides are also discussed.

Creep deformation in near-γ TiAl: Part 1. the influence of microstructure on creep deformation in Ti-49Al-1V

NASA Astrophysics Data System (ADS)

Worth, Brian D.; Jones, J. Wayne; Allison, John E.

1995-11-01

The influence of microstructure on creep deformation was examined in the near-y TiAl alloy Ti-49A1-1V. Specifically, microstructures with varying volume fractions of lamellar constituent were produced through thermomechanical processing. Creep studies were conducted on these various microstructures under constant load in air at temperatures between 760 °C and 870 °C and at stresses ranging from 50 to 200 MPa. Microstructure significantly influences the creep behavior of this alloy, with a fully lamellar microstructure yielding the highest creep resistance of the microstructures examined. Creep resistance is dependent on the volume fraction of lamellar constituent, with the lowest creep resistance observed at intermediate lamellar volume fractions. Examination of the creep deformation structure revealed planar slip of dislocations in the equiaxed y microstructure, while subboundary formation was observed in the duplex microstructure. The decrease in creep resistance of the duplex microstructure, compared with the equiaxed y microstructure, is attributed to an increase in dislocation mobility within the equiaxed y constituent, that results from partitioning of oxygen from the γ phase to the α2 phase. Dislocation motion in the fully lamellar microstructure was confined to the individual lamellae, with no evidence of shearing of γ/γ or γ/α2 interfaces. This suggests that the high creep resistance of the fully lamellar microstructure is a result of the fine spacing of the lamellar structure, which results in a decreased effective slip length for dislocation motion over that found in the duplex and equiaxed y microstructures.

Dislocation mechanisms and 3D twin architectures generate exceptional strength-ductility-toughness combination in CrCoNi medium-entropy alloy

DOE PAGES

Zhang, Zijiao; Sheng, Hongwei; Wang, Zhangjie; ...

2017-02-20

Combinations of high strength and ductility are hard to attain in metals. Exceptions include materials exhibiting twinning-induced plasticity. To understand how the strength-ductility trade-off can be defeated, we apply in situ, and aberration-corrected scanning, transmission electron microscopy to examine deformation mechanisms in the medium-entropy alloy CrCoNi that exhibits one of the highest combinations of strength, ductility and toughness on record. Ab initio modelling suggests that it has negative stacking-fault energy at 0K and high propensity for twinning. With deformation we find that a three-dimensional (3D) hierarchical twin network forms from the activation of three twinning systems. This serves a dualmore » function: conventional twin-boundary (TB) strengthening from blockage of dislocations impinging on TBs, coupled with the 3D twin network which offers pathways for dislocation glide along, and cross-slip between, intersecting TB-matrix interfaces. The stable twin architecture is not disrupted by interfacial dislocation glide, serving as a continuous source of strength, ductility and toughness.« less

Dislocation mechanisms and 3D twin architectures generate exceptional strength-ductility-toughness combination in CrCoNi medium-entropy alloy

PubMed Central

Zhang, Zijiao; Sheng, Hongwei; Wang, Zhangjie; Gludovatz, Bernd; Zhang, Ze; George, Easo P.; Yu, Qian; Mao, Scott X.; Ritchie, Robert O.

2017-01-01

Combinations of high strength and ductility are hard to attain in metals. Exceptions include materials exhibiting twinning-induced plasticity. To understand how the strength-ductility trade-off can be defeated, we apply in situ, and aberration-corrected scanning, transmission electron microscopy to examine deformation mechanisms in the medium-entropy alloy CrCoNi that exhibits one of the highest combinations of strength, ductility and toughness on record. Ab initio modelling suggests that it has negative stacking-fault energy at 0K and high propensity for twinning. With deformation we find that a three-dimensional (3D) hierarchical twin network forms from the activation of three twinning systems. This serves a dual function: conventional twin-boundary (TB) strengthening from blockage of dislocations impinging on TBs, coupled with the 3D twin network which offers pathways for dislocation glide along, and cross-slip between, intersecting TB-matrix interfaces. The stable twin architecture is not disrupted by interfacial dislocation glide, serving as a continuous source of strength, ductility and toughness. PMID:28218267

Dislocation mechanisms and 3D twin architectures generate exceptional strength-ductility-toughness combination in CrCoNi medium-entropy alloy.

PubMed

Zhang, Zijiao; Sheng, Hongwei; Wang, Zhangjie; Gludovatz, Bernd; Zhang, Ze; George, Easo P; Yu, Qian; Mao, Scott X; Ritchie, Robert O

2017-02-20

Combinations of high strength and ductility are hard to attain in metals. Exceptions include materials exhibiting twinning-induced plasticity. To understand how the strength-ductility trade-off can be defeated, we apply in situ, and aberration-corrected scanning, transmission electron microscopy to examine deformation mechanisms in the medium-entropy alloy CrCoNi that exhibits one of the highest combinations of strength, ductility and toughness on record. Ab initio modelling suggests that it has negative stacking-fault energy at 0K and high propensity for twinning. With deformation we find that a three-dimensional (3D) hierarchical twin network forms from the activation of three twinning systems. This serves a dual function: conventional twin-boundary (TB) strengthening from blockage of dislocations impinging on TBs, coupled with the 3D twin network which offers pathways for dislocation glide along, and cross-slip between, intersecting TB-matrix interfaces. The stable twin architecture is not disrupted by interfacial dislocation glide, serving as a continuous source of strength, ductility and toughness.

Mechanistic basis of temperature-dependent dwell fatigue in titanium alloys

NASA Astrophysics Data System (ADS)

Zheng, Zebang; Balint, Daniel S.; Dunne, Fionn P. E.

2017-10-01

The temperature-dependent dwell sensitivity of Ti-6242 and Ti-6246 alloys has been assessed over a temperature range from - 50∘ C to 390 °C using discrete dislocation plasticity which incorporates both thermal activation of dislocation escape from obstacles and slip transfer across grain boundaries. The worst-case load shedding in Ti-6242 alloy is found to be at or close to 120 °C under dwell fatigue loading, which diminishes and vanishes at temperatures lower than - 50∘ C or higher than 230 °C. Load shedding behaviour is predicted to occur in alloy Ti-6246 also but over a range of higher temperatures which are outside those relevant to in-service conditions. The key controlling dislocation mechanism with respect to load shedding in titanium alloys, and its temperature sensitivity, is shown to be the time constant associated with the thermal activation of dislocation escape from obstacles, with respect to the stress dwell time. The mechanistic basis of load shedding and dwell sensitivity in dwell fatigue loading is presented and discussed in the context of experimental observations.

Constitutive relations for determining the critical conditions for dynamic recrystallization behavior

NASA Astrophysics Data System (ADS)

Choe, J. I.

2016-04-01

A series mathematical model has been developed for the prediction of flow stress and microstructure evolution during the hot deformation of metals such as copper or austenitic steels with low stacking fault energies, involving features of both diffusional flow and dislocation motion. As the strain rate increases, multiple peaks on the stress-strain curve decrease. At a high strain rate, the stress rises to a single peak, while dynamic recrystallization causes an oscillatory behavior. At a low strain rate (when there is sufficient time for the recrystallizing grains to grow before they become saturated with high dislocation density with an increase in strain rate), the difference in stored stress between recrystallizing and old grains diminishes, resulting in reduced driving force for grain growth and rendering smaller grains in the alloy. The final average grain size at the steady stage (large strain) increases with a decrease in the strain rate. During large strain deformation, grain size reduction accompanying dislocation creep might be balanced by the grain growth at the border delimiting the ranges of realization (field boundary) of the dislocation-creep and diffusion-creep mechanisms.

Characterization of dislocation structures and deformation mechanisms in as-grown and deformed directionally solidified NiAl–Mo composites

DOE PAGES

Kwon, J.; Bowers, M. L.; Brandes, M. C.; ...

2015-02-26

In this paper, directionally solidified (DS) NiAl–Mo eutectic composites were strained to plastic strain values ranging from 0% to 12% to investigate the origin of the previously observed stochastic versus deterministic mechanical behaviors of Mo-alloy micropillars in terms of the development of dislocation structures at different pre-strain levels. The DS composites consist of long, [1 0 0] single-crystal Mo-alloy fibers with approximately square cross-sections embedded in a [1 0 0] single-crystal NiAl matrix. Scanning transmission electron microscopy (STEM) and computational stress state analysis were conducted for the current study. STEM of the as-grown samples (without pre-straining) reveal no dislocations inmore » the investigated Mo-alloy fibers. In the NiAl matrix, on the other hand, a(1 0 0)-type dislocations exist in two orthogonal orientations: along the [1 0 0] Mo fiber axis, and wrapped around the fiber axis. They presumably form to accommodate the different thermal contractions of the two phases during cool down after eutectic solidification. At intermediate pre-strain levels (4–8%), a/2(1 1 1)-type dislocations are present in the Mo-alloy fibers and the pre-existing dislocations in the NiAl matrix seem to be swept toward the interphase boundary. Some of the dislocations in the Mo-alloy fibers appear to be transformed from a(1 0 0)-type dislocations present in the NiAl matrix. Subsequently, the transformed dislocations in the fibers propagate through the NiAl matrix as a(1 1 1) dislocations and aid in initiating additional slip bands in adjacent fibers. Thereafter, co-deformation presumably occurs by (1 1 1) slip in both phases. With a further increase in the pre-strain level (>10%), multiple a/2(1 1 1)-type dislocations are observed in many locations in the Mo-alloy fibers. Interactions between these systems upon subsequent deformation could lead to stable junctions and persistent dislocation sources. Finally, the transition from stochastic to deterministic, bulk-like behavior in sub-micron Mo-alloy pillars may therefore be related to an increasing number of multiple a(1 1 1) dislocation systems within the Mo fibers with increasing pre-strain, considering that the bulk-like behavior is governed by the forest hardening of these junctions.« less

Investigation of nucleation processes during dynamic recrystallization of ice using cryo-EBSD.

PubMed

Chauve, T; Montagnat, M; Barou, F; Hidas, K; Tommasi, A; Mainprice, D

2017-02-13

Nucleation mechanisms occurring during dynamic recrystallization play a crucial role in the evolution of microstructures and textures during high temperature deformation. In polycrystalline ice, the strong viscoplastic anisotropy induces high strain heterogeneities between grains which control the recrystallization mechanisms. Here, we study the nucleation mechanisms occurring during creep tests performed on polycrystalline columnar ice at high temperature and stress (T=-5°C;σ=0.5 MPa) by post-mortem analyses of deformation microstructures using cryogenic electron backscatter diffraction. The columnar geometry of the samples enables discrimination of the nuclei from the initial grains. Various nucleation mechanisms are deduced from the analysis of the nuclei relations with the dislocation sub-structures within grains and at grain boundaries. Tilt sub-grain boundaries and kink bands are the main structures responsible for development of polygonization and mosaic sub-structures. Nucleation by bulging at serrated grain boundaries is also an efficient nucleation mechanism near the grain boundaries where strain incompatibilities are high. Observation of nuclei with orientations not related to the 'parent' ones suggests the possibility of 'spontaneous' nucleation driven by the relaxation of the dislocation-related internal stress field. The complexity of the nucleation mechanisms observed here emphasizes the impact of stress and strain heterogeneities on dynamic recrystallization mechanisms.This article is part of the themed issue 'Microdynamics of ice'. © 2016 The Author(s).

Investigation of nucleation processes during dynamic recrystallization of ice using cryo-EBSD

PubMed Central

Barou, F.; Hidas, K.; Tommasi, A.; Mainprice, D.

2017-01-01

Nucleation mechanisms occurring during dynamic recrystallization play a crucial role in the evolution of microstructures and textures during high temperature deformation. In polycrystalline ice, the strong viscoplastic anisotropy induces high strain heterogeneities between grains which control the recrystallization mechanisms. Here, we study the nucleation mechanisms occurring during creep tests performed on polycrystalline columnar ice at high temperature and stress (T=−5°C;σ=0.5 MPa) by post-mortem analyses of deformation microstructures using cryogenic electron backscatter diffraction. The columnar geometry of the samples enables discrimination of the nuclei from the initial grains. Various nucleation mechanisms are deduced from the analysis of the nuclei relations with the dislocation sub-structures within grains and at grain boundaries. Tilt sub-grain boundaries and kink bands are the main structures responsible for development of polygonization and mosaic sub-structures. Nucleation by bulging at serrated grain boundaries is also an efficient nucleation mechanism near the grain boundaries where strain incompatibilities are high. Observation of nuclei with orientations not related to the ‘parent’ ones suggests the possibility of ‘spontaneous’ nucleation driven by the relaxation of the dislocation-related internal stress field. The complexity of the nucleation mechanisms observed here emphasizes the impact of stress and strain heterogeneities on dynamic recrystallization mechanisms. This article is part of the themed issue ‘Microdynamics of ice’. PMID:28025294

The relationship between strain geometry and geometrically necessary dislocations

NASA Astrophysics Data System (ADS)

Hansen, Lars; Wallis, David

2016-04-01

The kinematics of past deformations are often a primary goal in structural analyses of strained rocks. Details of the strain geometry, in particular, can help distinguish hypotheses about large-scale tectonic phenomena. Microstructural indicators of strain geometry have been heavily utilized to investigate large-scale kinematics. However, many of the existing techniques require structures for which the initial morphology is known, and those structures must undergo the same deformation as imposed macroscopically. Many deformed rocks do not exhibit such convenient features, and therefore the strain geometry is often difficult (if not impossible) to ascertain. Alternatively, crystallographic textures contain information about the strain geometry, but the influence of strain geometry can be difficult to separate from other environmental factors that might affect slip system activity and therefore the textural evolution. Here we explore the ability for geometrically necessary dislocations to record information about the deformation geometry. It is well known that crystallographic slip due to the motion of dislocations yields macroscopic plastic strain, and the mathematics are established to relate dislocation glide on multiple slip systems to the strain tensor of a crystal. This theoretical description generally assumes that dislocations propagate across the entire crystal. However, at any point during the deformation, dislocations are present that have not fully transected the crystal, existing either as free dislocations or as dislocations organized into substructures like subgrain boundaries. These dislocations can remain in the lattice after deformation if the crystal is quenched sufficiently fast, and we hypothesize that this residual dislocation population can be linked to the plastic strain geometry in a quantitative manner. To test this hypothesis, we use high-resolution electron backscatter diffraction to measure lattice curvatures in experimentally deformed single crystals and aggregates of olivine for which the strain geometry is known. Tested geometries include constrictional strain, flattening strain, and plane strain. We use measured lattice curvatures to calculate the densities and spatial distributions of geometrically necessary dislocations. Dislocation densities are calculated for each of the major dislocation types in olivine. These densities are then used to estimate the plastic strain geometry under the assumption that the population of geometrically necessary dislocations accurately represents the relative activity of different dislocations during deformation. Our initial results demonstrate compelling relationships between the imposed strain geometry and the calculated plastic strain geometry. In addition, the calculated plastic strain geometry is linked to the distribution of crystallographic orientations, giving insight into the nature of plastic anisotropy in textured olivine aggregates. We present this technique as a new microstructural tool for assessing the kinematic history of deformed rocks.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ulvestad, A.; Welland, M. J.; Cha, W.

Crystallographic imperfections can significantly alter material properties and responses to external stimuli, including solute induced phase transformations and crystal growth and dissolution . Despite recent progress in imaging defects using both electron and x-ray techniques, in situ three-dimensional imaging studies of defect dynamics, necessary to understand and engineer nanoscale processes, remains challenging. Here, we report in situ three-dimensional imaging of defect dynamics during the hydriding phase transformation of individual palladium nanocrystals by Bragg Coherent Diffractive Imaging (BCDI) . During constant pressure experiments, we observed that the phase transformation begins after the nucleation of dislocations in large (300 nm) particles. Themore » 3D dislocation network shows that dislocations are close to the phase boundary. The 3D phase morphology resolved by BCDI suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than the core-shell model commonly assumed. We substantiate this conclusion using 3D phase field modeling and demonstrate how phase morphology affects the critical size for dislocation nucleation. We determine the size dependence of the transformation pressure for large (150-300 nm) palladium nanocrystals using variable pressure experiments. Our results reveal a pathway for solute induced structural phase transformations in nanocrystals and demonstrate BCDI as a novel method for understanding dislocation dynamics in phase transforming systems at the nanoscale.« less

Dislocation mediated alignment during metal nanoparticle coalescence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lange, A. P.; Samanta, A.; Majidi, H.

2016-09-13

Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (~315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leadingmore » to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined in detail using simulated trajectories, and the results reveal possible mechanisms for the nucleation and propagation of Shockley partials on consecutive planes. Deformation twinning was also observed in-situ using transmission electron microscopy, which resulted in the co-alignment of a set of the particles' {111} planes across their grain boundary and an increase in their dihedral angle. As a result, this constitutes the first detailed experimental observation of deformation twinning during nanoparticle coalescence, validating simulation results presented here and elsewhere.« less

New twinning route in face-centered cubic nanocrystalline metals.

PubMed

Wang, Lihua; Guan, Pengfei; Teng, Jiao; Liu, Pan; Chen, Dengke; Xie, Weiyu; Kong, Deli; Zhang, Shengbai; Zhu, Ting; Zhang, Ze; Ma, Evan; Chen, Mingwei; Han, Xiaodong

2017-12-15

Twin nucleation in a face-centered cubic crystal is believed to be accomplished through the formation of twinning partial dislocations on consecutive atomic planes. Twinning should thus be highly unfavorable in face-centered cubic metals with high twin-fault energy barriers, such as Al, Ni, and Pt, but instead is often observed. Here, we report an in situ atomic-scale observation of twin nucleation in nanocrystalline Pt. Unlike the classical twinning route, deformation twinning initiated through the formation of two stacking faults separated by a single atomic layer, and proceeded with the emission of a partial dislocation in between these two stacking faults. Through this route, a three-layer twin was nucleated without a mandatory layer-by-layer twinning process. This route is facilitated by grain boundaries, abundant in nanocrystalline metals, that promote the nucleation of separated but closely spaced partial dislocations, thus enabling an effective bypassing of the high twin-fault energy barrier.

Dislocation Majorana zero modes in perovskite oxide 2DEG

PubMed Central

Chung, Suk Bum; Chan, Cheung; Yao, Hong

2016-01-01

Much of the current experimental efforts for detecting Majorana zero modes have been centered on probing the boundary of quantum wires with strong spin-orbit coupling. The same type of Majorana zero mode can also be realized at crystalline dislocations in 2D superconductors with the nontrivial weak topological indices. Unlike at an Abrikosov vortex, at such a dislocation, there is no other low-lying midgap state than the Majorana zero mode so that it avoids usual complications encountered in experimental detections such as scanning tunneling microscope (STM) measurements. We will show that, using the anisotropic dispersion of the t2g orbitals of Ti or Ta atoms, such a weak topological superconductivity can be realized when the surface two-dimensional electronic gas (2DEG) of SrTiO3 or KTaO3 becomes superconducting, which can occur through either intrinsic pairing or proximity to existing s-wave superconductors. PMID:27139319

Three-dimensional imaging of dislocation dynamics during the hydriding phase transformation

NASA Astrophysics Data System (ADS)

Ulvestad, A.; Welland, M. J.; Cha, W.; Liu, Y.; Kim, J. W.; Harder, R.; Maxey, E.; Clark, J. N.; Highland, M. J.; You, H.; Zapol, P.; Hruszkewycz, S. O.; Stephenson, G. B.

2017-05-01

Crystallographic imperfections significantly alter material properties and their response to external stimuli, including solute-induced phase transformations. Despite recent progress in imaging defects using electron and X-ray techniques, in situ three-dimensional imaging of defect dynamics remains challenging. Here, we use Bragg coherent diffractive imaging to image defects during the hydriding phase transformation of palladium nanocrystals. During constant-pressure experiments we observe that the phase transformation begins after dislocation nucleation close to the phase boundary in particles larger than 300 nm. The three-dimensional phase morphology suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than to the core-shell model commonly assumed. We substantiate this using three-dimensional phase field modelling, demonstrating how phase morphology affects the critical size for dislocation nucleation. Our results reveal how particle size and phase morphology affects transformations in the PdH system.

Thermal refraction focusing in planar index-antiguided lasers.

PubMed

Casperson, Lee W; Dittli, Adam; Her, Tsing-Hua

2013-03-15

Thermal refraction focusing in planar index-antiguided lasers is investigated both theoretically and experimentally. An analytical model based on zero-field approximation is presented for treating the combined effects of index antiguiding and thermal focusing. At very low pumping power, the mode is antiguided by the amplifier boundary, whereas at high pumping power it narrows due to thermal focusing. Theoretical results are in reasonable agreement with experimental data.

A study of fractography in the low-temperature brittle fracture of an 18Cr-18Mn-0.7N austenitic steel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, S.C.; Hashida, T.; Takahashi, H.

1998-03-01

The fracture mode and crack propagation behavior of brittle fracture at 77 and 4 K in an 18Cr-18Mn-0.7N austenitic stainless were investigated using optical and scanning electron microscopy. The fracture path was examined by observing the side surface in a partially ruptured specimen. The relationship of the fracture facets to the microstructures were established by observing the fracture surface and the adjacent side surface simultaneously. Three kinds of fracture facets were identified at either temperature. The first is a smooth curved intergranular fracture facet with characteristic parallel lines on it. The second is a fairly planar facet formed by partingmore » along an annealing twin boundary, a real {l_brace}111{r_brace} plane. There are three sets of parallel lines on the facet and the lines in different sets intersect at 60 deg. The third is a lamellar transgranular fracture facet with sets of parallel steps on it. Fracture propagated by the formation of microcracks on a grain boundary, annealing twin boundary, and coalescence of these cracks. The observation suggests that the ease of crack initiation and propagation along the grain boundary and the annealing twin boundary may be the main reason for the low-temperature brittleness of this steel. A mechanism for grain boundary cracking, including annealing twin boundary parting, has been discussed based on the stress concentration induced by impinging planar deformation structures on the grain boundaries.« less

Effects of planar shear on the three-dimensional instability in flow past a circular cylinder

NASA Astrophysics Data System (ADS)

Park, Doohyun; Yang, Kyung-Soo

2018-03-01

A Floquet stability analysis has been carried out in order to investigate how a planar shear in wake flow affects the three-dimensional (3D) instability in the near-wake region. We consider a circular cylinder immersed in a freestream with planar shear. The cylinder was implemented in a Cartesian grid system by means of an immersed boundary method. Planar shear tends to promote the primary instability, known as Hopf bifurcation where steady flow bifurcates into time-periodic flow, in the sense that its critical Reynolds number decreases with increasing planar shear. The effects of planar shear on the 3D instability are different depending on the type of 3D instability. The flow asymmetry caused by the planar shear suppresses a QP-type mode but generates a C-type mode. The conventional A and B modes are stabilized by the planar shear, whereas mode C is intensified with increasing shear. The criticality of each 3D mode is discussed, and the neutral stability curves for each 3D mode are presented. The current Floquet results have been validated by using direct numerical simulation for some selected cases of flow parameters.

Crustal deformation along the San Andreas, California

NASA Technical Reports Server (NTRS)

Li, Victor C.

1992-01-01

The goal is to achieve a better understanding of the regional and local deformation and crustal straining processes in western North America, particularly the effects of the San Andreas and nearby faults on the spatial and temporal crustal deformation behavior. Construction of theoretical models based on the mechanics of coupled elastic plate, viscoelastic foundation and large scale crack mechanics provide a rational basis for the interpretation of seismic and aseismic anomalies and expedite efforts in forecasting the stability of plate boundary deformation. Special focus is placed on the three dimensional time dependent surface deformation due to localized slippage in a elastic layer coupled to a visco-elastic substrate. The numerical analysis is based on a 3-D boundary element technique. Extension to visco-elastic coupling demands the derivation of 3-D time dependent Green's function. This method was applied to analyze the viscoelastic surface displacements due to a dislocated embedded patch. Surface uplift as a function of time and position are obtained. Comparisons between surface uplift for long and short dislocated patches are made.

Prediction of corrosion fatigue crack initiation behavior of A7N01P-T4 aluminum alloy welded joints

NASA Astrophysics Data System (ADS)

An, J.; Chen, J.; Gou, G.; Chen, H.; Wang, W.

2017-07-01

Through investigating the corrosion fatigue crack initiation behavior of A7N01P-T4 aluminum alloy welded joints in 3.5 wt.% NaCl solution, corrosion fatigue crack initiation life is formulated as Ni = 6.97 × 1012[Δσeqv1.739 - 491.739]-2 and the mechanism of corrosion fatigue crack initiation is proposed. SEM and TEM tests revealed that several corrosion fatigue cracks formed asynchronously and the first crack does not necessarily develop into the leading crack. The uneven reticular dislocations produced by fatigue loading are prone to piling up and tangling near the grain boundaries or the second phases and form the “high dislocation-density region” (HDDR), which acts as an anode in microbatteries and dissolved to form small crack. Thus the etching pits, HDDR near the grain boundaries and second phases are confirmed as the main causes inducing the initiation of fatigue crack.

An interactive modeling program for the generation of planar polygons for boundary type solids representations of wire frame models

NASA Technical Reports Server (NTRS)

Ozsoy, T.; Ochs, J. B.

1984-01-01

The development of a general link between three dimensional wire frame models and rigid solid models is discussed. An interactive computer graphics program was developed to serve as a front end to an algorithm (COSMIC Program No. ARC-11446) which offers a general solution to the hidden line problem where the input data is either line segments of n-sided planar polygons of the most general type with internal boundaries. The program provides a general interface to CAD/CAM data bases and is implemented for models created on the Unigraphics VAX 11/780-based CAD/CAM systems with the display software written for DEC's VS11 color graphics devices.

