Science.gov

Sample records for al grain boundaries

  1. Ab initio investigation of grain boundary cohesion in Al alloys

    NASA Astrophysics Data System (ADS)

    Zhang, Shengjun; Kontsevoi, Oleg Y.; Freeman, A. J.; Olson, G. B.

    2010-03-01

    Strength and hardness of aluminum alloys can be substantially increased by alloying with Mg, Zn, Cu, Si, and other elements. The main drawback of Al alloys is their susceptibility to stress corrosion cracking, which is caused by alloying impurities segregated at grain boundaries. We investigated the embrittling and cohesion-enhancing effects of impurities on a σ5(012)[100] grain boundary in Al by means of the full-potential linearized augmented plane-wave (FLAPW) method within the framework of the Rice-Wang thermodynamic model and within the ab initio tensile test approach. We calculated segregation energies, analyzed local atomic configurations, electronic structures and spatial charge density distributions around segregated impurities, and identified the roles of atomic size and the bonding behavior of the impurity with the surrounding Al atoms. The results show that He, H and Na are strong embrittlers, Zn is a weak embrittler, while Sc, B, Cu and Mg are cohesion enhancers. We further evaluated the effect of co-alloying with two or more elements on grain boundary strength. This work provides a fundamental basis for the design of high strength Al alloys.

  2. Improve sensitization and corrosion resistance of an Al-Mg alloy by optimization of grain boundaries.

    PubMed

    Yan, Jianfeng; Heckman, Nathan M; Velasco, Leonardo; Hodge, Andrea M

    2016-01-01

    The sensitization and subsequent intergranular corrosion of Al-5.3 wt.% Mg alloy has been shown to be an important factor in stress corrosion cracking of Al-Mg alloys. Understanding sensitization requires the review of grain boundary character on the precipitation process which can assist in developing and designing alloys with improved corrosion resistance. This study shows that the degree of precipitation in Al-Mg alloy is dependent on grain boundary misorientation angle, adjacent grain boundary planes and grain boundary types. The results show that the misorientation angle is the most important factor influencing precipitation in grain boundaries of the Al-Mg alloy. Low angle grain boundaries (≤15°) have better immunity to precipitation and grain boundary acid attack. High angle grain boundaries (>15°) are vulnerable to grain boundary acid attack. Grain boundaries with adjacent plane orientations near to {100} have potential for immunity to precipitation and grain boundary acid attack. This work shows that low Σ (Σ ≤ 29) coincident site lattice (CSL) grain boundaries have thinner β precipitates. Modified nitric acid mass loss test and polarization test demonstrated that the global corrosion resistance of sputtered Al-Mg alloy is enhanced. This may be attributed to the increased fractions of low Σ (Σ ≤ 29) CSL grain boundaries after sputtering. PMID:27230299

  3. Improve sensitization and corrosion resistance of an Al-Mg alloy by optimization of grain boundaries

    PubMed Central

    Yan, Jianfeng; Heckman, Nathan M.; Velasco, Leonardo; Hodge, Andrea M.

    2016-01-01

    The sensitization and subsequent intergranular corrosion of Al-5.3 wt.% Mg alloy has been shown to be an important factor in stress corrosion cracking of Al-Mg alloys. Understanding sensitization requires the review of grain boundary character on the precipitation process which can assist in developing and designing alloys with improved corrosion resistance. This study shows that the degree of precipitation in Al-Mg alloy is dependent on grain boundary misorientation angle, adjacent grain boundary planes and grain boundary types. The results show that the misorientation angle is the most important factor influencing precipitation in grain boundaries of the Al-Mg alloy. Low angle grain boundaries (≤15°) have better immunity to precipitation and grain boundary acid attack. High angle grain boundaries (>15°) are vulnerable to grain boundary acid attack. Grain boundaries with adjacent plane orientations near to {100} have potential for immunity to precipitation and grain boundary acid attack. This work shows that low Σ (Σ ≤ 29) coincident site lattice (CSL) grain boundaries have thinner β precipitates. Modified nitric acid mass loss test and polarization test demonstrated that the global corrosion resistance of sputtered Al-Mg alloy is enhanced. This may be attributed to the increased fractions of low Σ (Σ ≤ 29) CSL grain boundaries after sputtering. PMID:27230299

  4. Improve sensitization and corrosion resistance of an Al-Mg alloy by optimization of grain boundaries

    NASA Astrophysics Data System (ADS)

    Yan, Jianfeng; Heckman, Nathan M.; Velasco, Leonardo; Hodge, Andrea M.