Zn-dopant dependent defect evolution in GaN nanowires

NASA Astrophysics Data System (ADS)

Yang, Bing; Liu, Baodan; Wang, Yujia; Zhuang, Hao; Liu, Qingyun; Yuan, Fang; Jiang, Xin

2015-10-01

Zn doped GaN nanowires with different doping levels (0, <1 at%, and 3-5 at%) have been synthesized through a chemical vapor deposition (CVD) process. The effect of Zn doping on the defect evolution, including stacking fault, dislocation, twin boundary and phase boundary, has been systematically investigated by transmission electron microscopy and first-principles calculations. Undoped GaN nanowires show a hexagonal wurtzite (WZ) structure with good crystallinity. Several kinds of twin boundaries, including (101&cmb.macr;3), (101&cmb.macr;1) and (202&cmb.macr;1), as well as Type I stacking faults (...ABABC&cmb.b.line;BCB...), are observed in the nanowires. The increasing Zn doping level (<1 at%) induces the formation of screw dislocations featuring a predominant screw component along the radial direction of the GaN nanowires. At high Zn doping level (3-5 at%), meta-stable cubic zinc blende (ZB) domains are generated in the WZ GaN nanowires. The WZ/ZB phase boundary (...ABABAC&cmb.b.line;BA...) can be identified as Type II stacking faults. The density of stacking faults (both Type I and Type II) increases with increasing the Zn doping levels, which in turn leads to a rough-surface morphology in the GaN nanowires. First-principles calculations reveal that Zn doping will reduce the formation energy of both Type I and Type II stacking faults, favoring their nucleation in GaN nanowires. An understanding of the effect of Zn doping on the defect evolution provides an important method to control the microstructure and the electrical properties of p-type GaN nanowires.Zn doped GaN nanowires with different doping levels (0, <1 at%, and 3-5 at%) have been synthesized through a chemical vapor deposition (CVD) process. The effect of Zn doping on the defect evolution, including stacking fault, dislocation, twin boundary and phase boundary, has been systematically investigated by transmission electron microscopy and first-principles calculations. Undoped GaN nanowires show a hexagonal wurtzite (WZ) structure with good crystallinity. Several kinds of twin boundaries, including (101&cmb.macr;3), (101&cmb.macr;1) and (202&cmb.macr;1), as well as Type I stacking faults (...ABABC&cmb.b.line;BCB...), are observed in the nanowires. The increasing Zn doping level (<1 at%) induces the formation of screw dislocations featuring a predominant screw component along the radial direction of the GaN nanowires. At high Zn doping level (3-5 at%), meta-stable cubic zinc blende (ZB) domains are generated in the WZ GaN nanowires. The WZ/ZB phase boundary (...ABABAC&cmb.b.line;BA...) can be identified as Type II stacking faults. The density of stacking faults (both Type I and Type II) increases with increasing the Zn doping levels, which in turn leads to a rough-surface morphology in the GaN nanowires. First-principles calculations reveal that Zn doping will reduce the formation energy of both Type I and Type II stacking faults, favoring their nucleation in GaN nanowires. An understanding of the effect of Zn doping on the defect evolution provides an important method to control the microstructure and the electrical properties of p-type GaN nanowires. Electronic supplementary information (ESI) available: HRTEM image of undoped GaN nanowires and first-principles calculations of Zn doped WZ-GaN. See DOI: 10.1039/c5nr04771d

An extended 3D discrete-continuous model and its application on single- and bi-crystal micropillars

NASA Astrophysics Data System (ADS)

Huang, Minsheng; Liang, Shuang; Li, Zhenhuan

2017-04-01

A 3D discrete-continuous model (3D DCM), which couples the 3D discrete dislocation dynamics (3D DDD) and finite element method (FEM), is extended in this study. New schemes for two key information transfers between DDD and FEM, i.e. plastic-strain distribution from DDD to FEM and stress transfer from FEM to DDD, are suggested. The plastic strain induced by moving dislocation segments is distributed to an elementary spheroid (ellipsoid or sphere) via a specific new distribution function. The influence of various interfaces (such as free surfaces and grain boundaries (GBs)) on the plastic-strain distribution is specially considered. By these treatments, the deformation fields can be solved accurately even for dislocations on slip planes severely inclined to the FE mesh, with no spurious stress concentration points produced. In addition, a stress correction by singular and non-singular theoretical solutions within a cut-off sphere is introduced to calculate the stress on the dislocations accurately. By these schemes, the present DCM becomes less sensitive to the FE mesh and more numerically efficient, which can also consider the interaction between neighboring dislocations appropriately even though they reside in the same FE mesh. Furthermore, the present DCM has been employed to model the compression of single-crystal and bi-crystal micropillars with rigid and dislocation-absorbed GBs. The influence of internal GB on the jerky stress-strain response and deformation mode is studied in detail to shed more light on these important micro-plastic problems.

Effect of Hot Rolling on the Microstructure and Mechanical Properties of Nitrogen Alloyed Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Chenna Krishna, S.; Karthick, N. K.; Jha, Abhay K.; Pant, Bhanu; Cherian, Roy M.

2018-05-01

In the present investigation, the effect of multi-pass hot rolling in the temperature range of 700-1000 °C on the microstructure and mechanical properties of nitrogen alloyed austenitic stainless steel was studied with the aid of optical microscopy, tensile testing and x-ray diffraction measurements. The microstructural changes that occurred in the hot rolled specimens were elongation of grains in rolling direction, nucleation of new grains at the grain boundaries of elongated grains and growth of nucleated grains to form fully recrystallized grains. Elongated grains formed at lower rolling temperature (700-800 °C) due to inadequate strain/temperature for the initiation of dynamic recrystallization. At higher rolling temperature (900-1000 °C), fine grains formed due to dynamic recrystallization. Tensile properties showed strong dependency on the rolling temperature. Tensile strength increased with the decrease in the rolling temperature at the cost of ductility. Maximum strength was observed in samples hot rolled at 700 °C with yield strength of 917 MPa and ductility of 25%. This variation in the tensile properties with the rolling temperature is attributed to changes in the dislocation density and grain structure. The estimated yield strength from the dislocation density, solid solution and grain boundary strengthening closely matched with experimentally determined yield strength confirming the role of dislocation density and grain size in the strengthening.

Anisotropic and Heterogeneous Development of Microstructures. Combining Laboratory/Synchrotron X-rays and EBSD on a few SPD Metallic Systems

NASA Astrophysics Data System (ADS)

Bolmaro, Raúl E.; De Vincentis, Natalia S.; Benatti, Emanuel; Kliauga, Andrea M.; Avalos, Martina C.; Schell, Norbert; Brokmeier, Heinz-Günter

2014-08-01

The onset of Severe Plastic Deformation (SPD) regime is quite instructive on the possible origins of the nano-microstructures developed in metals and alloys. It is known that grain fragmentation and dislocation accumulation, among other defects, proceed at different paces depending fundamentally on grain orientations and active deformation mechanisms. There have been many attempts to characterize nano-microstructure anisotropy, leading all of them to sometimes contradictory conclusions. Moreover, the characterizations rely on different measurements techniques and pos-processing approaches, which can be observing different manifestations of the same phenomena. On the current presentation we show a few experimental and computer pos-processing and simulation approaches, applied to some SPD/alloy systems. Williamson-Hall and Convolutional Multiple Whole Profile (CMWP) techniques will be applied to peak broadening analysis on experimental results stemming from laboratory Cu Ka X-rays, and synchrotron radiation from LNLS (Laboratório Nacional de Luz Síncrotron, Campinas, Brazil) and Petra III line (HEMS station, at DESY, Hamburg, Germany). Taking advantage of the EBSD capability of giving information on orientational and topological characteristics of grain boundaries, microstructures, grain sizes, etc., we also performed investigations on dislocation density and Geometrically Necessary Dislocation Boundaries (GNDB) and their correlation with texture components. Orientation dependent nano-microstructures and domain sizes are shown on the scheme of generalized pole figures and discussions provide some hints on nano-microstructure anisotropy.

The evolution of helium from aged Zr tritides: A thermal helium desorption spectrometry study

NASA Astrophysics Data System (ADS)

Cheng, G. J.; Huang, G.; Chen, M.; Zhou, X. S.; Liu, J. H.; Peng, S. M.; Ding, W.; Wang, H. F.; Shi, L. Q.

2018-02-01

The evolution of He from Zr-tritides was investigated for aging times up to about 6.5 years using analytical thermal helium desorption spectrometry (THDS). Zr films were deposited onto Mo substrates and then converted into Zr-tritides (ZrT1.70∼1.95) inside a tritiding apparatus loaded with pure tritium gas. During aging, there are at least five forms of He in Zr-tritides, and more than 99% of He atoms are in the form of He bubbles. The isolated He bubbles in lattices begin to link with each other when the He/Zr atom ratio reaches about 0.21, and are connected to grain boundaries or dislocation networks at He concentration of He/Zr ≈ 0.26. An interconnected system of channels decorated by bubbles evolves from the network dislocations, dislocation loops and internal boundaries. These He filled networks are formed completely when the He/Zr atom ratio is about 0.38. Once the He/Zr reached about 0.45, the networks of He bubble penetrate to the film surface and He begins an "accelerated release". This critical ratio of He to Zr for He accelerated release is much greater than that found previously for Ti-tritides (0.23-0.30). The difference of He retention in Zr-tritides and Ti-tritides was also discussed in this paper.

Effect of Hot Rolling on the Microstructure and Mechanical Properties of Nitrogen Alloyed Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Chenna Krishna, S.; Karthick, N. K.; Jha, Abhay K.; Pant, Bhanu; Cherian, Roy M.

2018-04-01

In the present investigation, the effect of multi-pass hot rolling in the temperature range of 700-1000 °C on the microstructure and mechanical properties of nitrogen alloyed austenitic stainless steel was studied with the aid of optical microscopy, tensile testing and x-ray diffraction measurements. The microstructural changes that occurred in the hot rolled specimens were elongation of grains in rolling direction, nucleation of new grains at the grain boundaries of elongated grains and growth of nucleated grains to form fully recrystallized grains. Elongated grains formed at lower rolling temperature (700-800 °C) due to inadequate strain/temperature for the initiation of dynamic recrystallization. At higher rolling temperature (900-1000 °C), fine grains formed due to dynamic recrystallization. Tensile properties showed strong dependency on the rolling temperature. Tensile strength increased with the decrease in the rolling temperature at the cost of ductility. Maximum strength was observed in samples hot rolled at 700 °C with yield strength of 917 MPa and ductility of 25%. This variation in the tensile properties with the rolling temperature is attributed to changes in the dislocation density and grain structure. The estimated yield strength from the dislocation density, solid solution and grain boundary strengthening closely matched with experimentally determined yield strength confirming the role of dislocation density and grain size in the strengthening.

Room temperature deformation mechanisms of alumina particles observed from in situ micro-compression and atomistic simulations.

DOE PAGES

Sarobol, Pylin; Chandross, Michael E.; Carroll, Jay D.; ...

2015-09-22

Aerosol deposition (AD) is a solid-state deposition technology that has been developed to fabricate ceramic coatings nominally at room temperature. Sub-micron ceramic particles accelerated by pressurized gas impact, deform, and consolidate on substrates under vacuum. Ceramic particle consolidation in AD coatings is highly dependent on particle deformation and bonding; these behaviors are not well understood. In this work, atomistic simulations and in situ micro-compressions in the scanning electron microscope, and the transmission electron microscope (TEM) were utilized to investigate fundamental mechanisms responsible for plastic deformation/fracture of particles under applied compression. Results showed that highly defective micron-sized alumina particles, initially containingmore » numerous dislocations or a grain boundary, exhibited no observable shape change before fracture/fragmentation. Simulations and experimental results indicated that particles containing a grain boundary only accommodate low strain energy per unit volume before crack nucleation and propagation. In contrast, nearly defect-free, sub-micron, single crystal alumina particles exhibited plastic deformation and fracture without fragmentation. Dislocation nucleation/motion, significant plastic deformation, and shape change were observed. Simulation and TEM in situ micro-compression results indicated that nearly defect-free particles accommodate high strain energy per unit volume associated with dislocation plasticity before fracture. As a result, the identified deformation mechanisms provide insight into feedstock design for AD.« less

Electrical properties of grain boundaries and dislocations in crystalline silicon: Influence of impurity incorporation and hydrogenation

NASA Astrophysics Data System (ADS)

Park, Yongkook

This thesis examines the electrical properties of grain boundaries (GBs) and dislocations in crystalline silicon. The influence of impurity incorporation and hydrogenation on the electrical properties of grain boundaries , as well as the electrical activity of impurity decorated dislocations and the retention of impurities at dislocations at high temperatures have been investigated. The electrical properties of Si GB were examined by C-V, J-V , and capacitance transient methods using aluminum/Si(100)/Si(001) junctions. First, the density of states and the carrier capture cross-sections of the clean GB were evaluated by C-V/J-V analyses. The density of GB states was determined as 4.0x1012 cm-2eV -1. It was found that the states close to the valance band edge have relatively smaller hole capture cross sections than those at higher energy position, and electron capture cross sections are at least two or three orders larger than the corresponding hole capture cross sections. Secondly, the influence of iron contamination and hydrogenation following iron contamination on the electrical properties of (110)/(001) Si GB was characterized by a capacitance transient technique. Compared with the clean sample, iron contamination increased both the density of states by at least three times and the zero-bias barrier height by 70 meV, while reducing by two orders of magnitude the electron/hole capture cross-section ratio. Hydrogenation following iron contamination led to the reduction of the density of Fe-decorated GB states, which was increased to over 2x1013 cm-2eV-1 after iron contamination, to ˜1x1013 cm-2 eV-1 after hydrogenation treatment. The increased zero-bias GB energy barrier due to iron contamination was reversed as well by hydrogen treatment. The density of GB states before and after hydrogenation was evaluated by J-V, C-V and capacitance transient methods using gold/direct-silicon-bonded (DSB) (110) thin silicon top layer/(100) silicon substrate junctions. The GB potential energy barrier in thermal equilibrium was reduced by 70 meV. Whereas the clean sample had a density of GB states of ˜6x1012 cm-2eV-1 in the range of Ev+0.54˜0.64 eV, hydrogenation reduced the density of GB states to ˜9x1011 cm-2eV -1 in the range of Ev+0.56˜0.61 eV, which is about a seven-fold reduction from that of the clean sample. Segregation and thermal dissociation kinetics of hydrogen at a large-angle general GB in crystalline silicon have been investigated using deuterium as a readily identifiable isotope which duplicates hydrogen chemistry. Segregation or trapping of deuterium (hydrogen) introduced was found to take place at (110)/(001) Si GB. The segregation coefficient (k) of deuterium (hydrogen) at GB was determined as k≈24+/-3 at 100°C. Thermal dissociation of deuterium (hydrogen) from GB obeyed first-order kinetics with an activation energy of ˜1.62 eV. The electrical activities of dislocations in a SiGe/Si heterostructure were examined by deep level transient spectroscopy (DLTS) after iron contamination and phosphorous diffusion gettering. DLTS of iron contaminated samples revealed a peak at 210 K, which was assigned to individual iron atoms or very small (<2 nm) precipitates decorated along dislocations. Arrhenius plot of the 210 K peak yielded a hole capture cross section of 2.4x10-14 cm2 and an energy level of 0.42 eV above the valance band. DLTS of the iron contaminated sample revealed that 6x10 14 cm-3 of boron can more effectively trap interstitial iron at room temperature than the strain field/defect sites at 107 ˜108 cm-2 dislocations. Phosphorous diffusion experiments revealed that the gettering efficiency of iron impurities depends on the dislocation density. For regions of high dislocation density, phosphorous diffusion cannot remove all iron impurities decorated at dislocations, suggesting a strong binding of iron impurities at dislocation core defects.

Study of Ferrite During Refinement of Prior Austenite Grains in Microalloyed Steel Continuous Casting

NASA Astrophysics Data System (ADS)

Liu, Jiang; Wen, Guanghua; Tang, Ping

2017-12-01

The formation of coarse prior austenite grain is a key factor to promote transverse crack, and the susceptibility to the transverse crack can be reduced by refining the austenite grain size. In the present study, the high-temperature confocal laser scanning microscope (CLSM) was used to simulate two types of double phase-transformation technologies. The distribution and morphology of ferrites under different cooling conditions were analyzed, and the effects of ferrite distribution and morphology on the double phase-transformation technologies were explored to obtain the suitable double phase-change technology for the continuous casting process. The results indicate that, under the thermal cycle TH0 [the specimens were cooled down to 913 K (640 °C) at a cooling rate of 5.0 K/s (5.0 °C/s)], the width of prior austenite grain boundaries was thick, and the dislocation density at grain boundaries was high. It had strong inhibition effect on crack propagation; under the thermal cycle TH1 [the specimens were cooled down to 1073 K (800 °C) at a cooling rate of 5.0 K/s (5.0 °C/s) and then to 913 K (640 °C) at a cooling rate of 1.0 K/s (1.0 °C/s)], the width of prior austenite grain boundary was thin, and the dislocation density at grain boundaries was low. It was beneficial to crack propagation. After the first phase change, the developed film-like ferrite along the austenite grain boundaries improved the nucleation conditions of new austenitic grains and removed the inhibition effect of the prior austenite grain boundaries on the austenite grain size.

Study of energy versus misorientation for grain boundaries in gold by crystallite rotation method. I. (001) twist boundaries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chan, S.W.; Balluffi, R.W.

1984-11-01

Small gold crystallites (approx. 50 to 80 nm dia) were welded to thin film (001) single crystal gold substrates at a series of predetermined (001) twist angles in the range 0 to 45/sup 0/. A pure (001) twist boundary therefore existed in each welded neck region which could be observed directly by transmission electron microscopy at normal incidence. Upon annealing, the crystallites rotated around (001) when the boundary energy varied with theta. The crystallites rotated into three misorientations corresponding to the special ..sigma..1 and ..sigma..5 misorientations and a symmetry related misorientation at theta=45/sup 0/. These results indicate the existence ofmore » grain boundary dislocation (GBD) related cusps on the boundary energy versus theta curve at ..sigma..1 and ..sigma..« less

In situ nanoindentation study on plasticity and work hardening in aluminium with incoherent twin boundaries.

PubMed

Bufford, D; Liu, Y; Wang, J; Wang, H; Zhang, X

2014-09-10

Nanotwinned metals have been the focus of intense research recently, as twin boundaries may greatly enhance mechanical strength, while maintaining good ductility, electrical conductivity and thermal stability. Most prior studies have focused on low stacking-fault energy nanotwinned metals with coherent twin boundaries. In contrast, the plasticity of twinned high stacking-fault energy metals, such as aluminium with incoherent twin boundaries, has not been investigated. Here we report high work hardening capacity and plasticity in highly twinned aluminium containing abundant Σ3{112} incoherent twin boundaries based on in situ nanoindentation studies in a transmission electron microscope and corresponding molecular dynamics simulations. The simulations also reveal drastic differences in deformation mechanisms between nanotwinned copper and twinned aluminium ascribed to stacking-fault energy controlled dislocation-incoherent twin boundary interactions. This study provides new insight into incoherent twin boundary-dominated plasticity in high stacking-fault energy twinned metals.

Boundary migration in a 3D deformed microstructure inside an opaque sample

DOE PAGES

Zhang, Y. B.; Budai, J. D.; Tischler, J. Z.; ...

2017-06-30

How boundaries surrounding recrystallization grains migrate through the 3D network of dislocation boundaries in deformed crystalline materials is unknown and critical for the resulting recrystallized crystalline materials. Furthermore, by using X-ray Laue diffraction microscopy, we show for the first time the migration pattern of a typical recrystallization boundary through a well-characterized deformation matrix. The data provide a unique possibility to investigate effects of both boundary misorientation and plane normal on the migration, information which cannot be accessed with any other techniques. Our results show that neither of these two parameters can explain the observed migration behavior. Instead we suggest thatmore » the subdivision of the deformed microstructure ahead of the boundary plays the dominant role. Our experimental observations challenge the assumptions of existing recrystallization theories, and set the stage for determination of mobilities of recrystallization boundaries.« less

Strain induced grain boundary migration effects on grain growth of an austenitic stainless steel during static and metadynamic recrystallization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paggi, A., E-mail: alpaggi@tenaris.com; Angella, G.; Donnini, R.

Static and metadynamic recrystallization of an AISI 304L austenitic stainless steel was investigated at 1100 °C and 10{sup −} {sup 2} s{sup −} {sup 1} strain rate. The kinetics of recrystallization was determined through double hit compression tests. Two strain levels were selected for the first compression hit: ε{sub f} = 0.15 for static recrystallization (SRX) and 0.25 for metadynamic recrystallization (MDRX). Both the as-deformed and the recrystallized microstructures were investigated through optical microscopy and electron back-scattered diffraction (EBSD) technique. During deformation, strain induced grain boundary migration appeared to be significant, producing a square-like grain boundary structure aligned along themore » directions of the maximum shear stresses in compression. EBSD analysis revealed to be as a fundamental technique that the dislocation density was distributed heterogeneously in the deformed grains. Grain growth driven by surface energy reduction was also investigated, finding that it was too slow to explain the experimental data. Based on microstructural results, it was concluded that saturation of the nucleation sites occurred in the first stages of recrystallization, while grain growth driven by strain induced grain boundary migration (SIGBM) dominated the subsequent stages. - Highlights: • Recrystallization behavior of a stainless steel was investigated at 1100 °C. • EBSD revealed that the dislocation density distribution was heterogeneous during deformation. • Saturation of nucleation sites occurred in the first stages of recrystallization. • Strain induced grain boundary migration (SIGBM) effects were significant. • Grain growth driven by SIGBM dominated the subsequent stages.« less

Terrace-like morphology of the boundary created through basal-prismatic transformation in magnesium

DOE PAGES

Liu, Bo -Yu; Wan, Liang; Wang, Jian; ...

2015-01-24

Here, the boundaries created through basal-prismatic transformation in submicron-sized single crystal magnesium have been investigated systematically using in situ transmission electron microscopy. We found that these boundaries not only deviated significantly from the twin plane associated with {101¯2} twin, but also possessed a non-planar morphology. After the sample was thinned to be less than 90 nm, aberration-corrected scanning transmission electron microscopy observation found that the basic components of these boundaries are actually terrace-like basal-prismatic interfaces.

Exact solution of three-dimensional transport problems using one-dimensional models. [in semiconductor devices

NASA Technical Reports Server (NTRS)

Misiakos, K.; Lindholm, F. A.

1986-01-01

Several parameters of certain three-dimensional semiconductor devices including diodes, transistors, and solar cells can be determined without solving the actual boundary-value problem. The recombination current, transit time, and open-circuit voltage of planar diodes are emphasized here. The resulting analytical expressions enable determination of the surface recombination velocity of shallow planar diodes. The method involves introducing corresponding one-dimensional models having the same values of these parameters.

Tensile properties to 650 C and deformation structures in a precipitation strengthened titanium-aluminum alloy

NASA Technical Reports Server (NTRS)

Mendiratta, M. G.

1973-01-01

Appreciable strength levels were retained to 650 C in a Ti-10Al-1Si alloy aged in the (alpha + alpha sub 2) phase field to yield optimum room temperature strength and ductility. The aging treatment precipitated a uniform distribution of alpha sub 2-particles such that, at room temperature, dislocations bypassed instead of shearing the particles at low strains. Specimens fractured at room temperature exhibited fine uniform dimples even for those aging conditions that imparted no macroscopic ductility. The main crack appeared to propagate through the planar slip bands that had cut through the alpha sub 2-particles. A two-step aging process produced a higher volume fraction of bimodally distributed alpha sub 2-particles that led to higher strength levels at elevated temperatures. Both for the single size and the bimodal alpha sub 2-particle distributions, elevated-temperature deformation structures consisted mainly of planar slip bands that sheared through the alpha sub 2-particles.

Transition Delay in Hypersonic Boundary Layers via Optimal Perturbations

NASA Technical Reports Server (NTRS)

Paredes, Pedro; Choudhari, Meelan M.; Li, Fei

2016-01-01

The effect of nonlinear optimal streaks on disturbance growth in a Mach 6 axisymmetric flow over a 7deg half-angle cone is investigated in an e ort to expand the range of available techniques for transition control. Plane-marching parabolized stability equations are used to characterize the boundary layer instability in the presence of azimuthally periodic streaks. The streaks are observed to stabilize nominally planar Mack mode instabilities, although oblique Mack mode disturbances are destabilized. Experimentally measured transition onset in the absence of any streaks correlates with an amplification factor of N = 6 for the planar Mack modes. For high enough streak amplitudes, the transition threshold of N = 6 is not reached by the Mack mode instabilities within the length of the cone, but subharmonic first mode instabilities, which are destabilized by the presence of the streaks, reach N = 6 near the end of the cone. These results suggest a passive flow control strategy of using micro vortex generators to induce streaks that would delay transition in hypersonic boundary layers.

Boundary control of anti-symmetric vibration of satellite with flexible appendages in planar motion with exponential stability

NASA Astrophysics Data System (ADS)

Rad, Hossein Kaviani; Salarieh, Hassan; Alasty, Aria; Vatankhah, Ramin

2018-06-01

In this research, we have investigated the planar maneuver of a flexible satellite with appendages anti-symmetric vibration. The hybrid governing equations are comprised of coupled partial and ordinary differential equations which are derived by employing Hamilton's principle. In this paper, control goals are the tracking desired pitch angle along with the flexible appendages vibration suppression simultaneously by using only one control torque which is applied to the central hub. The boundary control is proposed to fulfill these control aims; furthermore, this boundary control ensures that spillover instability phenomenon is eliminated, and in-domain sensors and actuators implement are excluded. Indeed, the proposed boundary control is able to stabilize an infinite number of vibration modes, which is one of the important benefits of the proposed control when it is considered that different factors including external disturbances and even the satellite maneuver can excite the various vibration modes of the flexible appendages and consequently the excitement of the high order vibration modes will be possible. Lyapunov's direct method is used to prove the exponential stability; moreover, this Proof is achieved in absence of any damping effect in modeling the vibrations of flexible appendages. In addition, the procedure for finding the boundary control coefficients which ensures the exponential stability is provided. Eventually, numerical simulations are presented to illustrate the effectiveness of the proposed boundary control.

Quantitative analysis of defects in silicon: Silicon sheet growth development for the large area silicon sheet task of the low cost solar array project

NASA Technical Reports Server (NTRS)

Natesh, R.; Smith, J. M.; Qidwai, H. A.

1978-01-01

The various steps involved in the chemical polishing and etching of silicon samples are described and the data on twins, grain boundaries and dislocation pits from fifty-three (53) samples are discussed.

A continuum dislocation dynamics framework for plasticity of polycrystalline materials

NASA Astrophysics Data System (ADS)

Askari, Hesam Aldin

The objective of this research is to investigate the mechanical response of polycrystals in different settings to identify the mechanisms that give rise to specific response observed in the deformation process. Particularly the large deformation of magnesium alloys and yield properties of copper in small scales are investigated. We develop a continuum dislocation dynamics framework based on dislocation mechanisms and interaction laws and implement this formulation in a viscoplastic self-consistent scheme to obtain the mechanical response in a polycrystalline system. The versatility of this method allows various applications in the study of problems involving large deformation, study of microstructure and its evolution, superplasticity, study of size effect in polycrystals and stochastic plasticity. The findings from the numerical solution are compared to the experimental results to validate the simulation results. We apply this framework to study the deformation mechanisms in magnesium alloys at moderate to fast strain rates and room temperature to 450 °C. Experiments for the same range of strain rates and temperatures were carried out to obtain the mechanical and material properties, and to compare with the numerical results. The numerical approach for magnesium is divided into four main steps; 1) room temperature unidirectional loading 2) high temperature deformation without grain boundary sliding 3) high temperature with grain boundary sliding mechanism 4) room temperature cyclic loading. We demonstrate the capability of our modeling approach in prediction of mechanical properties and texture evolution and discuss the improvement obtained by using the continuum dislocation dynamics method. The framework was also applied to nano-sized copper polycrystals to study the yield properties at small scales and address the observed yield scatter. By combining our developed method with a Monte Carlo simulation approach, the stochastic plasticity at small length scales was studied and the sources of the uncertainty in the polycrystalline structure are discussed. Our results suggest that the stochastic response is mainly because of a) stochastic plasticity due to dislocation substructure inside crystals and b) the microstructure of the polycrystalline material. The extent of the uncertainty is correlated to the "effective cell length" in the sampling procedure whether using simulations and experimental approach.

Zn-dopant dependent defect evolution in GaN nanowires.

PubMed

Yang, Bing; Liu, Baodan; Wang, Yujia; Zhuang, Hao; Liu, Qingyun; Yuan, Fang; Jiang, Xin

2015-10-21

Zn doped GaN nanowires with different doping levels (0, <1 at%, and 3-5 at%) have been synthesized through a chemical vapor deposition (CVD) process. The effect of Zn doping on the defect evolution, including stacking fault, dislocation, twin boundary and phase boundary, has been systematically investigated by transmission electron microscopy and first-principles calculations. Undoped GaN nanowires show a hexagonal wurtzite (WZ) structure with good crystallinity. Several kinds of twin boundaries, including (101¯3), (101¯1) and (202¯1), as well as Type I stacking faults (…ABABCBCB…), are observed in the nanowires. The increasing Zn doping level (<1 at%) induces the formation of screw dislocations featuring a predominant screw component along the radial direction of the GaN nanowires. At high Zn doping level (3-5 at%), meta-stable cubic zinc blende (ZB) domains are generated in the WZ GaN nanowires. The WZ/ZB phase boundary (…ABABACBA…) can be identified as Type II stacking faults. The density of stacking faults (both Type I and Type II) increases with increasing the Zn doping levels, which in turn leads to a rough-surface morphology in the GaN nanowires. First-principles calculations reveal that Zn doping will reduce the formation energy of both Type I and Type II stacking faults, favoring their nucleation in GaN nanowires. An understanding of the effect of Zn doping on the defect evolution provides an important method to control the microstructure and the electrical properties of p-type GaN nanowires.

Computational study of dislocation based mechanisms in FCC materials

NASA Astrophysics Data System (ADS)

Yellakara, Ranga Nikhil

Understanding the relationships between microstructures and properties of materials is a key to developing new materials with more suitable qualities or employing the appropriate materials in special uses. In the present world of material research, the main focus is on microstructural control to cost-effectively enhance properties and meet performance specifications. This present work is directed towards improving the fundamental understanding of the microscale deformation mechanisms and mechanical behavior of metallic alloys, particularly focusing on face centered cubic (FCC) structured metals through a unique computational methodology called three-dimensional dislocation dynamics (3D-DD). In these simulations, the equations of motion for dislocations are mathematically solved to determine the evolution and interaction of dislocations. Microstructure details and stress-strain curves are a direct observation in the simulation and can be used to validate experimental results. The effect of initial dislocation microstructure on the yield strength has been studied. It has been shown that dislocation density based crystal plasticity formulations only work when dislocation densities/numbers are sufficiently large so that a statistically accurate description of the microstructure can be obtainable. The evolution of the flow stress for grain sizes ranging from 0.5 to 10 mum under uniaxial tension was simulated using an improvised model by integrating dislocation pile-up mechanism at grain boundaries has been performed. This study showed that for a same initial dislocation density, the Hall--Petch relationship holds well at small grain sizes (0.5--2 mum), beyond which the yield strength remains constant as the grain size increases. Various dislocation-particle interaction mechanisms have been introduced and investigations were made on their effect on the uniaxial tensile properties. These studies suggested that increase in particle volume fraction and decrease in particle size has contributed to the strength of these alloys. This work has been successful of capturing complex dislocation mechanisms that involves interactions with particles during the deformation of particle hardened FCC alloys. Finally, the DD model has been extended into studying the cyclic behavior of FCC metallic alloys. This study showed that the strength as well as the cyclic hardening increases due to grain refinement and increase in particle volume fraction. It also showed that the cyclic deformation of ultra-fine grained (UFG) material have undergone cyclic softening at all plastic strain amplitudes. The results provided very useful quantitative information for developing future fatigue models.

The stationary sine-Gordon equation on metric graphs: Exact analytical solutions for simple topologies

NASA Astrophysics Data System (ADS)

Sabirov, K.; Rakhmanov, S.; Matrasulov, D.; Susanto, H.

2018-04-01

We consider the stationary sine-Gordon equation on metric graphs with simple topologies. Exact analytical solutions are obtained for different vertex boundary conditions. It is shown that the method can be extended for tree and other simple graph topologies. Applications of the obtained results to branched planar Josephson junctions and Josephson junctions with tricrystal boundaries are discussed.

Effects of gap junction inhibition on contraction waves in the murine small intestine in relation to coupled oscillator theory.

PubMed

Parsons, Sean P; Huizinga, Jan D

2015-02-15

Waves of contraction in the small intestine correlate with slow waves generated by the myenteric network of interstitial cells of Cajal. Coupled oscillator theory has been used to explain steplike gradients in the frequency (frequency plateaux) of contraction waves along the length of the small intestine. Inhibition of gap junction coupling between oscillators should lead to predictable effects on these plateaux and the wave dislocation (wave drop) phenomena associated with their boundaries. It is these predictions that we wished to test. We used a novel multicamera diameter-mapping system to measure contraction along 25- to 30-cm lengths of murine small intestine. There were typically two to three plateaux per length of intestine. Dislocations could be limited to the wavefronts immediately about the terminated wave, giving the appearance of a three-pronged fork, i.e., a fork dislocation; additionally, localized decreases in velocity developed across a number of wavefronts, ending with the terminated wave, which could appear as a fork, i.e., slip dislocations. The gap junction inhibitor carbenoxolone increased the number of plateaux and dislocations and decreased contraction wave velocity. In some cases, the usual frequency gradient was reversed, with a plateau at a higher frequency than its proximal neighbor; thus fork dislocations were inverted, and the direction of propagation was reversed. Heptanol had no effect on the frequency or velocity of contractions but did reduce their amplitude. To understand intestinal motor patterns, the pacemaker network of the interstitial cells of Cajal is best evaluated as a system of coupled oscillators. Copyright © 2015 the American Physiological Society.

Fat Plumes May Reflect the Complex Rheology of the Lower Mantle

NASA Astrophysics Data System (ADS)

Davaille, A.; Carrez, Ph.; Cordier, P.

2018-02-01

Recent tomographic imaging of the mantle below major hot spots shows slow seismic velocities extending down to the core-mantle boundary, confirming the existence of mantle plumes. However, these plumes are much thicker than previously thought. Using new laboratory experiments and scaling laws, we show that thermal plumes developing in a visco-plastic fluid present much larger diameters than plumes developing in a Newtonian fluid. Such a rheology requiring a yield stress is consistent with a lower mantle predominantly deforming by pure dislocation climb. Yield stress values between 1 and 10 MPa, implying dislocation densities between 108 and 1010 m-2, would be sufficient to reproduce the plumes morphology observed in tomographic images.

Computing arbitrary defect structures on arbitrary lattices on arbitrary geometries from arbitrary energies

NASA Astrophysics Data System (ADS)

Allen, Brian; Travesset, Alex

2004-03-01

Dislocations and disclinations play a fundamental role in the properties of two dimensional crystals. In this talk, it will be shown that a general computational framework can be developed by combining previous work of Seung and Nelson* and modern advances in objected oriented design. This allows separating the problem into independent classes such as: geometry (sphere, plane, torus..), lattice (triangular, square, etc..), type of defect (dislocation, disclinations, etc..), boundary conditions, type of order (crystalline, hexatic) or energy functional. As applications, the ground state of crystals in several geometries will be discussed. Experimental examples with colloidal particles will be shown. *S. Seung and D. Nelson, Phys. Rev. A 38, 1005 (1988)

Deformation of superplastic alloys at relatively low strain rates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grivas, D.

1978-02-01

The superplastic and sub-superplastic creep properties of Pb-Sn eutectic and Al-Zn eutectoid alloys were studied. Various thermomechanical treatments we tested to check the possibilities of whether the subsuperplastic deformation mechanism is affected by these treatments. All thermomechanical histories were found to reveal the same stress exponent, which is believed to be indicative of the predominant mechanism. The mechanical data in the low stress region lead us to suggest that dislocation glide is the predominant mechanism in this region. At higher stresses extensive grain boundary sliding takes place and the dislocation movement is directed to relieve the stress concentration developed bymore » the grain movement.« less

Geometric and boundary element method simulations of acoustic reflections from rough, finite, or non-planar surfaces

NASA Astrophysics Data System (ADS)

Rathsam, Jonathan

This dissertation seeks to advance the current state of computer-based sound field simulations for room acoustics. The first part of the dissertation assesses the reliability of geometric sound-field simulations, which are approximate in nature. The second part of the dissertation uses the rigorous boundary element method (BEM) to learn more about reflections from finite reflectors: planar and non-planar. Acoustical designers commonly use geometric simulations to predict sound fields quickly. Geometric simulation of reflections from rough surfaces is still under refinement. The first project in this dissertation investigates the scattering coefficient, which quantifies the degree of diffuse reflection from rough surfaces. The main result is that predicted reverberation time varies inversely with scattering coefficient if the sound field is nondiffuse. Additional results include a flow chart that enables acoustical designers to gauge how sensitive predicted results are to their choice of scattering coefficient. Geometric acoustics is a high-frequency approximation to wave acoustics. At low frequencies, more pronounced wave phenomena cause deviations between real-world values and geometric predictions. Acoustical designers encounter the limits of geometric acoustics in particular when simulating the low frequency response from finite suspended reflector panels. This dissertation uses the rigorous BEM to develop an improved low-frequency radiation model for smooth, finite reflectors. The improved low frequency model is suggested in two forms for implementation in geometric models. Although BEM simulations require more computation time than geometric simulations, BEM results are highly accurate. The final section of this dissertation uses the BEM to investigate the sound field around non-planar reflectors. The author has added convex edges rounded away from the source side of finite, smooth reflectors to minimize coloration of reflections caused by interference from boundary waves. Although the coloration could not be fully eliminated, the convex edge increases the sound energy reflected into previously nonspecular zones. This excess reflected energy is marginally audible using a standard of 20 dB below direct sound energy. The convex-edged panel is recommended for use when designers want to extend reflected energy spatially beyond the specular reflection zone of a planar panel.

Roof planes detection via a second-order variational model

NASA Astrophysics Data System (ADS)

Benciolini, Battista; Ruggiero, Valeria; Vitti, Alfonso; Zanetti, Massimo

2018-04-01

The paper describes a unified automatic procedure for the detection of roof planes in gridded height data. The procedure exploits the Blake-Zisserman (BZ) model for segmentation in both 2D and 1D, and aims to detect, to model and to label roof planes. The BZ model relies on the minimization of a functional that depends on first- and second-order derivatives, free discontinuities and free gradient discontinuities. During the minimization, the relative strength of each competitor is controlled by a set of weight parameters. By finding the minimum of the approximated BZ functional, one obtains: (1) an approximation of the data that is smoothed solely within regions of homogeneous gradient, and (2) an explicit detection of the discontinuities and gradient discontinuities of the approximation. Firstly, input data is segmented using the 2D BZ. The maps of data and gradient discontinuities are used to isolate building candidates and planar patches (i.e. regions with homogeneous gradient) that correspond to roof planes. Connected regions that can not be considered as buildings are filtered according to both patch dimension and distribution of the directions of the normals to the boundary. The 1D BZ model is applied to the curvilinear coordinates of boundary points of building candidates in order to reduce the effect of data granularity when the normals are evaluated. In particular, corners are preserved and can be detected by means of gradient discontinuity. Lastly, a total least squares model is applied to estimate the parameters of the plane that best fits the points of each planar patch (orthogonal regression with planar model). Refinement of planar patches is performed by assigning those points that are close to the boundaries to the planar patch for which a given proximity measure assumes the smallest value. The proximity measure is defined to account for the variance of a fitting plane and a weighted distance of a point from the plane. The effectiveness of the proposed procedure is demonstrated by means of its application to urban digital surface models characterized by different spatial resolutions. Results are presented and discussed along with some promising developments.

Deformation and spallation of a magnesium alloy under high strain rate loading

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, M.; Lu, L.; Li, C.

2016-04-01

We investigate deformation and damage of a magnesium alloy, AZ91, under high strain rate (similar to 10(5) s(-1)) loading via planar impact. The soft-recovered specimens are examined with electron back-scatter diffraction (EBSD). EBSD analysis reveals three types of twinning: {1012} extension, {10 (1) over bar1} contraction, and {10 (1) over bar1}-{10 (1) over bar2) double twinning, and their number density increases with increasing impact velocity. The extension twins dominate contraction and double twins in size and number. Dislocation densities of the recovered specimens are evaluated with x-ray diffraction, and increase with increasing impact velocity. X-ray tomography is used to resolvemore » three-dimensional microstructure of shock-recovered samples. The EBSD and tomography results demonstrate that the second phase, Mg17Al12, plays an important role in both deformation twinning and tensile cracking. Deformation twinning appears to be a common mechanism in deformation of magnesium alloys at low, medium and high strain rates, in addition to dislocation motion. (C) 2016 Elsevier B.V. All rights reserved.« less

The improvement of GaN-based LED grown on concave nano-pattern sapphire substrate with SiO2 blocking layer

NASA Astrophysics Data System (ADS)

Lin, Jyun-Hao; Huang, Shyh-Jer; Su, Yan-Kuin; Huang, Kai-Wen

2015-11-01

In contrast to convex nano-pattern sapphire substrates (NPSS), which are frequently used to fabricate high-quality nitride-based light-emitting diodes (LEDs), concave NPSS have been paid relatively less attention. In this study, a concave NPSS was fabricated, and its nitride epitaxial growth process was evaluated in a step by step manner. A SiO2 layer was used to avoid nucleation over the sidewall and bottom of the nano-patterns to reduce dislocation reformation. Traditional LED structures were grown on the NPSS layer to determine its influence on device performance. X-ray diffraction, etched pit density, inverse leakage current, and internal quantum efficiency (IQE) results showed that dislocations and non-radiative recombination centers are reduced by the NPSS constructed with a SiO2 blocking layer. An IQE twice that on a planar substrate was also achieved; such a high IQE significantly enhanced the external quantum efficiency of the resultant device. Taken together, the results demonstrate that the SiO2 blocking layer proposed in this work can enhance the performance of LEDs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marquis, Emmanuelle; Wirth, Brian; Was, Gary

Ferritic/martensitic (FM) steels such as HT-9, T-91 and NF12 with chromium concentrations in the range of 9-12 at.% Cr and high Cr ferritic steels (oxide dispersion strengthened steels with 12-18% Cr) are receiving increasing attention for advanced nuclear applications, e.g. cladding and duct materials for sodium fast reactors, pressure vessels in Generation IV reactors and first wall structures in fusion reactors, thanks to their advantages over austenitic alloys. Predicting the behavior of these alloys under radiation is an essential step towards the use of these alloys. Several radiation-induced phenomena need to be taken into account, including phase separation, solute clustering,more » and radiation-induced segregation or depletion (RIS) to point defect sinks. RIS at grain boundaries has raised significant interest because of its role in irradiation assisted stress corrosion cracking (IASCC) and corrosion of structural materials. Numerous observations of RIS have been reported on austenitic stainless steels where it is generally found that Cr depletes at grain boundaries, consistently with Cr atoms being oversized in the fcc Fe matrix. While FM and ferritic steels are also subject to RIS at grain boundaries, unlike austenitic steels, the behavior of Cr is less clear with significant scatter and no clear dependency on irradiation condition or alloy type. In addition to the lack of conclusive experimental evidence regarding RIS in F-M alloys, there have been relatively few efforts at modeling RIS behavior in these alloys. The need for predictability of materials behavior and mitigation routes for IASCC requires elucidating the origin of the variable Cr behavior. A systematic detailed high-resolution structural and chemical characterization approach was applied to ion-implanted and neutron-irradiated model Fe-Cr alloys containing from 3 to 18 at.% Cr. Atom probe tomography analyses of the microstructures revealed slight Cr clustering and segregation to dislocations and grain boundaries in the ion-irradiated alloys. More significant segregation was observed in the neutron irradiated alloys. For the more concentrated alloys, irradiation did not affect existing Cr segregation to grain boundaries and segregation to dislocation loops was not observed perhaps due to a change in the dislocation loop structure with increasing Cr concentration. Precipitation of α’ was observed in the neutron irradiated alloys containing over 9 at.% Cr. However ion irradiation appears to suppress the precipitation process. Initial low dose ion irradiation experiments strongly suggest a cascade recoil effect. The systematic analysis of grain boundary orientation on Cr segregation was significantly challenged by carbon contamination during ion irradiation or by existing carbon and therefore carbide formation at grain boundaries (sensitization). The combination of the proposed systematic experimental approach with atomistic modeling of diffusion processes directly addresses the programmatic need for developing and benchmarking predictive models for material degradation taking into account atomistic kinetics parameters« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Zijiao; Sheng, Hongwei; Wang, Zhangjie

Combinations of high strength and ductility are hard to attain in metals. Exceptions include materials exhibiting twinning-induced plasticity. To understand how the strength-ductility trade-off can be defeated, we apply in situ, and aberration-corrected scanning, transmission electron microscopy to examine deformation mechanisms in the medium-entropy alloy CrCoNi that exhibits one of the highest combinations of strength, ductility and toughness on record. Ab initio modelling suggests that it has negative stacking-fault energy at 0K and high propensity for twinning. With deformation we find that a three-dimensional (3D) hierarchical twin network forms from the activation of three twinning systems. This serves a dualmore » function: conventional twin-boundary (TB) strengthening from blockage of dislocations impinging on TBs, coupled with the 3D twin network which offers pathways for dislocation glide along, and cross-slip between, intersecting TB-matrix interfaces. The stable twin architecture is not disrupted by interfacial dislocation glide, serving as a continuous source of strength, ductility and toughness.« less

Super-strengthening and stabilizing with carbon nanotube harnessed high density nanotwins in metals by shock loading

PubMed Central

Lin, Dong; Saei, Mojib; Suslov, Sergey; Jin, Shengyu; Cheng, Gary J.

2015-01-01

CNTs reinforced metal composites has great potential due to their superior properties, such as light weight, high strength, low thermal expansion and high thermal conductivity. The current strengthening mechanisms of CNT/metal composite mainly rely on CNTs’ interaction with dislocations and CNT’s intrinsic high strength. Here we demonstrated that laser shock loading the CNT/metal composite results in high density nanotwins, stacking fault, dislocation around the CNT/metal interface. The composites exhibit enhanced strength with excellent stability. The results are interpreted by both molecular dynamics simulation and experiments. It is found the shock wave interaction with CNTs induces a stress field, much higher than the applied shock pressure, surrounding the CNT/metal interface. As a result, nanotwins were nucleated under a shock pressure much lower than the critical values to generate twins in metals. This hybrid unique nanostructure not only enhances the strength, but also stabilize the strength, as the nanotwin boundaries around the CNTs help pin the dislocation movement. PMID:26493533

Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models

NASA Technical Reports Server (NTRS)

Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.

2012-01-01

A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.

A spectral approach for discrete dislocation dynamics simulations of nanoindentation

NASA Astrophysics Data System (ADS)

Bertin, Nicolas; Glavas, Vedran; Datta, Dibakar; Cai, Wei

2018-07-01

We present a spectral approach to perform nanoindentation simulations using three-dimensional nodal discrete dislocation dynamics. The method relies on a two step approach. First, the contact problem between an indenter of arbitrary shape and an isotropic elastic half-space is solved using a spectral iterative algorithm, and the contact pressure is fully determined on the half-space surface. The contact pressure is then used as a boundary condition of the spectral solver to determine the resulting stress field produced in the simulation volume. In both stages, the mechanical fields are decomposed into Fourier modes and are efficiently computed using fast Fourier transforms. To further improve the computational efficiency, the method is coupled with a subcycling integrator and a special approach is devised to approximate the displacement field associated with surface steps. As a benchmark, the method is used to compute the response of an elastic half-space using different types of indenter. An example of a dislocation dynamics nanoindentation simulation with complex initial microstructure is presented.

Modelling of creep curves of Ni3Ge single crystals

NASA Astrophysics Data System (ADS)

Starenchenko, V. A.; Starenchenko, S. V.; Pantyukhova, O. D.; Solov'eva, Yu V.

2015-01-01

In this paper the creep model of alloys with L12 superstructure is presented. The creep model is based on the idea of the mechanisms superposition connected with the different elementary deformation processes. Some of them are incident to the ordered structure L12 (anomalous mechanisms), others are typical to pure metals with the fcc structure (normal mechanisms): the accumulation of thermal APBs by means of the intersection of moving dislocations; the formation of APB tubes; the multiplication of superdislocations; the movement of single dislocations; the accumulation of point defects, such as vacancies and interstitial atoms; the accumulation APBs at the climb of edge dislocations. This model takes into account the experimental facts of the wetting antiphase boundaries and emergence of the disordered phase within the ordered phase. The calculations of the creep curves are performed under different conditions. This model describes different kinds of the creep curves and demonstrates the important meaning of the deformation superlocalisation leading to the inverse creep. The experimental and theoretical results coincide rather well.

Determining the mechanical constitutive properties of metals as a function of strain rate and temperature: A combined experimental and modeling approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

I. M. Robertson; A. Beaudoin; J. Lambros

2004-01-05

OAK-135 Development and validation of constitutive models for polycrystalline materials subjected to high strain rate loading over a range of temperatures are needed to predict the response of engineering materials to in-service type conditions (foreign object damage, high-strain rate forging, high-speed sheet forming, deformation behavior during forming, response to extreme conditions, etc.). To account accurately for the complex effects that can occur during extreme and variable loading conditions, requires significant and detailed computational and modeling efforts. These efforts must be closely coupled with precise and targeted experimental measurements that not only verify the predictions of the models, but also providemore » input about the fundamental processes responsible for the macroscopic response. Achieving this coupling between modeling and experimentation is the guiding principle of this program. Specifically, this program seeks to bridge the length scale between discrete dislocation interactions with grain boundaries and continuum models for polycrystalline plasticity. Achieving this goal requires incorporating these complex dislocation-interface interactions into the well-defined behavior of single crystals. Despite the widespread study of metal plasticity, this aspect is not well understood for simple loading conditions, let alone extreme ones. Our experimental approach includes determining the high-strain rate response as a function of strain and temperature with post-mortem characterization of the microstructure, quasi-static testing of pre-deformed material, and direct observation of the dislocation behavior during reloading by using the in situ transmission electron microscope deformation technique. These experiments will provide the basis for development and validation of physically-based constitutive models, which will include dislocation-grain boundary interactions for polycrystalline systems. One aspect of the program will involve the dire ct observation of specific mechanisms of micro-plasticity, as these will indicate the boundary value problem that should be addressed. This focus on the pre-yield region in the quasi-static effort (the elasto-plastic transition) is also a tractable one from an experimental and modeling viewpoint. In addition, our approach will minimize the need to fit model parameters to experimental data to obtain convergence. These are critical steps to reach the primary objective of simulating and modeling material performance under extreme loading conditions. In this annual report, we describe the progress made in the first year of this program.« less

Dislocation Decorrelation and Relationship to Deformation Microtwins during Creep of a Gamma’ Precipitate Strengthened Ni-based Superalloy

DTIC Science & Technology

2011-11-01

Deformation is highly localized around stress concentrators such as carbides, borides and serrated grain boundaries, which act as sources of a/2h110i...highly localized around stress concentrators such as carbides, borides and serrated grain boundaries, which act as sources of a/2h110i matrix-type...phase at different thicknesses. 7328 R.R. Unocic et al. / Acta Materialia 59 (2011) 7325–7339 the image. A number of carbide and/or boride phases are

Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation.

PubMed

Yamakov, V; Wolf, D; Phillpot, S R; Mukherjee, A K; Gleiter, H

2004-01-01

Molecular-dynamics simulations have recently been used to elucidate the transition with decreasing grain size from a dislocation-based to a grain-boundary-based deformation mechanism in nanocrystalline f.c.c. metals. This transition in the deformation mechanism results in a maximum yield strength at a grain size (the 'strongest size') that depends strongly on the stacking-fault energy, the elastic properties of the metal, and the magnitude of the applied stress. Here, by exploring the role of the stacking-fault energy in this crossover, we elucidate how the size of the extended dislocations nucleated from the grain boundaries affects the mechanical behaviour. Building on the fundamental physics of deformation as exposed by these simulations, we propose a two-dimensional stress-grain size deformation-mechanism map for the mechanical behaviour of nanocrystalline f.c.c. metals at low temperature. The map captures this transition in both the deformation mechanism and the related mechanical behaviour with decreasing grain size, as well as its dependence on the stacking-fault energy, the elastic properties of the material, and the applied stress level.

Diffuse-interface polycrystal plasticity: expressing grain boundaries as geometrically necessary dislocations

NASA Astrophysics Data System (ADS)

Admal, Nikhil Chandra; Po, Giacomo; Marian, Jaime

2017-12-01

The standard way of modeling plasticity in polycrystals is by using the crystal plasticity model for single crystals in each grain, and imposing suitable traction and slip boundary conditions across grain boundaries. In this fashion, the system is modeled as a collection of boundary-value problems with matching boundary conditions. In this paper, we develop a diffuse-interface crystal plasticity model for polycrystalline materials that results in a single boundary-value problem with a single crystal as the reference configuration. Using a multiplicative decomposition of the deformation gradient into lattice and plastic parts, i.e. F( X,t)= F L( X,t) F P( X,t), an initial stress-free polycrystal is constructed by imposing F L to be a piecewise constant rotation field R 0( X), and F P= R 0( X)T, thereby having F( X,0)= I, and zero elastic strain. This model serves as a precursor to higher order crystal plasticity models with grain boundary energy and evolution.