    2016-05-01

    The sensitization and subsequent intergranular corrosion of Al-5.3 wt.% Mg alloy has been shown to be an important factor in stress corrosion cracking of Al-Mg alloys. Understanding sensitization requires the review of grain boundary character on the precipitation process which can assist in developing and designing alloys with improved corrosion resistance. This study shows that the degree of precipitation in Al-Mg alloy is dependent on grain boundary misorientation angle, adjacent grain boundary planes and grain boundary types. The results show that the misorientation angle is the most important factor influencing precipitation in grain boundaries of the Al-Mg alloy. Low angle grain boundaries (≤15°) have better immunity to precipitation and grain boundary acid attack. High angle grain boundaries (>15°) are vulnerable to grain boundary acid attack. Grain boundaries with adjacent plane orientations near to {100} have potential for immunity to precipitation and grain boundary acid attack. This work shows that low Σ (Σ ≤ 29) coincident site lattice (CSL) grain boundaries have thinner β precipitates. Modified nitric acid mass loss test and polarization test demonstrated that the global corrosion resistance of sputtered Al-Mg alloy is enhanced. This may be attributed to the increased fractions of low Σ (Σ ≤ 29) CSL grain boundaries after sputtering.

  5. Grain boundaries

    SciTech Connect

    Balluffi, R.W.; Bristowe, P.D.

    1991-01-01

    The present document is a progress report describing the work accomplished to date during the second year of our four-year grant (February 15, 1990--February 14, 1994) to study grain boundaries. The research was focused on the following three major efforts: Study of the atomic structure of grain boundaries by means of x-ray diffraction, transmission electron microscopy and computer modeling; study of short-circuit diffusion along grain boundaries; and development of a Thin-film Deposition/Bonding Apparatus for the manufacture of high purity bicrystals.

  6. Segregation of solute elements at grain boundaries in an ultrafine grained Al-Zn-Mg-Cu alloy.

    PubMed

    Sha, Gang; Yao, Lan; Liao, Xiaozhou; Ringer, Simon P; Chao Duan, Zhi; Langdon, Terence G

    2011-05-01

    The solute segregation at grain boundaries (GBs) of an ultrafine grained (UFG) Al-Zn-Mg-Cu alloy processed by equal-channel angular pressing (ECAP) at 200 °C was characterised using three-dimensional atom probe. Mg and Cu segregate strongly to the grain boundaries. In contrast, Zn does not always show clear segregation and may even show depletion near the grain boundaries. Trace element Si selectively segregates at some GBs. An increase in the number of ECAP passes leads to a decrease in the grain size but an increase in solute segregation at the boundaries. The significant segregation of alloying elements at the boundaries of ultrafine-grained alloys implies that less solutes will be available in the matrix for precipitation with a decrease in the average grain size. PMID:21159437

  7. Grain boundary grooving of Al-bicrystals in the presence of a liquid Al-In alloy

    NASA Astrophysics Data System (ADS)

    Ratke, L.; Vogel, H. J.

    1987-02-01

    Grain boundary grooving of the Al bicrystal by diffusion of Al through an In-rich liquid was investigated at different temperatures below the monotectic. An instability of the groove profile is observed leading to a completely different groove profile than theoretically predicted by the theory of Mullins. The occurrence of this instability is explained by the existence of a second process disturbing the groove kinetics: grain boundary diffusion of In atoms into the bicrystal boundary.

  8. A double species model for study of relaxation of impure Ni 3Al grain boundaries

    NASA Astrophysics Data System (ADS)

    Zheng, Li-Ping; Ma, Yu-Gang; Han, Jia-Guang; Li, D. X.; Zhang, Xiu-Rong

    2004-04-01

    Based on the Monte Carlo simulation conjoined with the embedded atom method (EAM) potentials, the double species model is established to study relaxation of impure Ni 3Al grain boundaries. The present double species model suggests that the impure atoms are not only segregating species but also inducing species. The present model also suggests that study of combination of the positive (the impure atoms induce Ni atoms to substitute into Al sites) and the negative (the impure atoms substitute into Ni sites) bulk effects of impure atoms is available, in order to understand dependence of the cohesion of the impure Ni 3Al grain boundary (or the Ni enrichment at the impure Ni 3Al grain boundary) on the bulk concentration of impure atoms. The double species model is clarified in comparison between the Ni 3AlB and the Ni 3AlMg systems.