Lubrication theory for a random fibrous medium

NASA Astrophysics Data System (ADS)

Mirbod, Parisa; Andreopoulos, Yiannis; Weinbaum, Sheldon

2007-11-01

In the classical theory for a slipper bearing one examines the relative motion of an inclined planar surface and a horizontal planar surface. The solution for the pressure distribution and lift force are independent of which boundary is moving and there is an optimum tilt k=h1/h2=2.2 for maximum lift. This symmetry is lost if the intervening space is filled with a soft porous fibrous material. In this paper the generalized Reynolds equation derived in Feng and Weinbaum (2000) J. Fluid Mech. 422:281 is extended to treat a random fiber matrix satisfying the widely used Carman-Kozeny equation. We show that the solutions are strikingly different depending on whether a) the inclined upper boundary moves or b) the upper boundary is stationary and the horizontal lower boundary moves beneath it. The behavior depends critically on the value of the dimensionless fiber interaction layer thickness α=H/√Kp . In a) the pressure and lift force increase as 2̂ and asymptotically approach a limiting behavior for large values of α since the fluid is pushed forward by the tilt of the upper boundary. In b) the pressure and lift force decay as &-2circ; since the fiber interaction layer thickness decreases and the amount of fluid dragged though the fluid gap decreases as α increases and vanishes for α>> 1.

An open canvas--2D materials with defects, disorder, and functionality.

PubMed

Zou, Xiaolong; Yakobson, Boris I

2015-01-20

CONSPECTUS: While some exceptional properties are unique to graphene only (its signature Dirac-cone gapless dispersion, carrier mobility, record strength), other features are common to other two-dimensional materials. The broader family "beyond graphene" offers greater choices to be explored and tailored for various applications. Transition metal dichalcogenides (TMDCs), hexagonal boron nitride (h-BN), and 2D layers of pure elements, like phosphorus or boron, can complement or even surpass graphene in many ways and uses, ranging from electronics and optoelectronics to catalysis and energy storage. Their availability greatly relies on chemical vapor deposition growth of large samples, which are highly polycrystalline and include interfaces such as edges, heterostructures, and grain boundaries, as well as dislocations and point defects. These imperfections do not always degrade the material properties, but they often bring new physics and even useful functionality. It turns particularly interesting in combination with the sheer openness of all 2D sheets, fully exposed to the environment, which, as we show herein, can change and tune the defect structures and consequently all their qualities, from electronic levels, conductivity, magnetism, and optics to structural mobility of dislocations and catalytic activities. In this Account, we review our progress in understanding of various defects. We begin by expressing the energy of an arbitrary graphene edge analytically, so that the environment is regarded by "chemical phase shift". This has profound implications for graphene and carbon nanotube growth. Generalization of this equation to heteroelemental BN gives a method to determine the energy for arbitrary edges of BN, depending on the partial chemical potentials. This facilitates the tuning of the morphology and electronic and magnetic properties of pure BN or hybrid BN|C systems. Applying a similar method to three-atomic-layer TMDCs reveals more diverse edge structures for thermodynamically stable flakes. Moreover, CVD samples show new types of edge reconstruction, providing insight into the nonequilibrium growth process. Combining dislocation theory with first-principles computations, we could predict the dislocation cores for BN and TMDC and reveal their variable chemical makeup. This lays the foundation for the unique sensitivity to ambient conditions. For example, partial occupation of the defect states for dislocations in TMDCs renders them intrinsically magnetic. The exchange coupling between electrons from neighboring dislocations in grain boundaries further makes them half-metallic, which may find its applications in spintronics. Finally, brief discussion of monoelemental 2D-layer phosphorus and especially the structures and growth routes of 2D boron shows how theoretical assessment can help the quest for new synthetic routes.

Interactions at the planar Ag3Sn/liquid Sn interface under ultrasonic irradiation.

PubMed

Shao, Huakai; Wu, Aiping; Bao, Yudian; Zhao, Yue; Liu, Lei; Zou, Guisheng

2017-11-01

The interactions at the interface between planar Ag 3 Sn and liquid Sn under ultrasonic irradiation were investigated. An intensive thermal grooving process occurred at Ag 3 Sn grain boundaries due to ultrasonic effects. Without ultrasonic application, planar shape of Ag 3 Sn layer gradually evolved into scalloped morphology after the solid-state Sn melting, due to a preferential dissolution of the intermetallic compounds from the regions at grain boundaries, which left behind the grooves embedding in the Ag 3 Sn layer. Under the effect of ultrasonic, stable grooves could be rapidly generated within an extremely short time (<10s) that was far less than the traditional soldering process (>10min). In addition, the deepened grooves leaded to the formation of necks at the roots of Ag 3 Sn grains, and further resulted in the strong detachment of intermetallic grains from the substrate. The intensive thermal grooving could promote the growth of Ag 3 Sn grains in the vertical direction but restrain their coarsening in the horizontal direction, consequently, an elongated morphology was presented. All these phenomena could be attributed to the acoustic cavitation and streaming effects of ultrasonic vibration. Copyright © 2017 Elsevier B.V. All rights reserved.

Softening due to Grain Boundary Cavity Formation and its Competition with Hardening in Helium Implanted Nanocrystalline Tungsten

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cunningham, W. Streit; Gentile, Jonathan M.; El-Atwani, Osman

The unique ability of grain boundaries to act as effective sinks for radiation damage plays a significant role in nanocrystalline materials due to their large interfacial area per unit volume. Leveraging this mechanism in the design of tungsten as a plasma-facing material provides a potential pathway for enhancing its radiation tolerance under fusion-relevant conditions. In this study, we explore the impact of defect microstructures on the mechanical behavior of helium ion implanted nanocrystalline tungsten through nanoindentation. Softening was apparent across all implantation temperatures and attributed to bubble/cavity loaded grain boundaries suppressing the activation barrier for the onset of plasticity viamore » grain boundary mediated dislocation nucleation. An increase in fluence placed cavity induced grain boundary softening in competition with hardening from intragranular defect loop damage, thus signaling a new transition in the mechanical behavior of helium implanted nanocrystalline tungsten.« less

Softening due to Grain Boundary Cavity Formation and its Competition with Hardening in Helium Implanted Nanocrystalline Tungsten

DOE PAGES

Cunningham, W. Streit; Gentile, Jonathan M.; El-Atwani, Osman; ...

2018-02-13

The unique ability of grain boundaries to act as effective sinks for radiation damage plays a significant role in nanocrystalline materials due to their large interfacial area per unit volume. Leveraging this mechanism in the design of tungsten as a plasma-facing material provides a potential pathway for enhancing its radiation tolerance under fusion-relevant conditions. In this study, we explore the impact of defect microstructures on the mechanical behavior of helium ion implanted nanocrystalline tungsten through nanoindentation. Softening was apparent across all implantation temperatures and attributed to bubble/cavity loaded grain boundaries suppressing the activation barrier for the onset of plasticity viamore » grain boundary mediated dislocation nucleation. An increase in fluence placed cavity induced grain boundary softening in competition with hardening from intragranular defect loop damage, thus signaling a new transition in the mechanical behavior of helium implanted nanocrystalline tungsten.« less

Shear response of Σ3{112} twin boundaries in face-centered-cubic metals

NASA Astrophysics Data System (ADS)

Wang, J.; Misra, A.; Hirth, J. P.

2011-02-01

Molecular statics and dynamics simulations were used to study the mechanisms of sliding and migration of Σ3{112} incoherent twin boundaries (ITBs) under applied shear acting in the boundary in the face-centered-cubic (fcc) metals, Ag, Cu, Pd, and Al, of varying stacking fault energies. These studies revealed that (i) ITBs can dissociate into two phase boundaries (PBs), bounding the hexagonal 9R phase, that contain different arrays of partial dislocations; (ii) the separation distance between the two PBs scales inversely with increasing stacking fault energy; (iii) for fcc metals with low stacking fault energy, one of the two PBs migrates through the collective glide of partials, referred to as the phase-boundary-migration (PBM) mechanism; (iv) for metals with high stacking energy, ITBs experience a coupled motion (migration and sliding) through the glide of interface disconnections, referred to as the interface-disconnection-glide (IDG) mechanism.

Transition from poor ductility to room-temperature superplasticity in a nanostructured aluminum alloy.

PubMed

Edalati, Kaveh; Horita, Zenji; Valiev, Ruslan Z

2018-04-30

Recent developments of nanostructured materials with grain sizes in the nanometer to submicrometer range have provided ground for numerous functional properties and new applications. However, in terms of mechanical properties, bulk nanostructured materials typically show poor ductility despite their high strength, which limits their use for structural applications. The present article shows that the poor ductility of nanostructured alloys can be changed to room-temperature superplastisity by a transition in the deformation mechanism from dislocation activity to grain-boundary sliding. We report the first observation of room-temperature superplasticity (over 400% tensile elongations) in a nanostructured Al alloy by enhanced grain-boundary sliding. The room-temperature grain-boundary sliding and superplasticity was realized by engineering the Zn segregation along the Al/Al boundaries through severe plastic deformation. This work introduces a new boundary-based strategy to improve the mechanical properties of nanostructured materials for structural applications, where high deformability is a requirement.

Investigation into nanoscratching mechanical response of AlCrCuFeNi high-entropy alloys using atomic simulations

NASA Astrophysics Data System (ADS)

Wang, Zining; Li, Jia; Fang, QiHong; Liu, Bin; Zhang, Liangchi

2017-09-01

The mechanical behaviors and deformation mechanisms of scratched AlCrCuFeNi high entropy alloys (HEAs) have been studied by molecular dynamics (MD) simulations, in terms of the scratching forces, atomic strain, atomic displacement, microstructural evolution and dislocation density. The results show that the larger tangential and normal forces and higher friction coefficient take place in AlCrCuFeNi HEA due to its outstanding strength and hardness, and high adhesion and fracture toughness over the pure metal materials. Moreover, the stacking fault energy (SFE) in HEA increases the probability to initiate dislocation and twinning, which is conducive to the formation of complex deformation modes. Compared to the single element metal workpieces, the segregation potency of solutes into twinning boundary (TB) is raised due to the decreasing segregation energy of TB, resulting in the stronger solute effects on improving twinning properties for HEA workpiece. The higher dislocation density and the more activated slipping planes lead to the outstanding plasticity of AlCrCuFeNi HEA. The solute atoms as barriers to hinder the motion of dislocation and the severe lattice distortion to suppress the free slipping of dislocation are significantly stronger obstacles to strengthen HEA. The excellent comprehensive scratching properties of the bulk AlCrCuFeNi HEAs are associated with the combined effects of multiple strengthening mechanisms, such as dislocation strengthening, deformation twinning strengthening as well as solute strengthening. This work provides a basis for further understanding and tailoring SFE in mechanical properties and deformation mechanism of HEAs, which maybe facilitate the design and preparation of new HEAs with high performance.

Mechanism of Dynamic Strain Aging in a Niobium-Stabilized Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Zhou, Hongwei; Bai, Fengmei; Yang, Lei; Wei, Hailian; Chen, Yan; Peng, Guosheng; He, Yizhu

2018-04-01

Dynamic strain aging (DSA) behavior of a niobium (Nb)-stabilized austenitic stainless steel (TP347H) was studied from room temperature (RT) to 973 K via tensile testing, transmission electron microscopy (TEM), and internal friction (IF) measurements. The DSA effect is nearly negligible from 573 K to 673 K, and it becomes significant at temperatures between 773 K and 873 K with strain rates of 3 × 10-3 s-1, 8 × 10-4 s-1, and 8 × 10-5 s-1, respectively. The results indicate that a dislocation planar slip is dominant in the strong DSA regime. The Snoek-like peak located at 625 K is highly sensitive to the diffusion of free carbon (C) atoms in solid solution. C-Nb octahedrons are formed by C chemical affinity to substitutional Nb solute atoms. Octahedron structure is very stable and captures most free C atoms and inhibits DSA at low tensile test temperatures of 573 K to 673 K. At high test temperatures in the range from 773 K to 873 K, C-Nb octahedrons break up and release free C and Nb atoms, resulting in the stronger Snoek-like peak. The interaction between C atoms and dislocations is responsible for DSA at low temperatures ranging from 573 K to 673 K. At higher temperature of 773 K to 873 K, the Cr and Nb atoms lock the dislocations, and this formation contributes to DSA.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Yongsoo; Chen, Chien-Chun; Scott, M. C.

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling ‘real’ materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily onmore » average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. The work presented here combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure–property relationships at the fundamental level.« less

Deciphering chemical order/disorder and material properties at the single-atom level.

PubMed

Yang, Yongsoo; Chen, Chien-Chun; Scott, M C; Ophus, Colin; Xu, Rui; Pryor, Alan; Wu, Li; Sun, Fan; Theis, Wolfgang; Zhou, Jihan; Eisenbach, Markus; Kent, Paul R C; Sabirianov, Renat F; Zeng, Hao; Ercius, Peter; Miao, Jianwei

2017-02-01

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling 'real' materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily on average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. This work combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure-property relationships at the fundamental level.

Effect of the Size of Al3(Sc,Zr) Precipitates on the Structure of Multi-Directionally Isothermally Forged Al-Mg-Sc-Zr Alloy

NASA Astrophysics Data System (ADS)

Sitdikov, O. Sh.; Avtokratova, E. V.; Mukhametdinova, O. E.; Garipova, R. N.; Markushev, M. V.

2017-12-01

The effect of Al3(Sc,Zr) dispersoids on the evolution of the cast Al-Mg-Sc-Zr alloy structure under multi-directional isothermal forging (MIF) has been investigated. The alloy, which has an equiaxed grain structure with a grain size of 25 μm and contains dispersoids 5-10 and 20-50 nm in size after onestage (at 360°C for 6 h) and two-stage (360°C for 6 h + 520°C for 1 h) annealing, respectively, was deformed at 325°C ( 0.65 T m) up to cumulative strains of e = 8.4. In the initial stages of MIF, new fine (sub)grains surrounded by low-angle and high-angle boundaries (HABs) were formed near the initial grain boundaries. With increasing strain, the volume fraction and misorientation of these crystallites increased, which led to the replacement of a coarse-grained structure with a fine-grained one with a grain size of 1.5-2.0 μm. Dynamic recrystallization occurred in accordance to a continuous mechanism and was controlled by the interaction of lattice dislocations and/or (sub)grain boundaries with dispersoids that effectively inhibited the migration of boundaries, as well as the rearrangement of lattice dislocations and their annihilation. The particle size and the density of their distribution significantly affected the parameters of the evolved structure; in an alloy with smaller particles, a structure with a smaller grain size and a larger HAB fraction developed.

Subgrain Rotation Recrystallization During Shearing: Insights From Full-Field Numerical Simulations of Halite Polycrystals

NASA Astrophysics Data System (ADS)

Gomez-Rivas, E.; Griera, A.; Llorens, M.-G.; Bons, P. D.; Lebensohn, R. A.; Piazolo, S.

2017-11-01

We present, for the first time, results of full-field numerical simulations of subgrain rotation recrystallization of halite polycrystals during simple shear deformation. The series of simulations show how microstructures are controlled by the competition between (i) grain size reduction by creep by dislocation glide and (ii) intracrystalline recovery encompassing subgrain coarsening by coalescence through rotation and alignment of the lattices of neighboring subgrains. A strong grain size reduction develops in models without intracrystalline recovery, as a result of the formation of high-angle grain boundaries when local misorientations exceed 15°. The activation of subgrain coarsening associated with recovery decreases the stored strain energy and results in grains with low intracrystalline heterogeneities. However, this type of recrystallization does not significantly modify crystal preferred orientations. Lattice orientation and grain boundary maps reveal that this full-field modeling approach is able to successfully reproduce the evolution of dry halite microstructures from laboratory deformation experiments, thus opening new opportunities in this field of research. We demonstrate how the mean subgrain boundary misorientations can be used to estimate the strain accommodated by dislocation glide using a universal scaling exponent of about 2/3, as predicted by theoretical models. In addition, this strain gauge can be potentially applied to estimate the intensity of intracrystalline recovery, associated with temperature, using quantitative crystallographic analyses in areas with strain gradients.

Formation of nano-laminated structures in a dry sliding wear-induced layer under different wear mechanisms of 20CrNi2Mo steel

NASA Astrophysics Data System (ADS)

Yin, Cun-hong; Liang, Yi-long; Jiang, Yun; Yang, Ming; Long, Shao-lei

2017-11-01

The microstructures of 20CrNi2Mo steel underneath the contact surface were examined after dry sliding. Scanning Electronic Microscopy (SEM), Transmission Electron Microscopy (TEM), Electron Backscattered Diffraction (EBSD) and an ultra-micro-hardness tester were used to characterize the worn surface and dry sliding wear-induced layer. Martensite laths were ultra-refined due to cumulative strains and a large strain gradient that occurred during cyclic loading in wear near the surface. The microstructure evolution in dominant abrasive wear differs from that in adhesive wear. In dominant abrasive wear, only bent martensite laths with high-density deformation dislocations were observed. In contrast, in dominant adhesive wear, gradient structures were formed along the depth from the wear surface. Cross-sectional TEM foils were prepared in a focused ion beam (FIB) to observe the gradient structures in a dry sliding wear-induced layer at depths of approximately 1-5 μm and 5-20 μm. The gradient structures contained nano-laminated structures with an average thickness of 30-50 nm and bent martensite laths. We found that the original martensite laths coordinated with the strain energy and provided origin boundaries for the formation of gradient structures. Geometrically necessary boundaries (GNBs) and isolated dislocation boundaries (IDBs) play important roles in forming the nano-laminated structures.

Dislocation models of interseismic deformation in the western United States

USGS Publications Warehouse

Pollitz, F.F.; McCrory, P.; Svarc, J.; Murray, J.

2008-01-01

The GPS-derived crustal velocity field of the western United States is used to construct dislocation models in a viscoelastic medium of interseismic crustal deformation. The interseismic velocity field is constrained by 1052 GPS velocity vectors spanning the ???2500-km-long plate boundary zone adjacent to the San Andreas fault and Cascadia subduction zone and extending ???1000 km into the plate interior. The GPS data set is compiled from U.S. Geological Survey campaign data, Plate Boundary Observatory data, and the Western U.S. Cordillera velocity field of Bennett et al. (1999). In the context of viscoelastic cycle models of postearthquake deformation, the interseismic velocity field is modeled with a combination of earthquake sources on ???100 known faults plus broadly distributed sources. Models that best explain the observed interseismic velocity field include the contributions of viscoelastic relaxation from faulting near the major plate margins, viscoelastic relaxation from distributed faulting in the plate interior, as well as lateral variations in depth-averaged rigidity in the elastic lithosphere. Resulting rigidity variations are consistent with reduced effective elastic plate thickness in a zone a few tens of kilometers wide surrounding the San Andreas fault (SAF) system. Primary deformation characteristics are captured along the entire SAF system, Eastern California Shear Zone, Walker Lane, the Mendocino triple junction, the Cascadia margin, and the plate interior up to ???1000 km from the major plate boundaries.

Sequence of Stages in the Microstructure Evolution in Copper under Mild Reciprocating Tribological Loading.

PubMed

Greiner, Christian; Liu, Zhilong; Strassberger, Luis; Gumbsch, Peter

2016-06-22

Tailoring the surface properties of a material for low friction and little wear has long been a goal of tribological research. Since the microstructure of the material under the contact strongly influences tribological performance, the ability to control this microstructure is thereby of key importance. However, there is a significant lack of knowledge about the elementary mechanisms of microstructure evolution under tribological load. To cover different stages of this microstructure evolution, high-purity copper was investigated after increasing numbers of sliding cycles of a sapphire sphere in reciprocating motion. Scanning electron and focused ion beam (FIB) microscopy were applied to monitor the microstructure changes. A thin tribologically deformed layer which grew from tens of nanometers to several micrometers with increasing number of cycles was observed in cross-sections. By analyzing dislocation structures and local orientation changes in the cross-sectional areas, dislocation activity, the occurrence of a distinct dislocation trace line, and the emergence of new subgrain boundaries could be observed at different depths. These results strongly suggest that dislocation self-organization is a key elementary mechanism for the microstructure evolution under a tribological load. The distinct elementary processes at different stages of sliding identified here will be essential for the future modeling of the microstructure evolution in tribological contacts.

Role of fluttering dislocations in the thermal interface resistance between a silicon crystal and plastic solid 4He

NASA Astrophysics Data System (ADS)

Amrit, Jay; Ramiere, Aymeric; Volz, Sebastian

2018-01-01

A quantum solid (solid 4He) in contact with a classical solid defines a new class of interfaces. In addition to its quantum nature, solid 4He is indeed a very plastic medium. We examine the thermal interface resistance upon solidification of superfluid 4He in contact with a silicon crystal surface (111) and show that dislocations play a crucial role in the thermal interface transport. The growth of solid 4He and the measurements are conducted at the minimum of the melting curve of helium (0.778 K and ˜25 bar ). The results display a first-order transition in the Kapitza resistance from a value of RK ,L=(80 ±8 ) c m2K /W at a pressure of 24.5 bar to a value of RK ,S=(41.7 ±8 ) c m2K /W after the formation of solid helium at ˜25.2 bar . The drop in RK ,S is only of a factor of ˜2 , although transverse phonon modes in solid 4He now participate in heat transmission at the interface. We provide an explanation for the measured RK ,S by considering the interaction of thermal phonons with vibrating dislocations in solid 4He. We demonstrate that this mechanism, also called fluttering, induces a thermal resistance RF l∝NdT-6 , where T is the temperature and Nd is the density of dislocations. We estimate that for dislocation densities on the order of ˜107c m-2 , RF l predominates over the boundary resistance RK ,S. These fundamental findings shed light on the role of dislocations and provide a quantitative explanation for previous experiments which showed no measurable change in the Kapitza resistance between Cu and superfluid 4He upon solidification of the latter. This demonstrates the possibility of using dislocations as an additional means to tailor thermal resistances at interfaces, formed especially with a plastic material.

Basal-plane dislocations in bilayer graphene - Peculiarities in a quasi-2D material

NASA Astrophysics Data System (ADS)

Butz, Benjamin

2015-03-01

Dislocations represent one of the most fascinating and fundamental concepts in materials science. First and foremost, they are the main carriers of plastic deformation in crystalline materials. Furthermore, they can strongly alter the local electronic or optical properties of semiconductors and ionic crystals. In layered crystals like graphite dislocation movement is restricted to the basal plane. Thus, those basal-plane dislocations cannot escape enabling their confinement in between only two atomic layers of the material. So-called bilayer graphene is the thinnest imaginable quasi-2D crystal to explore the nature and behavior of dislocations under such extreme boundary conditions. Robust graphene membranes derived from epitaxial graphene on SiC provide an ideal platform for their investigation. The presentation will give an insight in the direct observation of basal-plane partial dislocations by transmission electron microscopy and their detailed investigation by diffraction contrast analysis and atomistic simulations. The investigation reveals striking size effects. First, the absence of stacking fault energy, a unique property of bilayer graphene, leads to a characteristic dislocation pattern, which corresponds to an alternating AB <--> BA change of the stacking order. Most importantly, our experiments in combination with atomistic simulations reveal a pronounced buckling of the bilayer graphene membrane, which directly results from accommodation of strain. In fact, the buckling completely changes the strain state of the bilayer graphene and is of key importance for its electronic/spin transport properties. Due to the high degree of disorder in our quasi-2D material it is one of the very few examples for a perfect linear magnetoresistance, i.e. the linear dependency of the in-plane electrical resistance on a magnetic field applied perpendicular to the graphene sheet up to field strengths of more than 60 T. This research is financed by the German Research Foundation through the SFB 953 ``Synthetic Carbon Allotropes.''

Holographic heat current as Noether current

NASA Astrophysics Data System (ADS)

Liu, Hai-Shan; Lü, H.; Pope, C. N.

2017-09-01

We employ the Noether procedure to derive a general formula for the radially conserved heat current in AdS planar black holes with certain transverse and traceless perturbations, for a general class of gravity theories. For Einstein gravity, the general higher-order Lovelock gravities and also a class of Horndeski gravities, we derive the boundary stress tensor and show that the resulting boundary heat current matches precisely the bulk Noether current.

Investigation of Gas Seeding for Planar Laser-Induced Fluorescence in Hypersonic Boundary Layers

NASA Technical Reports Server (NTRS)

Arisman, C. J.; Johansen, C. T.; Bathel, B. F.; Danehy, P. M.

2015-01-01

Numerical simulations of the gas-seeding strategies required for planar laser-induced fluorescence in a Mach 10 (approximately Mach 8.2 postshock) airflow were performed. The work was performed to understand and quantify the adverse effects associated with gas seeding and to assess various types of seed gas that could potentially be used in future experiments. In prior experiments, NO and NO2 were injected through a slot near the leading edge of a flatplate wedge model used in NASA Langley Research Center's 31 in. Mach 10 air tunnel facility. In this paper, nitric oxide, krypton, and iodine gases were simulated at various injection rates. Simulations showing the deflection of the velocity boundary layer for each of the cases are presented. Streamwise distributions of velocity and concentration boundary-layer thicknesses, as well as vertical distributions of velocity, temperature, and mass distributions, are presented for each of the cases. A comparison between simulated streamwise velocity profiles and experimentally obtained molecular tagging velocimetry profiles using a nitric oxide seeding strategy is performed to verify the influence of such a strategy on the boundary layer. The relative merits of the different seeding strategies are discussed. The results from a custom solver based on OpenFOAM version 2.2.1 are compared against results obtained from ANSYS® Fluent version 6.3.

Creep substructure formation in sodium chloride single crystals in the power law and exponential creep regimes

NASA Technical Reports Server (NTRS)

Raj, S. V.; Pharr, G. M.

1989-01-01

Creep tests conducted on NaCl single crystals in the temperature range from 373 to 1023 K show that true steady state creep is obtained only above 873 K when the ratio of the applied stress to the shear modulus is less than or equal to 0.0001. Under other stress and temperature conditions, corresponding to both power law and exponential creep, the creep rate decreases monotonically with increasing strain. The transition from power law to exponential creep is shown to be associated with increases in the dislocation density, the cell boundary width, and the aspect ratio of the subgrains along the primary slip planes. The relation between dislocation structure and creep behavior is also assessed.

Chaotic non-planar vibrations of the thin elastica. Part I: Experimental observation of planar instability

NASA Astrophysics Data System (ADS)

Cusumano, J. P.; Moon, F. C.