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

    PubMed Central

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

    2016-01-01

    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. PMID:27034075

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

    NASA Astrophysics Data System (ADS)

    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.

  11. Molecular dynamics simulation of Ga penetration along grain boundaries in Al: a dislocation climb mechanism.

    PubMed

    Nam, Ho-Seok; Srolovitz, David J

    2007-07-13

    Many systems where a liquid metal is in contact with a polycrystalline solid exhibit deep liquid grooves where the grain boundary meets the solid-liquid interface. For example, liquid Ga quickly penetrates deep into grain boundaries in Al, leading to intergranular fracture under very small stresses. We report on a series of molecular dynamics simulations of liquid Ga in contact with an Al bicrystal. We identify the mechanism for liquid metal embrittlement, develop a new model for it, and show that is in excellent agreement with both simulation and experimental data. PMID:17678231

  12. Grain boundary-precipitate interactions in {gamma}{prime} Ni{sub 3}(Al,Ti)

    SciTech Connect

    Gehanno, V.; Turi, M.L.; Weatherly, G.C.; Purdy, G.R.

    1995-07-01

    The authors report here on the evolution of microstructure in ordered Ni{sub 78}Al{sub 18}Ti{sub 4}, cold-worked, then recrystallized, and isothermally treated at 800 C to precipitate the disordered solid solution {gamma}. The first precipitates to appear are small coherent intragranular equiaxed particles, and larger heterogeneously nucleated precipitates on grain boundaries and at triple junctions. With continued aging, the coherent intragranular precipitates grow and become plate like, and the grain boundaries begin to move, dissolving the intragranular particles as they are encountered, and sweeping solute to the incoherent precipitates at the triple junctions. The driving forces for grain boundary motion are considered to be the interfacial energy and the elastic strain energy of the coherent array.

  13. Quantitative Measurements of Grain Boundary Sliding in an Ultrafine-Grained Al Alloy by Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Han, Jung H.; Mohamed, Farghalli A.

    2011-12-01

    In the current study, quantitative measurements for grain boundary sliding (GBS) in ultrafine-grained (UFG) 5083 Al by atomic force microscopy (AFM) were performed. An ion beam polishing and etching technique was used to reveal grain boundaries in the alloy for AFM characterization. A comparison between the average grain sizes measured from AFM images and those estimated from transmission electron microscopy micrographs and electron backscatter diffraction (EBSD) maps showed excellent agreement. The vertical offset of GBS was measured by comparing predeformation and postdeformation AFM images. By analyzing these measurements, the contribution of GBS to the total tensile strain in 5083 Al was estimated as 25 pct at a strain rate of 10-4 seconds-1 and a temperature of 473 K (200 °C). It was demonstrated that the relatively low value of the contribution of GBS to the total strain is most likely the result of testing UFG 5083 Al under experimental conditions that favor the dominance of region I (low-stress region) of the sigmoidal behavior characterizing high-strain-rate superplasticity, which was reported previously for the alloy.

  14. Grain-boundary contamination and ductility loss in boron-doped Ni3Al

    NASA Astrophysics Data System (ADS)

    Takeyama, M.; Liu, C. T.

    1989-10-01

    The effect of heat treatment on ductility loss in a boron-doped Ni3Al was studied by tensile tests of alloy specimens exposed to contaminated environments. Specimens heat-treated extensively in evacuated quartz capsules at 1323 K exhibit only 3.3 pct ductility at 1033 K, whereas a previous study reported a tensile ductility of about 24 pet for specimens heat-treated in a high vacuum system. Aluminum oxide and silicon-contaminated regions were observed at and near external surfaces of capsule-annealed specimens. The reactions occurring during heat treatment are interpreted in terms of thermodynamics. An Auger electron spectroscopy study revealed oxygen penetration along grain boundaries during capsule annealing. Although the surface oxide layer and silicon contamination both contribute to some reductions in ductility, the major cause for embrittlement comes from oxygen penetration along grain boundaries.

  15. Influence of Al grain boundaries segregations and La-doping on embrittlement of intermetallic NiAl

    NASA Astrophysics Data System (ADS)

    Kovalev, Anatoly I.; Wainstein, Dmitry L.; Rashkovskiy, Alexander Yu.