1995-01-01

In this two-part paper, the results of an investigation into the non-linear dynamics of a flexible cantilevered rod (the elastica) with a thin rectangular cross-section are presented. An experimental examination of the dynamics of the elastica over a broad parameter range forms the core of Part I. In Part II, the experimental work is related to a theoretical study of the mechanics of the elastica, and the study of a two-degree-of-freedom model obtained by modal projection. The experimental system used in this investigation is a rod with clamped-free boundary conditions, forced by sinusoidally displacing the clamped end. Planar periodic motions of the driven elastica are shown to lose stability at distinct resonant wedges, and the resulting motions are shown in general to be non-planar, chaotic, bending-torsion oscillations. Non-planar motions in all resonances exhibit energy cascading and dynamic two-well phenomena, and a family of asymmetric, bending-torsion non-linear modes is discovered. Correlation dimension calculations are used to estimate the number of active degrees of freedom in the system.

Strain and stability of ultrathin Ge layers in Si/Ge/Si axial heterojunction nanowires

DOE PAGES

Ross, Frances M.; Stach, Eric A.; Wen, Cheng -Yen; ...

2015-02-05

The abrupt heterointerfaces in the Si/Ge materials system presents useful possibilities for electronic device engineering because the band structure can be affected by strain induced by the lattice mismatch. In planar layers, heterointerfaces with abrupt composition changes are difficult to realize without introducing misfit dislocations. However, in catalytically grown nanowires, abrupt heterointerfaces can be fabricated by appropriate choice of the catalyst. Here we grow nanowires containing Si/Ge and Si/Ge/Si structures respectively with sub-1nm thick Ge "quantum wells" and we measure the interfacial strain fields using geometric phase analysis. Narrow Ge layers show radial strains of several percent, with a correspondingmore » dilation in the axial direction. Si/Ge interfaces show lattice rotation and curvature of the lattice planes. We conclude that high strains can be achieved, compared to what is possible in planar layers. In addition, we study the stability of these heterostructures under heating and electron beam irradiation. The strain and composition gradients are supposed to the cause of the instability for interdiffusion.« less

Optical and Structural Properties of Microcrystalline GaN on an Amorphous Substrate Prepared by a Combination of Molecular Beam Epitaxy and Metal-Organic Chemical Vapor Deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Min, Jung-Wook; Hwang, Hyeong-Yong; Kang, Eun-Kyu

2016-05-01

Microscale platelet-shaped GaN grains were grown on amorphous substrates by a combined epitaxial growth method of molecular beam epitaxy (MBE) and metal-organic chemical vapor deposition (MOCVD). First, MBE GaN was grown on an amorphous substrate as a pre-orienting layer and its structural properties were investigated. Second, MOCVD grown GaN samples using the different growth techniques of planar and selective area growth (SAG) were comparatively investigated by transmission electron microscopy (TEM), cathodoluminescence (CL), and photoluminescence (PL). In MOCVD planar GaN, strong bound exciton peaks dominated despite the high density of the threading dislocations (TDs). In MOCVD SAG GaN, on the othermore » hand, TDs were clearly reduced with bending, but basal stacking fault (BSF) PL peaks were observed at 3.42 eV. The combined epitaxial method not only provides a deep understanding of the growth behavior but also suggests an alternative approach for the growth of GaN on amorphous substances.« less

Low-energy planar magnetic defects in BaFe 2 As 2 : Nanotwins, twins, antiphase, and domain boundaries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khan, S. N.; Alam, Aftab; Johnson, Duane D.

2013-11-27

In BaFe 2As 2, structural and magnetic planar defects begin to proliferate below the structural phase transition, affecting descriptions of magnetism and superconductivity. We study, using density-functional theory, the stability and magnetic properties of competing antiphase and domain boundaries, twins and isolated nanotwins (twin nuclei), and spin excitations proposed and/or observed. These nanoscale defects have a very low surface energy (22–210 m Jm -2), with twins favorable to the mesoscale. Defects exhibit smaller moments confined near their boundaries—making a uniform-moment picture inappropriate for long-range magnetic order in real samples. Nanotwins explain features in measured pair distribution functions so should bemore » considered when analyzing scattering data. All these defects can be weakly mobile and/or can have fluctuations that lower assessed “ordered” moments from longer spatial and/or time averaging and should be considered directly.« less

Axial Structure of High-Vacuum Planar Magnetron Discharge Space

NASA Astrophysics Data System (ADS)

Miura, Tsutomu

1999-09-01

The spatial structure of high-vacuum planar magnetron discharge is theoretically investigated taking into account the electron confinement. The boundary xes of the electron confinement region depends on BA with Ea/BA as the parameter (BA: the magnetic flux density at the anode, Ea: the average electric field strength). The location at which the frequency of ionization events takes the maximum is expressed as CnNxiep (CnN: a factor related to the electron density distribution, xiep: the distance of the location from the cathode at which the ionization is most efficient). With increasing Ea and BA at a fixed Ea/BA, the density of the confined energetic electrons increases. With increasing Ea, the region where ionization is efficient shifts to the cathode side to give a high efficiency of the magnet. The boundary xes as determined by the probe method agreed with the theoretical prediction.

All-metal superconducting planar microwave resonator

NASA Astrophysics Data System (ADS)

Horsley, Matt; Pereverzev, Sergey; Dubois, Jonathon; Friedrich, Stephan; Qu, Dongxia; Libby, Steve; Lordi, Vincenzo; Carosi, Gianpaolo; Stoeffl, Wolfgang; Chapline, George; Drury, Owen; Quantum Noise in Superconducting Devices Team

There is common agreement that noise and resonance frequency jitter in superconducting microwave planar resonators are caused by presence of two-level systems, or fluctuators, in resonator materials- in dielectric substrate, in superconducting and dielectric layers and on the boundaries and interfaces. Scaling of noise with device dimensions indicate that fluctuators are likely concentrated around boundaries; physical nature of those fluctuators remains unclear. The presence of dielectrics is not necessary for the superconducting device functionality, and one can ask question about properties of all-metal device, where dielectric substrate and oxide films on metal are absent. Resonator made from of thin conducting layer with cuts in it is usually called slot line resonator. We report on the design, fabrication and initial testing of multiple split rings slot line resonator made out of thin molybdenum plate. This work is being funded as part of a three year strategic initiative (LDRD 16-SI-004) to better understand noise in superconducting devices.

Critical Issues on Materials for Gen-IV Reactors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Caro, M; Marian, J; Martinez, E

2009-02-27

Within the LDRD on 'Critical Issues on Materials for Gen-IV Reactors' basic thermodynamics of the Fe-Cr alloy and accurate atomistic modeling were used to help develop the capability to predict hardening, swelling and embrittlement using the paradigm of Multiscale Materials Modeling. Approaches at atomistic and mesoscale levels were linked to build-up the first steps in an integrated modeling platform that seeks to relate in a near-term effort dislocation dynamics to polycrystal plasticity. The requirements originated in the reactor systems under consideration today for future sources of nuclear energy. These requirements are beyond the present day performance of nuclear materials andmore » calls for the development of new, high temperature, radiation resistant materials. Fe-Cr alloys with 9-12% Cr content are the base matrix of advanced ferritic/martensitic (FM) steels envisaged as fuel cladding and structural components of Gen-IV reactors. Predictive tools are needed to calculate structural and mechanical properties of these steels. This project represents a contribution in that direction. The synergy between the continuous progress of parallel computing and the spectacular advances in the theoretical framework that describes materials have lead to a significant advance in our comprehension of materials properties and their mechanical behavior. We took this progress to our advantage and within this LDRD were able to provide a detailed physical understanding of iron-chromium alloys microstructural behavior. By combining ab-initio simulations, many-body interatomic potential development, and mesoscale dislocation dynamics we were able to describe their microstructure evolution. For the first time in the case of Fe-Cr alloys, atomistic and mesoscale were merged and the first steps taken towards incorporating ordering and precipitation effects into dislocation dynamics (DD) simulations. Molecular dynamics (MD) studies of the transport of self-interstitial, vacancy and point defect clusters in concentrated Fe-Cr alloys were performed for future diffusion data calculations. A recently developed parallel MC code with displacement allowed us to predict the evolution of the defect microstructures, local chemistry changes, grain boundary segregation and precipitation resulting from radiation enhanced diffusion. We showed that grain boundaries, dislocations and free surfaces are not preferential for alpha-prime precipitation, and explained experimental observations of short-range order (SRO) in Fe-rich FeCr alloys. Our atomistic studies of dislocation hardening allowed us to obtain dislocation mobility functions for BCC pure iron and Fe-Cr and determine for FCC metals the dislocation interaction with precipitates with a description to be used in Dislocation Dynamic (DD) codes. A Synchronous parallel Kinetic Monte Carlo code was developed and tested which promises to expand the range of applicability of kMC simulations. This LDRD furthered the limits of the available science on the thermodynamic and mechanic behavior of metallic alloys and extended the application of physically-based multiscale materials modeling to cases of severe temperature and neutron fluence conditions in advanced future nuclear reactors. The report is organized as follows: after a brief introduction, we present the research activities, and results obtained. We give recommendations on future LLNL activities that may contribute to the progress in this area, together with examples of possible research lines to be supported.« less

Disclinations, dislocations, and continuous defects: A reappraisal

NASA Astrophysics Data System (ADS)

Kleman, M.; Friedel, J.

2008-01-01

Disclinations were first observed in mesomorphic phases. They were later found relevant to a number of ill-ordered condensed-matter media involving continuous symmetries or frustrated order. Disclinations also appear in polycrystals at the edges of grain boundaries; but they are of limited interest in solid single crystals, where they can move only by diffusion climb and, owing to their large elastic stresses, mostly appear in close pairs of opposite signs. The relaxation mechanisms associated with a disclination in its creation, motion, and change of shape involve an interplay with continuous or quantized dislocations and/or continuous disclinations. These are attached to the disclinations or are akin to Nye’s dislocation densities, which are particularly well suited for consideration here. The notion of an extended Volterra process is introduced, which takes these relaxation processes into account and covers different situations where this interplay takes place. These concepts are illustrated by a variety of applications in amorphous solids, mesomorphic phases, and frustrated media in their curved habit space. These often involve disclination networks with specific node conditions. The powerful topological theory of line defects considers only defects stable against any change of boundary conditions or relaxation processes compatible with the structure considered. It can be seen as a simplified case of the approach considered here, particularly suited for media of high plasticity or/and complex structures. It cannot analyze the dynamical properties of defects nor the elastic constants involved in their static properties; topological stability cannot guarantee energetic stability, and sometimes cannot distinguish finer details of the structure of defects.

Demonstrating antiphase domain boundary-free GaAs buffer layer on zero off-cut Si (0 0 1) substrate for interfacial misfit dislocation GaSb film by metalorganic chemical vapor deposition

NASA Astrophysics Data System (ADS)

Ha, Minh Thien Huu; Hoang Huynh, Sa; Binh Do, Huy; Nguyen, Tuan Anh; Luc, Quang Ho; Chang, Edward Yi

2017-08-01

High quality 40 nm GaSb thin film was grown on the zero off-cut Si (0 0 1)-oriented substrate using metalorganic chemical vapor deposition with the temperature-graded GaAs buffer layer. The growth time of the GaAs nucleation layer, which was deposited at a low temperature of 490 °C, is systematically investigated in this paper. Cross-sections of the high resolution transmission electron microscopy images indicate that the GaAs compound formed 3D-islands first before to quasi-2D islands, and finally formed uniform GaAs layer. The optimum thickness of the 490 °C-GaAs layer was found to be 10 nm to suppress the formation of antiphase domain boundaries (APDs). The thin GaAs nucleation layer had a root-mean-square surface roughness of 0.483 nm. This allows the continued high temperature GaAs buffer layer to be achieved with low threading dislocation density of around 7.1  ×  106 cm-2 and almost invisible APDs. Finally, a fully relaxed GaSb film was grown on the top of the GaAs/Si heterostructure using interfacial misfit dislocation growth mode. These results indicate that the GaSb epitaxial layer can be grown on Si substrate with GaAs buffer layer for future p-channel metal-oxide-semiconductor field effect transistors (MOSFETs) applications.

Rheological stratification of the Hormuz Salt Formation in Iran - microstructural study of the dirty and pure rock salts from the Kuh-e-Namak (Dashti) salt diapir

NASA Astrophysics Data System (ADS)

Závada, Prokop; Desbois, Guillaume; Urai, Janos; Schulmann, Karel; Rahmati, Mahmoud; Lexa, Ondrej; Wollenberg, Uwe

2014-05-01

Significant viscosity contrasts displayed in flow structures of a mountain namakier (Kuh-e-Namak - Dashti), between 'weak' terrestrial debris bearing rock salt types and 'strong' pure rock salt types are questioned for deformation mechanisms using detailed quantitative microstructural study including crystallographic preferred orientation (CPO) mapping of halite grains. While the solid impurity rich ("dirty") rock salts contain disaggregated siltstone and dolomite interlayers, "clean" salts (debris free) reveal microscopic hematite and remnants of abundant fluid inclusions in non-recrystallized cores of porphyroclasts. Although flow in both, the recrystallized dirty and clean salt types is accommodated by combined mechanisms of pressure-solution creep (PS), grain boundary sliding (GBS) and dislocation creep accommodated grain boundary migration (GBM), their viscosity contrasts are explained by significantly slower rates of intergranular diffusion and piling up of dislocations at hematite inclusions in clean salt types. Porphyroclasts of clean salts deform by semi-brittle and plastic mechanisms with intra-crystalline damage being induced also by fluid inclusions that explode in the crystals at high fluid pressures. Boudins of clean salt types with coarse grained and original sedimentary microstructure suggest that clean rock salts are associated with dislocation creep dominated power law flow in the source layer and the diapiric stem. Rheological contrasts between both rock salt classes apply in general for the variegated and terrestrial debris rich ("dirty") Lower Hormuz and the "clean" rock salt forming the Upper Hormuz, respectively, and suggest that large strain rate gradients likely exist along horizons of mobilized salt types of different composition and microstructure.

Why are some Interfaces in Materials Stronger than others?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fensin, Saryu J.; Cerreta, Ellen K.; Gray, George T.

2014-06-26

Grain boundaries (GBs) are often the preferred sites for void nucleation in ductile metals. However, it has been observed that all boundaries do not contribute equally to this process. We present a mechanistic rationale for the role of GBs in damage nucleation in copper, along with a quantitative map for predicting preferred void nucleation at GBs based on molecular dynamics simulations in copper. Simulations show a direct correlation between the void nucleation stress and the ability of a grain boundary to plastically deform by emitting dislocations, during shock compression. Plastic response of a GB, affects the development of stress concentrationsmore » believed to be responsible for void nucleation by acting as a dissipation mechanism for the applied stress.« less

Dislocation imaging for orthopyroxene using an atom-resolved scanning transmission electron microscopy.

PubMed

Kumamoto, Akihito; Kogure, Toshihiro; Raimbourg, Hugues; Ikuhara, Yuichi

2014-11-01

Dislocations, one-dimensional lattice defects, appear as a microscopic phenomenon while they are formed in silicate minerals by macroscopic dynamics of the earth crust such as shear stress. To understand ductile deformation mechanisms of silicates, atomic structures of the dislocations have been examined using transmission electron microscopy (TEM). Among them, it has been proposed that {100}<001> primary slip system of orthopyroxene (Opx) is dissociated into partial dislocations, and a stacking fault with the clinopyroxene (Cpx) structure is formed between the dislocations. This model, however, has not been determined completely due to the complex structures of silicates. Scanning transmission electron microscopy (STEM) has a potential to determine the structure of dislocations with single-atomic column sensitivity, particularly by using high-angle annular dark field (HAADF) and annular bright field (ABF) imaging with a probing aberration corrector.[1] Furthermore, successive analyses from light microscopy to atom-resolved STEM have been achieved by focused ion beam (FIB) sampling techniques.[2] In this study, we examined dislocation arrays at a low-angle grain boundary of ∼1° rotation about the b-axis in natural deformed Opx using a simultaneous acquisition of HAADF/ABF (JEM-ARM200F, JEOL) equipped with 100 mm2 silicon drift detector (SDD) for energy dispersive X-ray spectroscopy (EDS). Figure 1 shows averaged STEM images viewed along the b- axis of Opx extracted from repeating units. HAADF provides the cation-site arrangement, and ABF distinguishes the difference of slightly rotated SiO4 tetrahedron around the a- axis. This is useful to distinguish the change of stacking sequence between the partial dislocations. Two types of stacking faults with Cpx and protopyroxene (Ppx) structures were identified between three partial dislocations. Furthermore, Ca accumulation in M2 (Fe) site around the stacking faults was detected by STEM-EDS. Interestingly, Ca is distributed not only in these stacking faults but also Opx matrix around the faults. jmicro;63/suppl_1/i17/DFU063F1F1DFU063F1Fig. 1. (a) HAADF and (b) ABF of Opx view of [010] direction with inset simulation images and models of its unit cell (a = 0.52, c = 1.83 nm). © The Author 2014. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Experimental investigation on aero-optical aberration of shock wave/boundary layer interactions

NASA Astrophysics Data System (ADS)

Ding, Haolin; Yi, Shihe; Fu, Jia; He, Lin

2016-10-01

After streaming through the flow field which including the expansion, shock wave, boundary, etc., the optical wave would be distorted by fluctuations in the density field. Interactions between laminar/turbulent boundary layer and shock wave contain large number complex flow structures, which offer a condition for studying the influences that different flow structures of the complex flow field have on the aero-optical aberrations. Interactions between laminar/turbulent boundary layer and shock wave are investigated in a Mach 3.0 supersonic wind tunnel, based on nanoparticle-tracer planar laser scattering (NPLS) system. Boundary layer separation/attachment, induced suppression waves, induced shock wave, expansion fan and boundary layer are presented by NPLS images. Its spatial resolution is 44.15 μm/pixel. Time resolution is 6ns. Based on the NPLS images, the density fields with high spatial-temporal resolution are obtained by the flow image calibration, and then the optical path difference (OPD) fluctuations of the original 532nm planar wavefront are calculated using Ray-tracing theory. According to the different flow structures in the flow field, four parts are selected, (1) Y=692 600pixel; (2) Y=600 400pixel; (3) Y=400 268pixel; (4) Y=268 0pixel. The aerooptical effects of different flow structures are quantitatively analyzed, the results indicate that: the compressive waves such as incident shock wave, induced shock wave, etc. rise the density, and then uplift the OPD curve, but this kind of shock are fixed in space position and intensity, the aero-optics induced by it can be regarded as constant; The induced shock waves are induced by the coherent structure of large size vortex in the interaction between turbulent boundary layer, its unsteady characteristic decides the induced waves unsteady characteristic; The space position and intensity of the induced shock wave are fixed in the interaction between turbulent boundary layer; The boundary layer aero-optics are induced by the coherent structure of large size vortex, which result in the fluctuation of OPD.

Atomic study of effects of crystal structure and temperature on structural evolution of Au nanowires under torsion

NASA Astrophysics Data System (ADS)

Wu, Cheng-Da; Tsai, Hsing-Wei

2018-06-01

The effect of temperature on the structural evolution of nanocrystalline (NC) and single-crystalline (SC) Au nanowires (NWs) under torsional deformation is studied using molecular dynamics simulations based on the many-body embedded-atom potential. The effect is investigated using common neighbor analysis and discussed in terms of shear strain distribution and atomic flow field. The simulation results show that deformation for NC NWs is mainly driven by the nucleation and propagation of dislocations and the gliding of grain boundaries (GBs) and that for SC NWs is mainly driven by dislocations and the formation of disordered structures. Dislocations for NC and SC NWs easily nucleate at GBs and free surfaces, respectively. For NC NWs, torsional buckling occurs easily at GBs with large gliding. SC NWs have a more uniform and larger elastic deformation under torsion compared to that for NC NWs due to the former's lack of grains. SC NWs have a long period of elastic deformation transforming into plastic deformation. Increasing temperature facilitates stress transmission throughout NWs.

How grain boundaries affect the efficiency of poly-CdTe solar-cells: A fundamental atomic-scale study of grain boundary dislocation cores using CdTe bi-crystal thin films.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klie, Robert

It is now widely accepted that grain boundaries in poly-crystalline CdTe thin film devices have a detrimental effect on the minority carrier lifetimes, the open circuit voltage and therefore the overall solar-cell performance. The goal of this project was to develop a fundamental understanding of the role of grain boundaries in CdTe on the carrier life-time, open-circuit voltage, Voc, and the diffusion of impurities. To achieve this goal, i) CdTe bi-crystals were fabricated with various misorientation angels, ii) the atomic- and electronic structures of the grain boundaries were characterized using scanning transmission electron microscopy (STEM), and iii) first-principles density functionalmore » theory modeling was performed on the structures determined by STEM to predict the grain boundary potential. The transport properties and minority carrier lifetimes of the bi-crystal grain boundaries were measured using a variety of approaches, including TRPL, and provided feedback to the characterization and modeling effort about the effectiveness of the proposed models.« less

Study of energy vs misorientation for grain boundaries in gold by crystallite rotation method - I. (001) twist boundaries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chan, S-W; Balluffi, R.W.

1985-06-01

Small gold crystallites ( about50-80 nm dia) were welded to thin film (001) single crystal gol substrates at a series of predetermined (001) twist angles in the range 0.45/sup 0/. A pure (001) twist boundary therefore existed in each welded neck region which could be observed directly by transmission electron microscopy at normal incidence. Upon annealing, the crystallites rotated around (001) when the boundary energy varied with theta. The crystallites rotated into three misorientations corresponding to the special ..sigma..1 and ..sigma..5 misorientations and a symmetry related misorientation at theta = 45/sup 0/. These results indicate the existence of grain boundarymore » dislocation (GBD) related cusps on the boundary energy vs theta curve a ..sigma..1 and ..sigma..5. The rotations occurred conservatively by the motion of screw GBDs which could be observed directly by the transmission microscopy in certain regimes of theta. The results are relevant to recent calculations of the energies of (001) twist boundaries and the applicability of the GBD/structural unit model for grain boundaries.« less

The Role of Geometrically Necessary Dislocations in Cantilever Beam Bending Experiments of Single Crystals

PubMed Central

Husser, Edgar; Bargmann, Swantje

2017-01-01

The mechanical behavior of single crystalline, micro-sized copper is investigated in the context of cantilever beam bending experiments. Particular focus is on the role of geometrically necessary dislocations (GNDs) during bending-dominated load conditions and their impact on the characteristic bending size effect. Three different sample sizes are considered in this work with main variation in thickness. A gradient extended crystal plasticity model is presented and applied in a three-dimensional finite-element (FE) framework considering slip system-based edge and screw components of the dislocation density vector. The underlying mathematical model contains non-standard evolution equations for GNDs, crystal-specific interaction relations, and higher-order boundary conditions. Moreover, two element formulations are examined and compared with respect to size-independent as well as size-dependent bending behavior. The first formulation is based on a linear interpolation of the displacement and the GND density field together with a full integration scheme whereas the second is based on a mixed interpolation scheme. While the GND density fields are treated equivalently, the displacement field is interpolated quadratically in combination with a reduced integration scheme. Computational results indicate that GND storage in small cantilever beams strongly influences the evolution of statistically stored dislocations (SSDs) and, hence, the distribution of the total dislocation density. As a particular example, the mechanical bending behavior in the case of a physically motivated limitation of GND storage is studied. The resulting impact on the mechanical bending response as well as on the predicted size effect is analyzed. Obtained results are discussed and related to experimental findings from the literature. PMID:28772657

On orbital stability of planar oscillations of a satellite in a circular orbit on the boundary of the parametric resonance

NASA Astrophysics Data System (ADS)

Bardin, B. S.; Chekina, E. A.

2018-05-01

We consider the motion of a satellite about its center of mass in a circular orbit. We study the problem of orbital stability for planar pendulum-like oscillations of the satellite. It is supposed that the satellite is a rigid body whose mass geometry is that of a plate. For the unperturbed motion the plane of the satellite-plate is perpendicular to the plane of the orbit. We perform a nonlinear analysis of the orbital stability of planar pendulum-like oscillations for previously unexplored parameter values corresponding to the combination resonance. It appears that in this case both formal orbital stability and instability can take place. The results of stability study are shown in stability diagrams.

Quantitative Analysis of Defects in Silicon. Silicon Sheet Growth Development for the Large Area Silicon Sheet Task of the Low-cost Solar Array Project

NASA Technical Reports Server (NTRS)

Natesh, R.; Smith, J. M.; Qidwai, H. A.

1979-01-01

The various steps involved in the chemical polishing and etching of silicon samples are described. Data on twins, dislocation pits, and grain boundaries from thirty-one (31) silicon sample are also discussed. A brief review of the changes made to upgrade the image analysis system is included.

Fragmentation of wall rock garnets during deep crustal earthquakes

PubMed Central

Austrheim, Håkon; Dunkel, Kristina G.; Plümper, Oliver; Ildefonse, Benoit; Liu, Yang; Jamtveit, Bjørn

2017-01-01

Fractures and faults riddle the Earth’s crust on all scales, and the deformation associated with them is presumed to have had significant effects on its petrological and structural evolution. However, despite the abundance of directly observable earthquake activity, unequivocal evidence for seismic slip rates along ancient faults is rare and usually related to frictional melting and the formation of pseudotachylites. We report novel microstructures from garnet crystals in the immediate vicinity of seismic slip planes that transected lower crustal granulites during intermediate-depth earthquakes in the Bergen Arcs area, western Norway, some 420 million years ago. Seismic loading caused massive dislocation formations and fragmentation of wall rock garnets. Microfracturing and the injection of sulfide melts occurred during an early stage of loading. Subsequent dilation caused pervasive transport of fluids into the garnets along a network of microfractures, dislocations, and subgrain and grain boundaries, leading to the growth of abundant mineral inclusions inside the fragmented garnets. Recrystallization by grain boundary migration closed most of the pores and fractures generated by the seismic event. This wall rock alteration represents the initial stages of an earthquake-triggered metamorphic transformation process that ultimately led to reworking of the lower crust on a regional scale. PMID:28261660

Higher-order continuation for the determination of robot workspace boundaries

NASA Astrophysics Data System (ADS)

Hentz, Gauthier; Charpentier, Isabelle; Renaud, Pierre

2016-02-01

In the medical and surgical fields, robotics may be of great interest for safer and more accurate procedures. Space constraints for a robotic assistant are however strict. Therefore, roboticists study non-conventional mechanisms with advantageous size/workspace ratios. The determination of mechanism workspace, and primarily its boundaries, is thus of major importance. This Note builds on boundary equation definition, continuation and automatic differentiation to propose a general, accurate, fast and automated method for the determination of mechanism workspace. The method is illustrated with a planar RRR mechanism and a three-dimensional Orthoglide parallel mechanism.

Analysis of the incomplete Galerkin method for modelling of smoothly-irregular transition between planar waveguides

NASA Astrophysics Data System (ADS)

Divakov, D.; Sevastianov, L.; Nikolaev, N.

2017-01-01

The paper deals with a numerical solution of the problem of waveguide propagation of polarized light in smoothly-irregular transition between closed regular waveguides using the incomplete Galerkin method. This method consists in replacement of variables in the problem of reduction of the Helmholtz equation to the system of differential equations by the Kantorovich method and in formulation of the boundary conditions for the resulting system. The formulation of the boundary problem for the ODE system is realized in computer algebra system Maple. The stated boundary problem is solved using Maples libraries of numerical methods.

Defect characterization of MOCVD grown AlN/AlGaN films on sapphire substrates by TEM and TKD

NASA Astrophysics Data System (ADS)

O'Connell, J. H.; Lee, M. E.; Westraadt, J.; Engelbrecht, J. A. A.

2018-04-01

High resolution transmission electron microscopy (TEM) has been used to characterize defects structures in AlN/AlGaN epilayers grown by metal-organic chemical vapour deposition (MOCVD) on c-plane sapphire (Al2O3) substrates. The AlN buffer layer was shown to be epitaxially grown on the sapphire substrate with the two lattices rotated relatively through 30°. The AlN layer had a measured thickness of 20-30 nm and was also shown to contain nano-sized voids. The misfit dislocations in the buffer layer have been shown to be pure edge with a spacing of 1.5 nm. TEM characterization of the AlGaN epilayers was shown to contain a higher than expected threading dislocation density of the order 1010 cm-2 as well as the existence of "nanopipes". TEM analysis of the planar lamella for AlGaN has presented evidence for the possibility of columnar growth. The strain and misorientation mapping in the AlGaN epilayer by transmission Kikuchi diffraction (TKD) using the FIB lamella has also been demonstrated to be complimentary to data obtained by TEM imaging.

The effect of alloy composition on the mechanism of stress-corrosion cracking of titanium alloys in aqueous environments

NASA Technical Reports Server (NTRS)

Wood, R. A.; Boyd, J. D.; Williams, D. N.; Jaffee, R. I.

1972-01-01

A detailed study was made of the relation between the size distribution of Ti3Al particles in a Ti-8Al alloy and the tensile properties measured in air and in saltwater. The size distribution of Ti3Al was varied by isothermal aging for various times at temperatures in the range 770 to 970 K (930 to 1290 F). The aging kinetics were found to be relatively slow. Quantitative measurements of the particle coarsening rate at 920 K (1200 F) showed good agreement with the predicted behavior for coarsening controlled by matrix diffusion, and suggested that the specific free energy of the Ti3Al alpha interface in negligible small. In all cases, the Ti3Al particles were sheared by the glide dislocations. It was concluded that there is a definite correlation between the presence of deformable Ti3Al particles and an alloy's susceptibility to aqueous stress corrosion cracking. Furthermore, the appearance of the surface slip lines and the dislocation substructure in deformed specimens suggest that the specific effect of the Ti3Al particles is to cause a nonhomogeneous planar slip character and an enhanced chemical potential of the slip bands.

Three dimensional dynamics of a flexible Motorised Momentum Exchange Tether

NASA Astrophysics Data System (ADS)

Ismail, N. A.; Cartmell, M. P.

2016-03-01

This paper presents a new flexural model for the three dimensional dynamics of the Motorised Momentum Exchange Tether (MMET) concept. This study has uncovered the relationships between planar and nonplanar motions, and the effect of the coupling between these two parameters on pragmatic circular and elliptical orbits. The tether sub-spans are modelled as stiffened strings governed by partial differential equations of motion, with specific boundary conditions. The tether sub-spans are flexible and elastic, thereby allowing three dimensional displacements. The boundary conditions lead to a specific frequency equation and the eigenvalues from this provide the natural frequencies of the orbiting flexible motorised tether when static, accelerating in monotonic spin, and at terminal angular velocity. A rotation transformation matrix has been utilised to get the position vectors of the system's components in an assumed inertial frame. Spatio-temporal coordinates are transformed to modal coordinates before applying Lagrange's equations, and pre-selected linear modes are included to generate the equations of motion. The equations of motion contain inertial nonlinearities which are essentially of cubic order, and these show the potential for intricate intermodal coupling effects. A simulation of planar and non-planar motions has been undertaken and the differences in the modal responses, for both motions, and between the rigid body and flexible models are highlighted and discussed.

3D additive manufactured 316L components microstructural features and changes induced by working life cycles

NASA Astrophysics Data System (ADS)

Pace, M. L.; Guarnaccio, A.; Dolce, P.; Mollica, D.; Parisi, G. P.; Lettino, A.; Medici, L.; Summa, V.; Ciancio, R.; Santagata, A.

2017-10-01

The ability of processing through laser beams different kinds of metallic powders for direct production of 3D components with complex geometries has been gaining an impressive and growing attention for specific industrial applications. The process which can be distinguished as Selective Laser Sintering or Selective Laser Melting is even considered, more generally, as Additive Manufacturing where layer by layer material is built by the interaction between a laser beam and a powder bed. The rapid heating of the powder due to the laser beam energy transfer process followed by a rapid cooling rate induces within the manufactured material a cellular structure with fine sub-grains, which are in the range of few hundreds of micrometers. These metastable structures, which are smaller than the grain size in conventionally manufactured 316L stainless steel components, can undertake towards a recrystallization process due to either heat or mechanical treatments. For instance, when sub-grain boundaries of the cells are enriched with Mo and higher concentration of dislocation, dynamical processes occur generating local residual stresses. In these circumstances the segregation of Mo in cell boundaries is out of thermodynamic equilibrium conditions so that microstructures and phases are metastable. In the range of 1100-1400 °C heat treatments a complete dissolution of Mo in the Fe matrix with a gradual disappearance of sub-microns cell is observed feeding the growth of larger austenitic sub-grains formation. It follows a higher degree of Mo dissolution in the material matrix and a decrease of dislocation's concentration (Saeidi et al., 2015) [1]. In the work here presented we point out which are the microstructural features of stainless steel 316L components realized by Additive Manufacturing. Furthermore, the occurrence of a microstructural evolution is presented after experiencing to fatigue of 80000 cycles some door joints obtained by this technique. A decrease of dislocation's number, an increase of twinning due to the growth of grains and to the release of local stresses can be hypothesized following that an important role could be played by the presence of dislocations in cell boundaries as well as oxides nano-inclusion formed in-situ during the Additive Manufacturing process (Saeidi et al., 2015) [2]. From these outcomes it is going to be presented how the 3D components produced by Additive Manufacturing could change and improve their features for potential industrial applications during life cycles and enhance such a behavior by taking carefully into account the laser parameters and its scanning speed.

Microstructural and rheological evolution of calcite mylonites during shear zone thinning: Constraints from the Mount Irene shear zone, Fiordland, New Zealand

NASA Astrophysics Data System (ADS)

Negrini, Marianne; Smith, Steven A. F.; Scott, James M.; Tarling, Matthew S.

2018-01-01

Layers of calc-mylonite in the Mount Irene shear zone, Fiordland, New Zealand, show substantial variations in thickness due to deflection of the shear zone boundaries around wall rock asperities. In relatively thick parts (c. 2.6 m) of the shear zone, calcite porphyroclasts are internally strained, contain abundant subgrain boundaries and have a strong shape preferred orientation (SPO) and crystallographic preferred orientation (CPO), suggesting that deformation occurred mainly by dislocation creep involving subgrain-rotation recrystallization. In relatively thin parts (c. 1.5 m) of the shear zone, aggregates of fine-grained recrystallized calcite surrounding flattened porphyroclasts have a weak SPO and CPO, and contain polygonal calcite grains with low degrees of internal misorientation. The recrystallized aggregates also contain microstructures (e.g. grain quadruple junctions, randomized misorientation axes) similar to those reported for neighbor-switching processes during grain-boundary sliding. Comparison of subgrain sizes in the porphyroclasts to published grain-size differential-stress relationships indicates that stresses and strain rates were substantially higher in relatively thin parts of the shear zone. The primary microstructural response to higher stresses and strain rates was an increase in the amount of recrystallization to produce aggregates that deformed by grain-boundary sliding. However, even after the development of interconnected networks of recrystallized grains, dislocation creep by subgrain-rotation recrystallization continued to occur within porphyroclasts. This behavior suggests that the bulk rheology of shear zones undergoing thinning and thickening can be controlled by concomitant grain-size insensitive and grain-size sensitive mechanisms. Overall, our observations show that shear zone thickness variations at constant P-T can result in highly variable stresses and strain rates, which in turn modifies microstructure, deformation mechanism and shear zone rheology.

Deciphering chemical order/disorder and material properties at the single-atom level

DOE PAGES

Yang, Yongsoo; Chen, Chien-Chun; Scott, M. C.; ...

2017-02-01

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling ‘real’ materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily onmore » average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. The work presented here combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure–property relationships at the fundamental level.« less

Microstructural evolution of AZ31 magnesium alloy subjected to sliding friction treatment

NASA Astrophysics Data System (ADS)

Zhang, Wei; Lu, Jinwen; Huo, Wangtu; Zhang, Yusheng; Wei, Q.

2018-06-01

Microstructural evolution and grain refinement mechanism in AZ31 magnesium alloy subjected to sliding friction treatment were investigated by means of transmission electron microscopy. The process of grain refinement was found to involve the following stages: (I) coarse grains were divided into fine twin plates through mechanical twinning; then the twin plates were transformed to lamellae with the accumulation of residual dislocations at the twin boundaries; (II) the lamellae were separated into subgrains with increasing grain boundary misorientation and evolution of high angle boundaries into random boundaries by continuous dynamic recrystallisation (cDRX); (III) the formation of nanograins. The mechanisms for the final stage, the formation of nanograins, can be classified into three types: (i) cDRX; (ii) discontinuous dynamic recrystallisation (dDRX); (iii) a combined mechanism of prior shear-band and subsequent dDRX. Stored strain energy plays an important role in determining deformation mechanisms during plastic deformation.

High Strain Rate Tensile Testing of Silver Nanowires: Rate-Dependent Brittle-to-Ductile Transition.

PubMed

Ramachandramoorthy, Rajaprakash; Gao, Wei; Bernal, Rodrigo; Espinosa, Horacio

2016-01-13

The characterization of nanomaterials under high strain rates is critical to understand their suitability for dynamic applications such as nanoresonators and nanoswitches. It is also of great theoretical importance to explore nanomechanics with dynamic and rate effects. Here, we report in situ scanning electron microscope (SEM) tensile testing of bicrystalline silver nanowires at strain rates up to 2/s, which is 2 orders of magnitude higher than previously reported in the literature. The experiments are enabled by a microelectromechanical system (MEMS) with fast response time. It was identified that the nanowire plastic deformation has a small activation volume (<10b(3)), suggesting dislocation nucleation as the rate controlling mechanism. Also, a remarkable brittle-to-ductile failure mode transition was observed at a threshold strain rate of 0.2/s. Transmission electron microscopy (TEM) revealed that along the nanowire, dislocation density and spatial distribution of plastic regions increase with increasing strain rate. Furthermore, molecular dynamic (MD) simulations show that deformation mechanisms such as grain boundary migration and dislocation interactions are responsible for such ductility. Finally, the MD and experimental results were interpreted using dislocation nucleation theory. The predicted yield stress values are in agreement with the experimental results for strain rates above 0.2/s when ductility is pronounced. At low strain rates, random imperfections on the nanowire surface trigger localized plasticity, leading to a brittle-like failure.

Statistical study of ductility-dip cracking induced plastic deformation in polycrystalline laser 3D printed Ni-based superalloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qian, Dan; Xue, Jiawei; Zhang, Anfeng

Ductility-dip cracking in Ni-based superalloy, resulting from heat treatment, is known to cause disastrous failure, but its mechanism is still not completely clear. A statistical study of the cracking behavior as a function of crystal orientation in a laser 3D-printed DL125L Ni-based superalloy polycrystal is investigated here using the synchrotron X-ray microdiffraction. The dislocation slip system in each of the forty crystal grains adjacent to the 300 μm long crack has been analyzed through Laue diffraction peak shapes. In all these grains, edge-type geometrically necessary dislocations (GNDs) dominate, and their dislocation line directions are almost parallel to the crack plane.more » Based on Schmid's law, the equivalent uniaxial tensile force direction is revealed normal to the trace of the crack. A qualitative mechanism is thus proposed. Thermal tensile stress perpendicular to the laser scanning direction is elevated due to a significant temperature gradient, and thus locations in the materials where the thermal stress exceeds the yield stress undergo plastic deformation mediated by GND activations. As the dislocations slip inside the crystal grains and pile up at the grain boundaries, local strain/stress keeps increasing, until the materials in these regions fail to sustain further deformation, leading to voids formation and cracks propagation.« less

Statistical study of ductility-dip cracking induced plastic deformation in polycrystalline laser 3D printed Ni-based superalloy

DOE PAGES

Qian, Dan; Xue, Jiawei; Zhang, Anfeng; ...

2017-06-06

Ductility-dip cracking in Ni-based superalloy, resulting from heat treatment, is known to cause disastrous failure, but its mechanism is still not completely clear. A statistical study of the cracking behavior as a function of crystal orientation in a laser 3D-printed DL125L Ni-based superalloy polycrystal is investigated here using the synchrotron X-ray microdiffraction. The dislocation slip system in each of the forty crystal grains adjacent to the 300 μm long crack has been analyzed through Laue diffraction peak shapes. In all these grains, edge-type geometrically necessary dislocations (GNDs) dominate, and their dislocation line directions are almost parallel to the crack plane.more » Based on Schmid's law, the equivalent uniaxial tensile force direction is revealed normal to the trace of the crack. A qualitative mechanism is thus proposed. Thermal tensile stress perpendicular to the laser scanning direction is elevated due to a significant temperature gradient, and thus locations in the materials where the thermal stress exceeds the yield stress undergo plastic deformation mediated by GND activations. As the dislocations slip inside the crystal grains and pile up at the grain boundaries, local strain/stress keeps increasing, until the materials in these regions fail to sustain further deformation, leading to voids formation and cracks propagation.« less

A note on libration point orbits, temporary capture and low-energy transfers

NASA Astrophysics Data System (ADS)

Fantino, E.; Gómez, G.; Masdemont, J. J.; Ren, Y.

2010-11-01

In the circular restricted three-body problem (CR3BP) the weak stability boundary (WSB) is defined as a boundary set in the phase space between stable and unstable motion relative to the second primary. At a given energy level, the boundaries of such region are provided by the stable manifolds of the central objects of the L1 and L2 libration points, i.e., the two planar Lyapunov orbits. Besides, the unstable manifolds of libration point orbits (LPOs) around L1 and L2 have been identified as responsible for the weak or temporary capture around the second primary of the system. These two issues suggest the existence of natural dynamical channels between the Earth's vicinity and the Sun-Earth libration points L1 and L2. Furthermore, it has been shown that the Sun-Earth L2 central unstable manifolds can be linked, through an heteroclinic connection, to the central stable manifolds of the L2 point in the Earth-Moon three-body problem. This concept has been applied to the design of low energy transfers (LETs) from the Earth to the Moon. In this contribution we consider all the above three issues, i.e., weak stability boundaries, temporary capture and low energy transfers, and we discuss the role played by the invariant manifolds of LPOs in each of them. The study is made in the planar approximation.

Friction stir welded AM50 and AZ31 Mg alloys: Microstructural evolution and improved corrosion resistance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Templeman, Yael

One of the major drawbacks of Mg alloys is poor weldability, caused by porosity formation during conventional fusion welding processes. Friction Stir Welding (FSW) is promising technique in this context since it is a solid state technique. Contradicting results were published in the literature regarding the FSWed Mg alloys joint's properties. Current research was performed in order to investigate the microstructure and corrosion properties of FSWed Mg alloys, studying representatives of two commercial families: wrought AZ31-H24 and die cast AM50. It was found that in both alloys recrystallization occurred during the FSW. In AM50 the mechanism of the recrystallization wasmore » continuous, manifested by dislocation rearrangement into sub grain boundaries. In AZ31 discontinuous recrystallization had occurred through grain boundaries migration - twins rotated with respect to the matrix, turning into low angle grain boundaries. Corrosion resistance has improved during the FSW in both alloys to different extents. In the AM50 alloy, the nugget exhibited significantly higher surface potential than the base metal mainly due to the higher Al concentration in the matrix of the nugget, resulting from the dissolution of Al-enrichment and β-Mg{sub 17}Al{sub 12} phase. In the AZ31 alloy, no change in Al concentration had occurred, and the surface potential measured in the nugget was only slightly higher than in the base metal. These results underline the appropriateness of the FSW for Mg alloys since during the conventional welding deterioration of the corrosion resistance occurs. - Highlights: • Following FSW, AZ31-H24 experienced discontinuous recrystallization. • In AZ31 grain boundaries migration occurred, thus twins rotated. • In die cast AM50 continuous recrystallization occurred during the FSW. • In AM50 - dislocations rearranged into sub grain boundaries. • Corrosion resistance has improved during the FSW in both alloys to different extent.« less

Influence of crystallography and bonding on the structure and migration of irrational interphase boundaries

NASA Astrophysics Data System (ADS)

Aaronson, H. I.

2006-03-01

Interphase boundary structure developed during precipitation from solid solution and during massive transformations is considered in diverse alloy systems in the presence of differences in stacking sequence across interphase boundaries. Linear misfit compensating defects, including misfit dislocations, structural disconnections, and misfit disconnections, are present over a wide range of crystallographie when both phases have metallic bonding. Misfit dislocations have also been observed when both phases have covalent bonding ( e.g., US: β US2 by Sole and van der Walt). These defects are also found when one phase is ionic and the other is metallic (Nb∶Al2O3 by Rühle et al.), albeit when the latter is formed by vapor deposition. However, when bonding is metallic in one phase but significantly covalent in the other, the structure of the interphase boundary appears to depend upon the strength of the covalent bonding relative to that in the metallically bonded phase. When this difference is large, growth can take place as if it were occurring at a free surface, resulting in orientation relationships that are irrational and conjugate habit planes that are ill matched ( e.g., ZrN: α Zr-N by Li et al. and Xe(solid):Al-Xe by Kishida and Yamaguchi). At lower levels of bonding directionality and strength, crystallography is again irrational, but now edge-to-edge-based low-energy structures can replace linear misfit compensating defects (γm:TiAl:αTi-Al by Reynolds et al.). In the perhaps still smaller difference case of Widmanstätten cementite precipitated from austenite, one orientation relationship yields plates with linear misfit compensating defects at their broad faces whereas another (presumably nucleated at different types of site) produces laths with poorly defined shapes and interfacial structures. Hence, Hume-Rothery-type bonding considerations can markedly affect interphase boundary structure and thus the mechanisms, kinetics, and morphology of growth.

Grain boundary stability governs hardening and softening in extremely fine nanograined metals

NASA Astrophysics Data System (ADS)

Hu, J.; Shi, Y. N.; Sauvage, X.; Sha, G.; Lu, K.

2017-03-01

Conventional metals become harder with decreasing grain sizes, following the classical Hall-Petch relationship. However, this relationship fails and softening occurs at some grain sizes in the nanometer regime for some alloys. In this study, we discovered that plastic deformation mechanism of extremely fine nanograined metals and their hardness are adjustable through tailoring grain boundary (GB) stability. The electrodeposited nanograined nickel-molybdenum (Ni-Mo) samples become softened for grain sizes below 10 nanometers because of GB-mediated processes. With GB stabilization through relaxation and Mo segregation, ultrahigh hardness is achieved in the nanograined samples with a plastic deformation mechanism dominated by generation of extended partial dislocations. Grain boundary stability provides an alternative dimension, in addition to grain size, for producing novel nanograined metals with extraordinary properties.

Intrinsically higher fatigue cracking resistance of the penetrable and movable incoherent twin boundary

NASA Astrophysics Data System (ADS)

Li, L. L.; Zhang, P.; Zhang, Z. J.; Zhang, Z. F.

2014-01-01

Incoherent twin boundaries (ITBs) are widespread and play a crucial role in unidirectional deformation behavior of materials, however, the intrinsic role of individual ITB under cyclic loading remains elusive. Here we show the fatigue cracking behavior of Cu bicrystal with an ITB as its sole interface for the first time. The slip bands (SBs) could transfer through the ITB; meanwhile, the ITB could migrate with the motion of partial dislocations. Both the penetrability and mobility contribute to the higher fatigue cracking resistance of the ITB and hence the fatigue crack nucleates along the SBs preferentially. These new findings not only shed light on the fatigue cracking mechanisms of a penetrable boundary with direct evidence but also could provide important implications for future interfacial optimization of metallic materials.

Electrical transport across grain boundaries in graphene monolayers on SiC(0 0 0 \\bar{1} )

NASA Astrophysics Data System (ADS)

Zhou, Xiaodong; Ji, Shuai-Hua; Chockalingam, S. P.; Hannon, J. B.; Tromp, R. M.; Heinz, T. F.; Pasupathy, A. N.; Ross, F. M.

2018-07-01

We measure the role of structural defects, including grain boundaries and step edges, in determining the electrical transport characteristics of polycrystalline graphene monolayers synthesized on C-face SiC(0 0 0 ) by thermal decomposition. A combination of multi-probe scanning tunneling microscopy/potentiometry and low-energy electron microscopy allows the transport properties of individual grain boundaries to be correlated with their misorientation and atomic-level structure, without any device fabrication. We find that different types of grain boundary show dramatically different transport properties, and that boundaries can change structure and resistivity along their length. Boundary regions made up of dislocation superlattices separated by continuous graphene exhibit relatively low resistivity which is comparable to the resistivity of the graphene sheet itself. Other grain boundaries display trench structures with a resistivity 1–2 orders of magnitude greater and sufficient to dominate transport through the polycrystalline sheet. We also measure the transport properties of step edges and monolayer-bilayer boundaries on C-face graphene and compare them to Si-face graphene. Such measurements offer a guideline for optimizing graphene growth on SiC to improve its electronic properties.

Leakage current analysis for dislocations in Na-flux GaN bulk single crystals by conductive atomic force microscopy

NASA Astrophysics Data System (ADS)

Hamachi, T.; Takeuchi, S.; Tohei, T.; Imanishi, M.; Imade, M.; Mori, Y.; Sakai, A.

2018-04-01

The mechanisms associated with electrical conduction through individual threading dislocations (TDs) in a Na-flux GaN crystal grown with a multipoint-seed-GaN technique were investigated by conductive atomic force microscopy (C-AFM). To focus on individual TDs, dislocation-related etch pits (DREPs) were formed on the Na-flux GaN surface by wet chemical etching, after which microscopic Pt electrodes were locally fabricated on the DREPs to form conformal contacts to the Na-flux GaN crystal, using electron beam assisted deposition. The C-AFM data clearly demonstrate that the leakage current flows through the individual TD sites. It is also evident that the leakage current and the electrical conduction mechanism vary significantly based on the area within the Na-flux GaN crystal where the TDs are formed. These regions include the c-growth sector (cGS) in which the GaN grows in the [0001 ] direction on top of the point-seed with a c-plane growth front, the facet-growth sector (FGS) in which the GaN grows with {10 1 ¯ 1 } facets on the side of the cGS, the boundary region between the cGS and FGS (BR), and the coalescence boundary region between FGSs (CBR). The local current-voltage (I-V) characteristics of the specimen demonstrate space charge limited current conduction and conduction related to band-like trap states associated with TDs in the FGS, BR, and CBR. A detailed analysis of the I-V data indicates that the electrical conduction through TDs in the cGS may proceed via the Poole-Frenkel emission mechanism.

Mechanisms of radiation embrittlement of VVER-1000 RPV steel at irradiation temperatures of (50-400)°C

NASA Astrophysics Data System (ADS)

Kuleshova, E. A.; Gurovich, B. A.; Bukina, Z. V.; Frolov, A. S.; Maltsev, D. A.; Krikun, E. V.; Zhurko, D. A.; Zhuchkov, G. M.

2017-07-01

This work summarizes and analyzes our recent research results on the effect of irradiation temperature within the range of (50-400)°C on microstructure and properties of 15Kh2NMFAA class 1 steel (VVER-1000 reactor pressure vessel (RPV) base metal). The paper considers the influence of accelerated irradiation with different temperature up to different fluences on the carbide and irradiation-induced phases, radiation defects, yield strength changes and critical brittleness temperature shift (ΔTK) as well as on changes of the fraction of brittle intergranular fracture and segregation processes in the steel. Low temperature irradiation resulted solely in formation of radiation defects - dislocation loops of high number density, the latter increased with increase in irradiation temperature while their size decreased. In this regard high embrittlement rate observed at low temperature irradiation is only due to the hardening mechanism of radiation embrittlement. Accelerated irradiation at VVER-1000 RPV operating temperature (∼300 °C) caused formation of radiation-induced precipitates and dislocation loops, as well as some increase in phosphorus grain boundary segregation. The observed ΔTK shift being within the regulatory curve for VVER-1000 RPV base metal is due to both hardening and non-hardening mechanisms of radiation embrittlement. Irradiation at elevated temperature caused more intense phosphorus grain boundary segregation, but no formation of radiation-induced precipitates or dislocation loops in contrast to irradiation at 300 °C. Carbide transformations observed only after irradiation at 400 °C caused increase in yield strength and, along with a contribution of the non-hardening mechanism, resulted in the lowest ΔTK shift in the studied range of irradiation temperature and fluence.

Heteogeneities During Deformation of Polycrystalline Ice, Recent Advances in Cryo-EBSD Analyses

NASA Astrophysics Data System (ADS)

Journaux, B.; Montagnat, M.; Chauve, T.; Barou, F.; Tommasi, A.; Mainprice, D.