    2015-11-01

    The microscopic nature of intergranular fracture of NiAl was experimentally investigated by the set of electron spectroscopy techniques. The paper demonstrates that embrittlement of NiAl intermetallic compound is caused by ordering of atomic structure that leads to formation of structural aluminum segregations at grain boundaries (GB). Such segregations contain high number of brittle covalent interatomic bonds. The alloying by La increases the ductility of material avoiding Al GB enrichment and disordering GB atomic structure. The influence of La alloying on NiAl mechanical properties was investigated. GB chemical composition, atomic and electronic structure transformations after La doping were investigated by AES, XPS and EELFS techniques. To qualify the interatomic bonds metallicity the Fermi level (EF) position and electrons density (neff) in conduction band were determined in both undoped and doped NiAl. Basing on experimental results the physical model of GB brittleness formation was proposed.

  16. 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.

  17. Evolution of Grain Boundary Precipitates in Al 7075 Upon Aging and Correlation with Stress Corrosion Cracking Behavior

    NASA Astrophysics Data System (ADS)

    Goswami, Ramasis; Lynch, Stanley; Holroyd, N. J. Henry; Knight, Steven P.; Holtz, Ronald L.

    2013-03-01

    Transmission electron microscopy (TEM) was employed to investigate the microchemistry and microstructure of grain boundary precipitates in Al 7075 aged at room temperature for several hours, at 393 K (120 °C) for 12 hours (under aged), at peak aged (T651) and over aged (T73) conditions. High resolution TEM analysis of precipitates at grain boundaries and fine probe energy dispersive spectrometry showed that the grain boundary precipitates at peak and over aged conditions are hexagonal η phase with stoichiometry Mg(Cu x Zn1- x )2. Considerable increase in Cu content in the grain boundary η in the over aged condition compared to the peak aged condition was observed. The average Cu content in the over aged condition was found to be 20 at. pct. The higher Cu content of the precipitate is associated with a lower stress corrosion cracking plateau velocity.

  18. Local probe microscopic studies on Al-doped ZnO: Pseudoferroelectricity and band bending at grain boundaries

    NASA Astrophysics Data System (ADS)

    Kumar, Mohit; Basu, Tanmoy; Som, Tapobrata

    2016-01-01

    In this paper, based on piezoforce measurements, we show the presence of opposite polarization at grains and grain boundaries of Al-doped ZnO (AZO). The polarization can be flipped by 180° in phase by switching the polarity of the applied electric field, revealing the existence of nanoscale pseudoferroelectricity in AZO grown on Pt/TiO2/SiO2/Si substrate. We also demonstrate an experimental evidence on local band bending at grain boundaries of AZO films using conductive atomic force microscopy and Kelvin probe force microscopy. The presence of an opposite polarization at grains and grain boundaries gives rise to a polarization-driven barrier formation at grain boundaries. With the help of conductive atomic force microscopy, we show that the polarization-driven barrier along with the defect-induced electrostatic potential barrier account for the measured local band bending at grain boundaries. The present study opens a new avenue to understand the charge transport in light of both polarization and electrostatic effects.

  19. Directly correlated transmission electron microscopy and atom probe tomography of grain boundary oxidation in a Ni-Al binary alloy exposed to high-temperature water

    SciTech Connect

    Schreiber, Daniel K.; Olszta, Matthew J.; Bruemmer, Stephen M.

    2013-06-14

    Intergranular oxidation of a Ni-4Al alloy exposed to hydrogenated, high-temperature water was characterized using directly correlated transmission electron microscopy and atom probe tomography. These combined analyses revealed that discrete, well-separated oxides (NiAl2O4) precipitated along grain boundaries in the metal. Aluminum was depleted from the grain boundary between oxides and also from one side of the boundary as a result of grain boundary migration. The discrete oxide morphology, disconnected from the continuous surface oxidation, suggests intergranular solid-state internal oxidation of Al. Keywords: oxidation; grain boundaries; nickel alloys; atom probe tomography; transmission electron microscopy (TEM)

  20. Interaction of run-in edge dislocations with twist grain boundaries in Al-a molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Chandra, S.; Naveen Kumar, N.; Samal, M. K.; Chavan, V. M.; Patel, R. J.

    2016-06-01

    Grain boundaries play an important role in outlining the mechanical properties of crystalline materials. They act as sites for absorption/nucleation of dislocations, which are the main carriers of plastic deformation. In view of this, the interactions between edge dislocations and twist grain boundaries-dislocation pileup, dislocation absorption and dislocation emission were explored by performing molecular dynamics simulations in face-centered cubic Al using embedded atom method. The ?1 1 0? twist grain boundaries with various misorientation angles were selected for this purpose. It was found that the misorientation angle of boundary and stress anomalies arising from repeated dislocation absorption at the grain boundaries are the important parameters in determining the ability of the boundary to emit dislocations. Complex network of dislocations results in later stages of deformation, which may have a significant effect on the mechanical properties of the material. The peculiarities of dislocation nucleation, their emission from twist grain boundaries and the ramifications of this study towards development of higher length scale material models are discussed.