2017-12-01

Microstructural heterogeneities come into play at various scales during deformation of polycrystalline materials. In particular, intra-granular heterogeneities such as subgrain boundaries, and dislocations sub-structures play a crucial role during dynamic recrystallization (DRX) mechanisms. The latter are active in ice, minerals and metals deformed at medium to high temperature, and enable a relaxation of strain energy. They regroup nucleation of new grains and grain boundary migration, which can drastically modify the microstructure and texture (crystallographic preferred orientations) during deformation in natural conditions or in the laboratory. Since ice has a strong viscoplastic anisotropy (with dislocations gliding mostly on the basal planes of its hexagonal crystalline structure), texture play a crucial role in the response of ice deformed naturally at low strain-rate. Texture evolution along natural ice cores has been studied for a long time but the bases DRX mechanisms were, up to recently, only offered a simplistic characterization due to the lack of resolution of the classical optical based technics. Since a few years, Electron BackScattering Diffraction (EBSD) imaging has been adapted for ice study. In particular, the EBSD of Geosciences Montpellier offers an unique opportunity to explore large samples of ice (2x3 cm2), at a relatively high resolution (20 to 5 μm), and a very good indexation (> 90%). We will present an overview of the type of informations made available by this technique, from a set of torsion and compression laboratory tests performed on ice polycrystals. The strong intra-granular heterogeneities measured were Geometrically Necessary Dislocations (GNDs), analyzed by the mean of the Weighted Burgers Vectors (Wheeler et al. 2009, J. of Microscopy 233).Our results clearly point out the complexity of the mechanisms (especially nucleation), and question up to the classical paradigm of the non-existence of non-basal dislocations with a c-axis component in ice. We therefore highlight the necessity to implement viscoplastic laws that correctly integrate a minimum of this complexity in full-field or mean-field modeling approaches that aim at simulating the mechanical response and texture evolution of ice.

Bending nanowire growth in solution by mechanical disturbance.

PubMed

Wang, Chao; Wei, Yujie; Jiang, Hongyuan; Sun, Shouheng

2010-06-09

The effect of mechanical disturbance on one-dimensional nanocrystal growth in solution phase is investigated by controlled growth of Au nanowires with and without stirring. While a static growth leads to straight, single-crystal Au nanowires, the mechanic disturbance by stirring tends to bend the nanowire growth, yielding nanowire kinks abundant in various types of crystal defects including dislocations, twin boundaries, and grain boundaries. Mechanical modeling and analysis is introduced to elucidate the nanowire growth mechanisms in these two conditions. The provided fundamental understanding of crystal defect formation at nanoscale could be applied to guide the development of advanced nanomaterials with shape control and unique mechanical properties.

Quantitative Analysis of Defects in Silicon. [to predict energy conversion efficiency of silicon samples for solar cells

NASA Technical Reports Server (NTRS)

Natesh, R.; Smith, J. M.; Qidwai, H. A.; Bruce, T.

1979-01-01

The evaluation and prediction of the conversion efficiency for a variety of silicon samples with differences in structural defects, such as grain boundaries, twin boundaries, precipitate particles, dislocations, etc. are discussed. Quantitative characterization of these structural defects, which were revealed by etching the surface of silicon samples, is performed by using an image analyzer. Due to different crystal growth and fabrication techniques the various types of silicon contain a variety of trace impurity elements and structural defects. The two most important criteria in evaluating the various silicon types for solar cell applications are cost and conversion efficiency.

Oscillating-Crucible Technique for Silicon Growth

NASA Technical Reports Server (NTRS)

Daud, T.; Dumas, K. A.; Kim, K. M.; Schwuttke, G. H.; Smetana, P.

1984-01-01

Technique yields better mixing of impurities and superior qualiity crystals. Accellerated motion stirs melt which reduces temperature gradients and decreases boundary layer for diffusion of impurities near growing surface. Results better mixing of impurities into melt, decrease in tendency for dendritic growth or cellular growth and crystals with low dislocation density. Applied with success to solution growth and Czochralski growth, resulting in large crystals of superior quality.

Highlighting material structure with transmission electron diffraction correlation coefficient maps.

PubMed

Kiss, Ákos K; Rauch, Edgar F; Lábár, János L

2016-04-01

Correlation coefficient maps are constructed by computing the differences between neighboring diffraction patterns collected in a transmission electron microscope in scanning mode. The maps are shown to highlight material structural features like grain boundaries, second phase particles or dislocations. The inclination of the inner crystal interfaces are directly deduced from the resulting contrast. Copyright © 2016 Elsevier B.V. All rights reserved.

Highly directional transurethral ultrasound applicators with rotational control for MRI-guided prostatic thermal therapy

NASA Astrophysics Data System (ADS)

Ross, Anthony B.; Diederich, Chris J.; Nau, William H.; Gill, Harcharan; Bouley, Donna M.; Daniel, Bruce; Rieke, Viola; Butts, R. Kim; Sommer, Graham

2004-01-01

Transurethral ultrasound applicators with highly directional energy deposition and rotational control were investigated for precise treatment of benign prostatic hyperplasia (BPH) and adenocarcinoma of the prostate (CaP). Two types of catheter-based applicators were fabricated, using either 90° sectored tubular (3.5 mm OD × 10 mm) or planar transducers (3.5 mm × 10 mm). They were constructed to be MRI compatible, minimally invasive and allow for manual rotation of the transducer array within a 10 mm cooling balloon. In vivo evaluations of the applicators were performed in canine prostates (n = 3) using MRI guidance (0.5 T interventional magnet). MR temperature imaging (MRTI) utilizing the proton resonance frequency shift method was used to acquire multiple-slice temperature overlays in real time for monitoring and guiding the thermal treatments. Post-treatment T1-weighted contrast-enhanced imaging and triphenyl tetrazolium chloride stained tissue sections were used to define regions of tissue coagulation. Single sonications with the 90° tubular applicator (9-15 W, 12 min, 8 MHz) produced coagulated zones covering an 80° wedge of the prostate extending from 1-2 mm outside the urethra to the outer boundary of the gland (16 mm radial coagulation). Single sonications with the planar applicator (15-20 W, 10 min, ~8 MHz) generated thermal lesions of ~30° extending to the prostate boundary. Multiple sequential sonications (sweeping) of a planar applicator (12 W with eight rotations of 30° each) demonstrated controllable coagulation of a 270° contiguous section of the prostate extending to the capsule boundary. The feasibility of using highly directional transurethral ultrasound applicators with rotational capabilities to selectively coagulate regions of the prostate while monitoring and controlling the treatments with MRTI was demonstrated in this study.

Bifurcation of solutions to Hamiltonian boundary value problems

NASA Astrophysics Data System (ADS)

McLachlan, R. I.; Offen, C.

2018-06-01

A bifurcation is a qualitative change in a family of solutions to an equation produced by varying parameters. In contrast to the local bifurcations of dynamical systems that are often related to a change in the number or stability of equilibria, bifurcations of boundary value problems are global in nature and may not be related to any obvious change in dynamical behaviour. Catastrophe theory is a well-developed framework which studies the bifurcations of critical points of functions. In this paper we study the bifurcations of solutions of boundary-value problems for symplectic maps, using the language of (finite-dimensional) singularity theory. We associate certain such problems with a geometric picture involving the intersection of Lagrangian submanifolds, and hence with the critical points of a suitable generating function. Within this framework, we then study the effect of three special cases: (i) some common boundary conditions, such as Dirichlet boundary conditions for second-order systems, restrict the possible types of bifurcations (for example, in generic planar systems only the A-series beginning with folds and cusps can occur); (ii) integrable systems, such as planar Hamiltonian systems, can exhibit a novel periodic pitchfork bifurcation; and (iii) systems with Hamiltonian symmetries or reversing symmetries can exhibit restricted bifurcations associated with the symmetry. This approach offers an alternative to the analysis of critical points in function spaces, typically used in the study of bifurcation of variational problems, and opens the way to the detection of more exotic bifurcations than the simple folds and cusps that are often found in examples.

A mathematical analysis of drug dissolution in the USP flow through apparatus

NASA Astrophysics Data System (ADS)

McDonnell, David; D'Arcy, D. M.; Crane, L. J.; Redmond, Brendan

2018-03-01

This paper applies boundary layer theory to the process of drug dissolution in the USP (United States Pharmacopeia) Flow Through Apparatus. The mass transfer rate from the vertical planar surface of a compact within the device is examined. The theoretical results obtained are then compared with those of experiment. The paper also examines the effect on the dissolution process caused by the interaction between natural and forced convection within the apparatus and the introduction of additional boundaries.

Static Recovery Modeling of Dislocation Density in a Cold Rolled Clad Aluminum Alloy

NASA Astrophysics Data System (ADS)

Penlington, Alex

Clad alloys feature one or more different alloys bonded to the outside of a core alloy, with non-equilibrium, interalloy interfaces. There is limited understanding of the recovery and recrystallization behaviour of cold rolled clad aluminum alloys. In order to optimize the properties of such alloys, new heat treatment processes may be required that differ from what is used for the monolithic alloys. This study examines the recovery behaviour of a cold rolled Novelis Fusion(TM) alloy containing an AA6XXX core with an AA3003 cladding on one side. The bond between alloys appears microscopically discrete and continuous, but has a 30 microm wide chemical gradient. The as-deformed structure at the interalloy region consists of pancaked sub-grains with dislocations at the misorientation boundaries and a lower density organized within the more open interiors. X-ray line broadening was used to extract the dislocation density from the interalloy region and an equivalently deformed AA6XXX following static annealing using a modified Williamson-Hall analysis. This analysis assumed that Gaussian broadening contributions in a pseudo-Voigt function corresponded only to strain from dislocations. The kinetics of the dislocation density evolution to recrystallization were studied isothermally at 2 minute intervals, and isochronally at 175 and 205°C. The data fit the Nes model, in which the interalloy region recovered faster than AA6XXX at 175°C, but was slower at 205°C. This was most likely caused by change in texture and chemistry within this region such as over-aging of AA6XXX . Simulation of a continuous annealing and self homogenization process both with and without pre-recovery indicates a detectable, though small change in the texture and grain size in the interalloy region.

Evolution of mechanical properties of ultrafine grained 1050 alloy annealing with electric current

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cao, Yiheng; He, Lizi, E-mail: helizi@epm.neu.edu.cn; Zhang, Lin

2016-03-15

The tensile properties and microstructures of 1050 aluminum alloy prepared by equal channel angular pressing at cryogenic temperature (cryoECAP) after electric current annealing at 90–210 °C for 3 h were investigated by tensile test, electron back scattering diffraction (EBSD) and transmission electron microscopy (TEM). An unexpected annealing-induced strengthening phenomenon occurs at 90–210 °C, due to a significant decrease in the density of mobile dislocations after annealing, and thus a higher yield stress is required to nucleate alternative dislocation sources during tensile test. The electric current can enhance the motion of dislocations, lead to a lower dislocation density at 90–150 °C,more » and thus shift the peak annealing temperature from 150 °C to 120 °C. Moreover, the electric current can promote the migration of grain boundaries at 150–210 °C, result in a larger grain size at 150 °C and 210 °C, and thus causes a lower yield stress. The sample annealed with electric current has a lower uniform elongation at 90–120 °C, and the deviation in the uniform elongation between samples annealed without and with electric current becomes smaller at 150–210 °C. - Highlights: • An unexpected annealing-induced strengthening phenomenon occurs at 90–210 °C. • The d. c. current can enhance the motion of dislocations at 90–150 °C, and thus shift the peak annealing temperature from 150 °C to 120 °C. • The d. c. current can promote the grain growth at 150–210 °C, and thus cause a lower yield stress. • The DC annealed sample has a lower uniform elongation at 90–120 °C.« less

Change and anisotropy of elastic modulus in sheet metals due to plastic deformation

NASA Astrophysics Data System (ADS)

Ishitsuka, Yuki; Arikawa, Shuichi; Yoneyama, Satoru

2015-03-01

In this study, the effect of the plastic deformation on the microscopic structure and the anisotropy of the elastic modulus in the cold-rolled steel sheet (SPCC) is investigated. Various uniaxial plastic strains (0%, 2.5%, 5%, 7.5%, and 10%) are applied to the annealed SPCC plates, then, the specimens for the tensile tests are cut out from them. The elastic moduli in the longitudinal direction and the transverse direction to the direction that are pre-strained are measured by the tensile tests. Cyclic tests are performed to investigate the effects of the internal friction caused by the movable dislocations in the elastic deformation. Also, the movable dislocations are quantified by the boundary tracking for TEM micrographs. In addition, the behaviors of the change of the elastic modulus in the solutionized and thermal aged aluminum alloy (A5052) are measured to investigate the effect on the movable dislocations with the amount of the depositions. As a result in SPCC, the elastic moduli of the 0° and 90° directions decrease more than 10% as 10% prestrain applied. On the other hand, the elastic modulus shows the recovery behavior after the strain aging and the annealing. The movable dislocation and the internal friction show a tendency to increase as the plastic strain increases. The marked anisotropy is not observed in the elastic modulus and the internal friction. The elastic modulus in A5052 with many and few depositions decreases similarly by the plastic deformation. From the above, the movable dislocations affect the elastic modulus strongly without depending on the deposition amount. Moreover, the elastic modulus recovers after the plastic deformation by reducing the effects of them with the strain aging and the heat treatment.

Influence of deformation on dolomite rim growth kinetics

NASA Astrophysics Data System (ADS)

Helpa, Vanessa; Rybacki, Erik; Grafulha Morales, Luiz Fernando; Dresen, Georg

2015-04-01

Using a gas-deformation apparatus stacks of oriented calcite (CaCO3) and magnesite (MgCO3) single crystals were deformed at T = 750° C and P = 400 MPa to examine the influence of stress and strain on magnesio-calcite and dolomite (CaMg[CO3]2) growth kinetics. Triaxial compression and torsion tests performed at constant stresses between 7 and 38 MPa and test durations between 4 and 171 hours resulted in bulk strains of 0.03-0.2 and maximum shear strains of 0.8-5.6, respectively. The reaction rims consist of fine-grained (2-7 μm) dolomite with palisade-shaped grains growing into magnesite reactants and equiaxed granular dolomite grains next to calcite. In between dolomite and pure calcite, magnesio-calcite grains evolved with an average grain size of 20-40 μm. Grain boundaries tend to be straighter at high bulk strains and equilibrium angles at grain triple junctions are common within the magnesio-calcite layer. Transmission electron microscopy shows almost dislocation free palisades and increasing dislocation density within granular dolomite towards the magnesio-calcite boundary. Within magnesio-calcite grains, dislocations are concentrated at grain boundaries. Variation of time at fixed stress (˜17 MPa) yields a parabolic time dependence of dolomite rim width, indicating diffusion-controlled growth, similar to isostatic rim growth behavior. In contrast, the magnesio-calcite layer growth is enhanced compared to isostatic conditions. Triaxial compression at given time shows no significant change of dolomite rim thickness (11±2 μm) and width of magnesio-calcite layers (33±5 μm) with increasing stress. In torsion experiments, reaction layer thickness and grain size decrease from the center (low stress/strain) to the edge (high strain/stress) of samples. Chemical analysis shows nearly stoichiometric composition of dolomite palisades, but enhanced Ca content within granular grains, indicating local disequilibrium with magnesio-calcite, in particular for twisted samples. The shift from local equilibrium is ˜3 mol% in triaxial compression and ˜7 mol% in torsion. Electron backscatter diffraction analysis reveals a crystallographic preferred orientation (CPO) within the reaction layers with [0001] axes parallel to the compression/rotation axis and poles of {2-1-10} and {10-10} prismatic planes parallel to the reaction interface. Compared to isostatic annealing, the CPO is more pronounced and the amount of low-angle grain boundaries is increased. At the imposed experimental conditions, most of the bulk deformation is accommodated by calcite single, which is stronger than magnesite. Application of flow laws for magnesio-calcite and dolomite suggest that the fine-grained reaction products should deform by grain boundary diffusion creep, resulting in lower flow strength than the single crystal reactants. However, microstructural observations indicate that deformation of granular dolomite and magnesio-calcite is at least partially assisted by dislocation creep, which would result in an almost similar strength to calcite. Therefore, flattening of the reaction layers during triaxial compression may be counterbalanced by enhanced reaction rates, resulting in almost constant layer thickness, independent of the applied stress. For simple shear, the reduced reaction kinetics in the high stress/strain region of twisted samples may be related to increased nucleation rates, resulting in a lower grain size and rim thickness.

Acoustic scattering on spheroidal shapes near boundaries

NASA Astrophysics Data System (ADS)

Miloh, Touvia

2016-11-01

A new expression for the Lamé product of prolate spheroidal wave functions is presented in terms of a distribution of multipoles along the axis of the spheroid between its foci (generalizing a corresponding theorem for spheroidal harmonics). Such an "ultimate" singularity system can be effectively used for solving various linear boundary-value problems governed by the Helmholtz equation involving prolate spheroidal bodies near planar or other boundaries. The general methodology is formally demonstrated for the axisymmetric acoustic scattering problem of a rigid (hard) spheroid placed near a hard/soft wall or inside a cylindrical duct under an axial incidence of a plane acoustic wave.

PLIF Temperature and Velocity Distributions in Laminar Hypersonic Flat-plate Flow

NASA Technical Reports Server (NTRS)

OByrne, S.; Danehy, P. M.; Houwing, A. F. P.

2003-01-01

Rotational temperature and velocity distributions have been measured across a hypersonic laminar flat-plate boundary layer, using planar laser-induced fluorescence. The measurements are compared to a finite-volume computation and a first-order boundary layer computation, assuming local similarity. Both computations produced similar temperature distributions and nearly identical velocity distributions. The disagreement between calculations is ascribed to the similarity solution not accounting for leading-edge displacement effects. The velocity measurements agreed to within the measurement uncertainty of 2 % with both calculated distributions. The peak measured temperature was 200 K lower than the computed values. This discrepancy is tentatively ascribed to vibrational relaxation in the boundary layer.

Directional solidification of silicon in carbon crucibles by an oscillating crucible technique

NASA Technical Reports Server (NTRS)

Daud, T.; Dumas, K. A.; Schwuttke, G. H.; Smetana, P.; Kim, K. M.

1982-01-01

The quality of silicon cast by present techniques is limited by the presence of dislocations and grain boundaries in unseeded growth and by cellular structures with dislocation networks in the case of the seeded growth. To address these concerns, a new method of directional solidification called the oscillating crucible technique (OCT) is developed. During growth, a carbon crucible is oscillated to provide for effective stirring of the melt. This growth technique (seeded growth only), along with material characterization and solar-cell fabrication and testing, is described. Solar-cell efficiencies of up to 13 percent at 100 mW/sq cm area obtained in the single crystalline areas. Minority-carrier diffusion lengths exceeding 100 microns are measured even in the polycrystalline areas of the wafers. Limitations of the present setup and possible future improvements are discussed.

Role of copper in precipitation hardening of high-alloy Cr-Ni cast steels

NASA Astrophysics Data System (ADS)

Gajewski, Mirosław

2006-02-01

The mechanism of strengthening with second-phase particles that results from heat treatment, i.e., precipitate hardening, plays an important role in modern alloys. The strengthening effect of such particles can result from their coherence with the matrix, inhibition of dislocation slip, inhibition of grain boundary slip, as well as hampering recovery processes due to dislocation network pinning. The results of investigations into high-alloy Cr-Ni-Cu cast steels precipitate hardened with highly dispersed ɛ phase particles are presented within. The influence of heat treatment on changes in microstructure, mechanical properties, and morphology of fracture surfaces obtained under loading have been analyzed. It has been demonstrated that, with the appropriate selection of heat treatment parameters, it is possible to control the precipitation of the hardening ɛ phase and, thus, to change the final mechanical and functional properties.

Structural Evolution during Milling, Annealing, and Rapid Consolidation of Nanocrystalline Fe–10Cr–3Al Powder

PubMed Central

Kumar, Rajiv; Bakshi, S. R.; Joardar, Joydip; Parida, S.; Raja, V. S.; Singh Raman, R. K.

2017-01-01

Structural changes during the deformation-induced synthesis of nanocrystalline Fe–10Cr–3Al alloy powder via high-energy ball milling followed by annealing and rapid consolidation by spark plasma sintering were investigated. Reduction in crystallite size was observed during the synthesis, which was associated with the lattice expansion and rise in dislocation density, reflecting the generation of the excess grain boundary interfacial energy and the excess free volume. Subsequent annealing led to the exponential growth of the crystallites with a concomitant drop in the dislocation density. The rapid consolidation of the as-synthesized nanocrystalline alloy powder by the spark plasma sintering, on the other hand, showed only a limited grain growth due to the reduction of processing time for the consolidation by about 95% when compared to annealing at the same temperature. PMID:28772633

Evolution of secondary-phase precipitates during annealing of the 12Kh18N9T steel irradiated with neutrons to a dose of 5 DPA

NASA Astrophysics Data System (ADS)

Tsai, K. V.; Maksimkin, O. P.; Turubarova, L. G.

2007-03-01

The formation and evolution of thermally-induced secondary precipitates in an austenitic stainless steel 12Kh18N9T irradiated in the core of a laboratory reactor VVR-K to a dose of 5 dpa and subjected to post-radiation isochronous annealings for 1 h in a temperature range from 450 to 1050°C have been studied using transmission electron microscopy (TEM) and microhardness measurements. It has been shown that the formation of stitch (secondary) titanium carbides and M 23C6 carbides at grain and twin boundaries after annealing at 1050°C is preceded by a complex evolution of fineparticles of secondary phases (titanium carbides and nitrides) precipitated at dislocation loops and dislocations during annealing at temperatures above 750°C.

Cavitation During Superplastic Forming

PubMed Central

Campbell, John

2011-01-01

Cavitation is the opening of pores during superplastic forming, typically at grain boundary triple points or on second phase grain boundary particles during slip of grain boundaries. Theories for the initiation of cavitation are reviewed. It seems that cavitation is unlikely to occur by processes intrinsic to metals such as dislocation mechanisms or point defect condensation. It is proposed that cavitation can only occur at non-bonded interfaces such as those introduced extrinsically (i.e., from the outside) during the original casting of the metal. These defects, known as oxide bifilms, are naturally introduced during pouring of the liquid metal, and are frozen into the solid, often pushed by dendritic growth into grain boundaries where they are difficult to detect because of their extreme thinness, often measured in nanometres. Their unbonded central interface acts as a crack and can initiate cavitation. Second phase precipitates probably do not nucleate and grow on grain boundaries but grow on bifilms in the boundaries, explaining the apparent association between boundaries, second phase particles and failure initiation. Improved melting and casting techniques can provide metal with reduced or zero bifilm population for which cavitation would not be possible, promising significant improvements in superplastic behaviour. PMID:28824142

Cavitation During Superplastic Forming.

PubMed

Campbell, John

2011-07-08

Cavitation is the opening of pores during superplastic forming, typically at grain boundary triple points or on second phase grain boundary particles during slip of grain boundaries. Theories for the initiation of cavitation are reviewed. It seems that cavitation is unlikely to occur by processes intrinsic to metals such as dislocation mechanisms or point defect condensation. It is proposed that cavitation can only occur at non-bonded interfaces such as those introduced extrinsically (i.e., from the outside) during the original casting of the metal. These defects, known as oxide bifilms, are naturally introduced during pouring of the liquid metal, and are frozen into the solid, often pushed by dendritic growth into grain boundaries where they are difficult to detect because of their extreme thinness, often measured in nanometres. Their unbonded central interface acts as a crack and can initiate cavitation. Second phase precipitates probably do not nucleate and grow on grain boundaries but grow on bifilms in the boundaries, explaining the apparent association between boundaries, second phase particles and failure initiation. Improved melting and casting techniques can provide metal with reduced or zero bifilm population for which cavitation would not be possible, promising significant improvements in superplastic behaviour.

Observation of thermally etched grain boundaries with the FIB/TEM technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Palizdar, Y., E-mail: y.palizdar@merc.ac.ir; San Martin, D.; Ward, M.

2013-10-15

Thermal etching is a method which is able to reveal and characterize grain boundaries, twins or dislocation structures and determine parameters such as grain boundary energies, surface diffusivities or study phase transformations in steels, intermetallics or ceramic materials. This method relies on the preferential transfer of matter away from grain boundaries on a polished sample during heating at high temperatures in an inert/vacuum atmosphere. The evaporation/diffusion of atoms at high temperatures results in the formation of grooves at the intersections of the planes of grain/twin boundaries with the polished surface. This work describes how the combined use of Focussed Ionmore » Beam and Transmission Electron Microscopy can be used to characterize not only the grooves and their profile with the surface, but also the grain boundary line below the groove, this method being complementary to the commonly used scanning probe techniques. - Highlights: • Thermally etched low-carbon steel samples have been characterized by FIB/TEM • Grain boundary (GB) lines below the groove have been characterized in this way • Absence of ghost traces and large θ angle suggests that GB are not stationary but mobile • Observations correlate well with previous works and Mullins' investigations [22].« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nesterova, E.V.; Bouvier, S.; Bacroix, B.

Transmission electron microscopy (TEM) microstructures of a high-strength dual-phase steel DP800 have been examined after moderate plastic deformations in simple shear and uniaxial tension. Special attention has been paid to the effect of the intergranular hard phase (martensite) on the microstructure evolution in the near-grain boundary regions. Quantitative parameters of dislocation patterning have been determined and compared with the similar characteristics of previously examined single-phase steels. The dislocation patterning in the interiors of the ferrite grains in DP800 steel is found to be similar to that already observed in the single-phase IF (Interstitial Free) steel whereas the martensite-affected zones presentmore » a delay in patterning and display very high gradients of continuous (gradual) disorientations associated with local internal stresses. The above stresses are shown to control the work-hardening of dual-phase materials at moderate strains for monotonic loading and are assumed to influence their microstructure evolution and mechanical behavior under strain-path changes. - Highlights: • The microstructure evolution has been studied by TEM in a DP800 steel. • It is influenced by both martensite and dislocations in the initial state. • The DP800 steel presents a high work-hardening rate due to internal stresses.« less

Electrical Impact of SiC Structural Crystal Defects on High Electric Field Devices

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.

1999-01-01

Commercial epilayers are known to contain a variety of crystallographic imperfections. including micropipes, closed core screw dislocations. low-angle boundaries, basal plane dislocations, heteropolytypic inclusions, and non-ideal surface features like step bunching and pits. This paper reviews the limited present understanding of the operational impact of various crystal defects on SiC electrical devices. Aside from micropipes and triangular inclusions whose densities have been shrinking towards manageably small values in recent years, many of these defects appear to have little adverse operational and/or yield impact on SiC-based sensors, high-frequency RF, and signal conditioning electronics. However high-power switching devices used in power management and distribution circuits have historically (in silicon experience) demanded the highest material quality for prolonged safe operation, and are thus more susceptible to operational reliability problems that arise from electrical property nonuniformities likely to occur at extended crystal defects. A particular emphasis is placed on the impact of closed-core screw dislocations on high-power switching devices, because these difficult to observe defects are present in densities of thousands per cm,in commercial SiC epilayers. and their reduction to acceptable levels seems the most problematic at the present time.

Influence of template properties and quantum well number on stimulated emission from Al0.7Ga0.3N/Al0.8Ga0.2N quantum wells

NASA Astrophysics Data System (ADS)

Jeschke, J.; Martens, M.; Hagedorn, S.; Knauer, A.; Mogilatenko, A.; Wenzel, H.; Zeimer, U.; Enslin, J.; Wernicke, T.; Kneissl, M.; Weyers, M.

2018-03-01

AlGaN multiple quantum well laser heterostructures for emission around 240 nm have been grown by metalorganic vapor phase epitaxy on epitaxially laterally overgrown (ELO) AlN/sapphire templates. The edge emitting laser structures showed optically pumped lasing with threshold power densities in the range of 2 MW cm-2. The offcut angle of the sapphire substrates as well as the number and the width of the quantum wells were varied while keeping the total thickness of the gain region constant. A larger offcut angle of 0.2° leads to step bunching on the surface as well as Ga accumulation at the steps, but also to an increased inclination of threading dislocations and coalescence boundaries resulting in a reduced dislocation density and thus a reduced laser threshold in comparison to lasers grown on ELO with an offcut of 0.1°. For low losses, samples with fewer QWs exhibited a lower lasing threshold due to a reduced transparency pump power density while for high losses, caused by a higher threading dislocation density, the quadruple quantum well was favorable due to its higher maximum gain.

Deformation mechanism study of a hot rolled Zr-2.5Nb alloy by transmission electron microscopy. II. In situ transmission electron microscopy study of deformation mechanism change of a Zr-2.5Nb alloy upon heavy ion irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Long, Fei; Daymond, Mark R., E-mail: mark.daymond@queensu.ca; Yao, Zhongwen

2015-03-14

The effect of heavy-ion irradiation on deformation mechanisms of a Zr-2.5Nb alloy was investigated by using the in situ transmission electron microscopy deformation technique. The gliding behavior of prismatic 〈a〉 dislocations has been dynamically observed before and after irradiation at room temperature and 300 °C. Irradiation induced loops were shown to strongly pin the gliding dislocations. Unpinning occurred while loops were incorporated into or eliminated by 〈a〉 dislocations. In the irradiated sample, loop depleted areas with a boundary parallel to the basal plane trace were found by post-mortem observation after room temperature deformation, supporting the possibility of basal channel formation inmore » bulk neutron irradiated samples. Strong activity of pyramidal slip was also observed at both temperatures, which might be another important mechanism to induce plastic instability in irradiated zirconium alloys. Finally, (011{sup ¯}1)〈01{sup ¯}12〉 twinning was identified in the irradiated sample deformed at 300 °C.« less

Deformation mechanism study of a hot rolled Zr-2.5Nb alloy by transmission electron microscopy. II. In situ transmission electron microscopy study of deformation mechanism change of a Zr-2.5Nb alloy upon heavy ion irradiation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Long, Fei; Daymond, Mark R.; Yao, Zhongwen

2015-03-14

The effect of heavy-ion irradiation on deformation mechanisms of a Zr-2.5Nb alloy was investigated by using the in situ transmission electron microscopy deformation technique. The gliding behavior of prismatic < a > dislocations has been dynamically observed before and after irradiation at room temperature and 300 degrees C. Irradiation induced loops were shown to strongly pin the gliding dislocations. Unpinning occurred while loops were incorporated into or eliminated by < a > dislocations. In the irradiated sample, loop depleted areas with a boundary parallel to the basal plane trace were found by post-mortem observation after room temperature deformation, supporting themore » possibility of basal channel formation in bulk neutron irradiated samples. Strong activity of pyramidal slip was also observed at both temperatures, which might be another important mechanism to induce plastic instability in irradiated zirconium alloys. Finally, {01 (1) over bar1}< 0 (1) over bar 12 > twinning was identified in the irradiated sample deformed at 300 degrees C.« less

MaRIE first experiments summaries version: May 9, 2010

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarrao, John L

2010-01-01

A predictive understanding of microstructure-based heterogeneity and its consequences for materials damage & failure and phase transformation initiation is presently lacking. Most metallic materials used in applications are polycrystalline aggregates - individual single crystals separated by grain boundaries. Most of these materials are either metallic alloys or contain impurities. In either case, there is spatial variability in their chemical composition. These materials also contain dislocations which will be distributed in some way throughout the individual grains and increase in density with deformation and typically form dislocation sub-cell arrangements - producing spatial distribution in dislocation density. Many materials also produce twinmore » or slip band structures with deformation which produce further heterogeneity within individual crystals. The objective of this first experiment is to probe the physics of dynamic solid-solid phase transformation and damage at length scales approaching those at which they nucleate in order to gain a detailed understanding of this process and the influence real material microstructure has on these events. These experiments would simultaneously be simulated by the appropriate modeling tools to further develop these predictive tools and to assist in our interpretation of experimental results.« less

Improving optical performance of GaN nanowires grown by selective area growth homoepitaxy: Influence of substrate and nanowire dimensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aseev, P., E-mail: pavel.aseev@isom.upm.es, E-mail: gacevic@isom.upm.es; Gačević, Ž., E-mail: pavel.aseev@isom.upm.es, E-mail: gacevic@isom.upm.es; Calleja, E.

2016-06-20

Series of GaN nanowires (NW) with controlled diameters (160–500 nm) and heights (420–1100 nm) were homoepitaxially grown on three different templates: GaN/Si(111), GaN/AlN/Si(111), and GaN/sapphire(0001). Transmission electron microscopy reveals a strong influence of the NW diameter on dislocation filtering effect, whereas photoluminescence measurements further relate this effect to the GaN NWs near-bandgap emission efficiency. Although the templates' quality has some effects on the GaN NWs optical and structural properties, the NW diameter reduction drives the dislocation filtering effect to the point where a poor GaN template quality becomes negligible. Thus, by a proper optimization of the homoepitaxial GaN NWs growth, the propagationmore » of dislocations into the NWs can be greatly prevented, leading to an exceptional crystal quality and a total dominance of the near-bandgap emission over sub-bandgap, defect-related lines, such as basal stacking faults and so called unknown exciton (UX) emission. In addition, a correlation between the presence of polarity inversion domain boundaries and the UX emission lines around 3.45 eV is established.« less

A phenomenological creep model for nickel-base single crystal superalloys at intermediate temperatures

NASA Astrophysics Data System (ADS)

Gao, Siwen; Wollgramm, Philip; Eggeler, Gunther; Ma, Anxin; Schreuer, Jürgen; Hartmaier, Alexander

2018-07-01

For the purpose of good reproduction and prediction of creep deformation of nickel-base single crystal superalloys at intermediate temperatures, a phenomenological creep model is developed, which accounts for the typical γ/γ‧ microstructure and the individual thermally activated elementary deformation processes in different phases. The internal stresses from γ/γ‧ lattice mismatch and deformation heterogeneity are introduced through an efficient method. The strain hardening, the Orowan stress, the softening effect due to dislocation climb along γ/γ‧ interfaces and the formation of < 112> dislocation ribbons, and the Kear–Wilsdorf-lock effect as key factors in the main flow rules are formulated properly. By taking the cube slip in < 110> \\{100\\} slip systems and < 112> \\{111\\} twinning mechanisms into account, the creep behavior for [110] and [111] loading directions are well captured. Without specific interaction and evolution of dislocations, the simulations of this model achieve a good agreement with experimental creep results and reproduce temperature, stress and crystallographic orientation dependences. It can also be used as the constitutive relation at material points in finite element calculations with complex boundary conditions in various components of superalloys to predict creep behavior and local stress distributions.

High-Burnup-Structure (HBS): Model Development in MARMOT for HBS Formation and Stability Under Radiation and High Temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ahmed, K.; Bai, X.; Zhang, Y.

2016-09-01

A detailed phase field model for the formation of High Burnup Structure (HBS) was developed and implemented in MARMOT. The model treats the HBS formation as an irradiation-induced recrystallization. The model takes into consideration the stored energy associated with dislocations formed under irradiation. The accumulation of radiation damage, hence, increases the system free energy and triggers recrystallization. The increase in the free energy due to the formation of new grain boundaries is offset by the reduction in the free energy by creating dislocation-free grains at the expense of the deformed grains. The model was first used to study the growthmore » of recrystallized flat and circular grains. The model reults were shown to agree well with theorrtical predictions. The case of HBS formation in UO2 was then investigated. It was found that a threshold dislocation density of (or equivalently a threshold burn-up of 33-40 GWd/t) is required for HBS formation at 1200K, which is in good agrrement with theory and experiments. In future studies, the presence of gas bubbles and their effect on the formation and evolution of HBS will be considered.« less

A Cosserat crystal plasticity and phase field theory for grain boundary migration

NASA Astrophysics Data System (ADS)

Ask, Anna; Forest, Samuel; Appolaire, Benoit; Ammar, Kais; Salman, Oguz Umut

2018-06-01

The microstructure evolution due to thermomechanical treatment of metals can largely be described by viscoplastic deformation, nucleation and grain growth. These processes take place over different length and time scales which present significant challenges when formulating simulation models. In particular, no overall unified field framework exists to model concurrent viscoplastic deformation and recrystallization and grain growth in metal polycrystals. In this work a thermodynamically consistent diffuse interface framework incorporating crystal viscoplasticity and grain boundary migration is elaborated. The Kobayashi-Warren-Carter (KWC) phase field model is extended to incorporate the full mechanical coupling with material and lattice rotations and evolution of dislocation densities. The Cosserat crystal plasticity theory is shown to be the appropriate framework to formulate the coupling between phase field and mechanics with proper distinction between bulk and grain boundary behaviour.

Modeling elasticity in crystal growth.

PubMed

Elder, K R; Katakowski, Mark; Haataja, Mikko; Grant, Martin

2002-06-17

A new model of crystal growth is presented that describes the phenomena on atomic length and diffusive time scales. The former incorporates elastic and plastic deformation in a natural manner, and the latter enables access to time scales much larger than conventional atomic methods. The model is shown to be consistent with the predictions of Read and Shockley for grain boundary energy, and Matthews and Blakeslee for misfit dislocations in epitaxial growth.

Numerical Study on Stress Heterogeneity Development in Two-Phase Rocks with Large Rheological Contrast and Implications in the Lower Crust

NASA Astrophysics Data System (ADS)

Xu, Junshan; Zhang, Baohua

2018-03-01

Development of stress heterogeneity in two-phase rocks was investigated via a finite element method at 1000-1200 K and 100 MPa. Two groups of rock models were considered: anorthite-diopside and anorthite-clinopyroxene, with a phase volume ratio of 1:1 in each group and different dislocation creep rates between phases ( 4-8 orders of magnitude). Our numerical results indicate that the stress inside the model can be several times higher than the differential stress applied to the model and stress will tend to concentrate in hard phase, especially near the sharp boundaries with soft phase. Moreover, large stress gradient in hard phase and nearly homogeneous stress in soft phase will lead to the initialization of localized dynamic recrystallization or fracture. These numerical observations suggest that the rheological contrast between two phases plays a crucial role in stress heterogeneity rather than other factors (such as grain size, the boundary conditions or mesh density), which may eventually accelerate development of stress heterogeneity in the lower crust. Our study provides new insights into the dynamic processes of grain size reduction in the lower crust, which may cause the transformation from dislocation creep to diffusion creep and enable the weakened shear zones.

Deformation localization and dislocation channel dynamics in neutron-irradiated austenitic stainless steels

DOE PAGES

Gussev, Maxim N.; Field, Kevin G.; Busby, Jeremy T.

2015-02-24

We investigated dynamics of deformation localization and dislocation channel formation in situ in a neutron irradiated AISI 304 austenitic stainless steel and a model 304-based austenitic alloy by combining several analytical techniques including optic microscopy and laser confocal microscopy, scanning electron microscopy, electron backscatter diffraction and transmission electron microscopy. Channel formation was observed at 70% of the formal tensile yield stress for both alloys. It was shown that triple junction points do not always serve as a source of dislocation channels; at stress levels below the yield stress, channels often formed near the middle of the grain boundary. For amore » single grain, the role of elastic stiffness value (Young modulus) in the channel formation was analyzed; it was shown that in the irradiated 304 steels the initial channels appeared in soft grains with a high Schmid factor located near stiff grains with high elastic stiffness. Moreover, the spatial organization of channels in a single grain was analyzed; it was shown that secondary channels operating in the same slip plane as primary channels often appeared at the middle or at one third of the way between primary channels. The twinning nature of dislocation channels was analyzed for grains of different orientation using TEM. Finally, it was shown that in the AISI 304 steel, channels were twin-free in grains oriented close to [001] and [101] of standard unit triangle; [111]-grains and grains oriented close to Schmid factor maximum contained deformation twins.« less

On the nature of L1{sub 0} ordering in equiatomic AuNi and AuCu thin films grown on Au(001)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dynna, M.; Marty, A.; Gilles, B.

1997-01-01

The L1{sub 0} ordering of thin epitaxial films having a (001) surface normal subject to elastic constraints imposed by a similarly oriented substrate has been investigated both experimentally and theoretically. Thin AuNi films grown by MBE at room temperature on Au(001) by means of the alternating deposition of Au and Ni are found to possess a L1{sub 0} structure free of periodic antiphase boundaries when growth is controlled in such a way as to ensure that the quantity of Au or Ni deposited is almost exactly equal to one monolayer. If such control is not exercised during growth, a structuremore » having periodic antiphase boundaries is formed. This behavior stands in contrast to that of AuCu during room temperature MBE growth on Au(001), where a strongly ordered L2{sub 0} structure free of antiphase boundaries is formed even on the codeposition of Au and Cu. The effect of elastic constraints on the state of order in an alloy film which undergoes an L2{sub 0} order-disorder transition is examined as a function of temperature, lattice mismatch, and film thickness within the context of a model which allows for the introduction of dislocations in order to relieve misfit strain. Calculations are performed in detail for the case of AuCu, where particular attention is paid to the coupling between film thickness, the number of misfit dislocations present at equilibrium, and the state of order.« less

The role of local strains from prior cold work on stress corrosion cracking of α-brass in Mattsson's solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ulaganathan, Jaganathan, E-mail: jagan.ulaganathan@mail.utoronto.ca; Newman, Roger C., E-mail: roger.newman@utoronto.ca

2014-06-01

The dynamic strain rate ahead of a crack tip formed during stress corrosion cracking (SCC) under a static load is assumed to arise from the crack propagation. The strain surrounding the crack tip would be redistributed as the crack grows, thereby having the effect of dynamic strain. Recently, several studies have shown cold work to cause accelerated crack growth rates during SCC, and the slip-dissolution mechanism has been widely applied to account for this via a supposedly increased crack-tip strain rate in cold worked material. While these interpretations consider cold work as a homogeneous effect, dislocations are generated inhomogeneously withinmore » the microstructure during cold work. The presence of grain boundaries results in dislocation pile-ups that cause local strain concentrations. The local strains generated from cold working α-brass by tensile elongation were characterized using electron backscatter diffraction (EBSD). The role of these local strains in SCC was studied by measuring the strain distributions from the same regions of the sample before cold work, after cold work, and after SCC. Though, the cracks did not always initiate or propagate along boundaries with pre-existing local strains from the applied cold work, the local strains surrounding the cracked boundaries had contributions from both the crack propagation and the prior cold work. - Highlights: • Plastic strain localization has a complex relationship with SCC susceptibility. • Surface relief created by cold work creates its own granular strain localization. • Cold work promotes crack growth but several other factors are involved.« less

Asymmetries in surface waves and reflection/transmission characteristics associated with topological insulators

NASA Astrophysics Data System (ADS)

Mackay, Tom G.; Chiadini, Francesco; Fiumara, Vincenzo; Scaglione, Antonio; Lakhtakia, Akhlesh

2017-08-01

Three numerical studies were undertaken involving the interactions of plane waves with topological insulators. In each study, the topologically insulating surface states of the topological insulator were represented through a surface admittance. Canonical boundary-value problems were solved for the following cases: (i) Dyakonov surface-wave propagation guided by the planar interface of a columnar thin film and an isotropic dielectric topological insulator; (ii) Dyakonov-Tamm surface-wave propagation guided by the planar interface of a structurally chiral material and an isotropic dielectric topological insulator; and (iii) reflection and transmission due to the planar interface of a topologically insulating columnar thin film and vacuum. The nonzero surface admittance resulted in asymmetries in the wave speeds and decay constants of the surface waves in studies (i) and (ii). The nonzero surface admittance resulted in asymmetries in the reflectances and transmittances in study (iii).

Perovskite-fullerene hybrid materials suppress hysteresis in planar diodes

NASA Astrophysics Data System (ADS)

Xu, Jixian; Buin, Andrei; Ip, Alexander H.; Li, Wei; Voznyy, Oleksandr; Comin, Riccardo; Yuan, Mingjian; Jeon, Seokmin; Ning, Zhijun; McDowell, Jeffrey J.; Kanjanaboos, Pongsakorn; Sun, Jon-Paul; Lan, Xinzheng; Quan, Li Na; Kim, Dong Ha; Hill, Ian G.; Maksymovych, Peter; Sargent, Edward H.

2015-05-01

Solution-processed planar perovskite devices are highly desirable in a wide variety of optoelectronic applications; however, they are prone to hysteresis and current instabilities. Here we report the first perovskite-PCBM hybrid solid with significantly reduced hysteresis and recombination loss achieved in a single step. This new material displays an efficient electrically coupled microstructure: PCBM is homogeneously distributed throughout the film at perovskite grain boundaries. The PCBM passivates the key PbI3- antisite defects during the perovskite self-assembly, as revealed by theory and experiment. Photoluminescence transient spectroscopy proves that the PCBM phase promotes electron extraction. We showcase this mixed material in planar solar cells that feature low hysteresis and enhanced photovoltage. Using conductive AFM studies, we reveal the memristive properties of perovskite films. We close by positing that PCBM, by tying up both halide-rich antisites and unincorporated halides, reduces electric field-induced anion migration that may give rise to hysteresis and unstable diode behaviour.

The Effect of Twin Boundaries on the Spectroscopic Performance of CdZnTe Detectors

NASA Technical Reports Server (NTRS)

Parker, Bradford H.; Stahle, C. M.; Roth, D.; Babu, S.; Tueller, Jack; Powers, Edward I. (Technical Monitor)

2001-01-01

Most single grains in cadmium zinc telluride (CdZnTe) grown by the high-pressure Bridgman (HPB) technique contain multiple twin boundaries. As a consequence, twin boundaries are one of the most common macroscopic material defects found in large area (400 to 700 sq mm) CdZnTe specimens obtained from HPB ingots. Due to the prevalence of twin boundaries, understanding their effect on detector performance is key to the material selection process. Twin boundaries in several 2 mm thick large area specimens were first, documented using infrared transmission imaging. These specimens were then fabricated into either 2 mm pixel or planar detectors in order to examine the effect of the twin boundaries on detector performance. Preliminary results show that twin boundaries, which are decorated with tellurium inclusions, produce a reduction in detector efficiency and a degradation in resolution. The extent of the degradation appears to be a function of the density of tellurium inclusions.

Enhanced ionic conductivity in planar sodium-β"-alumina electrolyte for electrochemical energy storage applications.

PubMed

La Rosa, Daniela; Monforte, Giuseppe; D'Urso, Claudia; Baglio, Vincenzo; Antonucci, Vincenzo; Aricò, Antonino S

2010-12-17

Solid Na-β"-Al₂O₃ electrolyte is prepared by a simple chemical route involving a pseudo-boehmite precursor and thermal treatment. Boehmite powder is used for manufacturing the planar electrolyte with appropriate bulk density after firing at 1500 °C. The structure, morphology, and surface properties of precursor powders and sintered electrolytes are investigated by X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS). As shown by XRD and TEM analyses, nanometer-sized particles are obtained for the boehmite precursor and a pure crystallographic phase is achieved for the sintered electrolyte. SEM analysis of the cross-section indicates good sintering characteristics. XPS shows a higher Na/Al atomic ratio on the surface for the planar electrolyte compared to a commercial tubular electrolyte (0.57 vs. 0.46). Energy-dispersive X-ray microanalysis (EDX) shows an Na/Al ratio in the bulk of 0.16, similar in the two samples. The ionic conductivity of the planar electrolyte is larger than that measured on a commercial tube of sodium-β"-alumina in a wide temperature range. At 350 °C, conductivity values of 0.5 S cm⁻¹ and 0.26 S cm⁻¹ are obtained for the planar electrolyte and the commercial tube, respectively. AC-impedance spectra show smaller grain boundary effects in the planar electrolyte than in the tubular electrolyte. These favorable properties may increase the perspectives for applying planar Na-β"-Al₂O₃ electrolytes in high-temperature batteries.

The high temperature impact response of tungsten and chromium

NASA Astrophysics Data System (ADS)

Zaretsky, E. B.; Kanel, G. I.

2017-09-01

The evolution of elastic-plastic shock waves has been studied in pure polycrystalline tungsten and chromium at room and elevated temperatures over propagation distances ranging from 0.05 to 3 mm (tungsten) and from 0.1 to 2 mm (chromium). The use of fused silica windows in all but one experiment with chromium and in several high temperature experiments with tungsten led to the need for performing shock and optic characterization of these windows over the 300-1200 K temperature interval. Experiments with tungsten and chromium samples showed that annealing of the metals transforms the initial ramping elastic wave into a jump-like wave, substantially increasing the Hugoniot elastic limits of the metals. With increased annealing time, the spall strength of the two metals slightly increases. Both at room and at high temperatures, the elastic precursor in the two metals decays in two distinct regimes. At propagation distances smaller than ˜1 mm (tungsten) or ˜0.5 mm (chromium), decay is fast, with the dislocation motion and multiplication being controlled by phonon viscous drag. At greater distances, the rate of decay becomes much lower, with control of the plastic deformation being passed to the thermally activated generation and motion of dislocation double-kinks. The stress at which this transition takes place virtually coincides with the Peierls stress τP of the active glide system. Analysis of the annealing effects in both presently and previously studied BCC metals (i.e., Ta, V, Nb, Mo, W, and Cr) and of the dependencies of their normalized Peierls stresses τP(θ) /τP(0 ) on the normalized temperature θ=T /Tm allows one to conclude that the non-planar, split into several glide planes, structure of the dislocation core in these metals is mainly responsible for their plastic deformation features.

Effect of zone size on the convergence of exact solutions for diffusion in single phase systems with planar, cylindrical or spherical geometry

NASA Technical Reports Server (NTRS)

Unnam, J.; Tenney, D. R.

1981-01-01

Exact solutions for diffusion in single phase binary alloy systems with constant diffusion coefficient and zero-flux boundary condition have been evaluated to establish the optimum zone size of applicability. Planar, cylindrical and spherical interface geometry, and finite, singly infinite, and doubly infinite systems are treated. Two solutions are presented for each geometry, one well suited to short diffusion times, and one to long times. The effect of zone-size on the convergence of these solutions is discussed. A generalized form of the diffusion solution for doubly infinite systems is proposed.

Ductile failure initiation and evolution in porous polycrystalline aggregates due to interfacial effects

NASA Astrophysics Data System (ADS)

Ashmawi, Waeil Muhammad Al-Anwar

New analytical and computational formulations have been developed for the investigation of micro structurally induced ductile failure mechanisms in porous polycrystalline aggregates with low and high (CSL) angle grain-boundaries (GBs). A multiple-slip rate-dependent crystalline constitutive formulation that is coupled to the evolution of mobile and immobile dislocation densities, a new internal porosity formulation for void nucleation and growth, and specialized computational schemes have been developed to obtain a detailed understanding of the multi-scale interrelated physical mechanisms that result in ductile failure in polycrystalline materials. Comprehensive transmission and pile-up mechanisms have also been introduced to investigate dislocation-density impedance and slip-rate incompatibility at the GBs. The interrelated effects of GB orientation, mobile and immobile dislocation densities, strain hardening, geometrical softening, localized plastic strains, and dislocation-density transmission and blockage on void growth, interaction, and coalescence have been studied. Criteria have been developed to identify and monitor the initiation and development of potential dislocation-density activity sites adjacent to GB regions. These interactions play an important role in the formation of GB pile-up and transmission regions. The effects of GB structure and orientation on ductile failure have been accounted for by the development of GB interfacial kinematic conditions that account for a multitude of dislocation-density interactions with GBs, such as full and partial transmission, impedance, blockage, and absorption. Pile-ups and transmission regions are identified and monitored as the deformation and failure evolve. These kinematic conditions are linked to the initiation and evolution of failure modes by the development of a new internal porosity evolution formulation that accounts for void nucleation and growth. The internal porosity relation is coupled with the proposed dislocation-density based crystalline constitutive formulation, the interfacial GB dislocation-density interaction models, and the specialized computational schemes to obtain detailed predictions of the behavior of aggregates with explicit voids that have different orientations and combinations of sizes, shapes, and spacings. Results from the present study indicate that material failure is a competition between different interrelated effects, such as stress triaxiality, accumulated plastic shear strain, temperature, dislocation density concentration, and grain and GB crystallographic orientations. For all void arrangements, as the void size is increased, specimen necking is diffuse and failure is concentrated in the ligament regions. Furthermore, there are more dislocation-density activity sites for potential transmission and pile-ups at the GBs. Failure is concentrated along the void peripheries and within intervoid ligaments. It has been shown that the evolution of the mobile dislocation density saturation curves, and their saturation rate are directly related to the aggregate response. Nucleation and growth for all void distributions have occurred in regions of maximum dislocation density and along preferred crystallographic orientations. Spatial distributions of porosity, accumulated plastic strains, and pressure have been obtained to further elucidate how these parameters evolve and affect void to void interaction in critical ligament and localized regions as a function of intervoid spacing and nominal strains. These failure predictions can be also used to identify intergranular and transgranular failure propagation. The present study underscores the importance of using dislocation-density based multiple-slip crystalline constitutive formulations and GB interfacial mechanisms that are consistent with experimental observations and results to accurately characterize the microstructural evolution of deformation and failure modes on a length scale that is commensurate with the material competition between the inherent strengthening and softening mechanisms of crystalline systems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Manjunath, Naren; Samajdar, Rhine; Jain, Sudhir R., E-mail: srjain@barc.gov.in

Recently, the nodal domain counts of planar, integrable billiards with Dirichlet boundary conditions were shown to satisfy certain difference equations in Samajdar and Jain (2014). The exact solutions of these equations give the number of domains explicitly. For complete generality, we demonstrate this novel formulation for three additional separable systems and thus extend the statement to all integrable billiards.

Turbulent Boundary Layer on a Cylinder in Axial Flow

DTIC Science & Technology

1988-09-29

finding the wall shea stress. Finally, ft ;hould be noted that the wall shear stress can be found from the streamwrwise gradient of the mornsntum...somewhat butter collapse than inner scaling, suggesting that the outer flow affects events at the wall. By comparison, the burst frequency in a planar