  1. Molecular dynamics simulations of grain boundary mobility in Al, Cu and γ-Fe using a symmetrical driving force

    NASA Astrophysics Data System (ADS)

    Ulomek, F.; Mohles, V.

    2014-07-01

    We present a new artificial driving force for the determination of grain boundary mobility by molecular dynamics. The new driving force is a symmetric version of the synthetic driving force formerly introduced by Janssens et al 2006 Nature Mater. 5 124-7. The new version depends on two orientation parameters instead of one. We analyze the advantages and disadvantages of these two driving force methods. Grain boundary mobilities are simulated for eight symmetric CSL tilt grain boundaries in Al, Cu and γ-Fe, and two MD potentials for each of these materials. Boundary conditions are kept as similar as possible to show the influence of the different materials and to compare to the influence of the different MD potential types on simulated GB mobilities. We find that the newly introduced artificial driving force is a slight improvement, but it cannot remove the shortcomings of the original approach. Also, it is found that the differences in calculated MD mobilities between different materials are of the same order as those between different MD potentials of any one element. Sources for such differences are identified and classified by severity.

  2. Capillarity Effect Controlled Precipitate Growth at the Grain Boundary of Long-Term Aging Al 5083 Alloy

    NASA Astrophysics Data System (ADS)

    Yi, Gaosong; Free, Michael L.; Zhu, Yakun; Derrick, Alexander T.

    2014-10-01

    A model was developed to predict thickness and continuity of β phase (Al3Mg2) formed at grain boundaries of long-term aged Al 5083 alloy. In this model, a variable collector plate mechanism was adopted at the early stage of aging, then, at about 1 month (), the model transitions to a constant collector plate mechanism. Two concentration profiles of Mg, one for a semi-infinite bulk at short diffusion distances and one for a finite slab at long diffusion distances ( of the grain size), were applied to this model for different aging times. Capillarity effects were used to determine the morphology of β phase at the grain boundary. Combining different collector plate mechanisms and Mg concentration profiles, the whole β phase growth process was divided into three stages (short-term Mg concentration profile-variable collector plate, short-term Mg concentration profile-constant collector plate, and long-term Mg concentration profile-constant collector plate). Finally, the model was solved numerically. Experimental results of β phase length and thickness were obtained using transmission electron microscopy (TEM) images of Al 5083 aged at 343 K (70 °C) for different thermal exposure times. Modeling results of β phase thickness and continuity agree well with experimental observations.

  3. Grain Boundary Character Distribution in the Heat-Affected Zone of Friction Stir-Processed AL 7075 T7

    NASA Astrophysics Data System (ADS)

    Basinger, J. A.; Adams, B. L.

    2007-06-01

    Current transmission electron microscopy (TEM) research (Cai et al., 2006) in the heat-affected zone (HAZ) of friction stir-welded Al 7075 T7 finds a correlation between precipitate-free zone (PFZ) width and grain boundary (GB) geometry. Based on these correlations, this article makes a comparison of grain boundary character distributions (GBCDs) in the HAZ and the parent metal via multisection plane five-parameter stereology. The stereology is conducted in a convenient macroscopic coordinate frame, associated with the HAZ. Further comparisons between the two microstructures are conducted relative to two-dimensional (2-D) GB network connectivity, recovered from electron backscatter diffraction (EBSD) data in each section plane. It is shown that the relative fraction of GBs of misorientation character associated with smaller PFZ size is larger in the HAZ as compared to the parent material. A commensurate decrease in the connectivity (radius of gyration) of GBs of character conducive to larger PFZ size is also found in the HAZ, relative to the parent material. Distribution of inclinations changes as a function of GB geometry. Surface area per unit volume of low-angle random (LAR) misorientations increases in the HAZ, while high-angle random (HAR) and coincident site lattice (CSL) boundaries decrease. In the case of LAR and some CSL boundaries, a reorientation occurs in which macroscopic normals of these interfaces rotate.

  4. Interactions between vacancies and prismatic Σ3 grain boundary in α-Al2O3: First principles study

    NASA Astrophysics Data System (ADS)

    Fei, Wang; Wen-Sheng, Lai; Ru-Song, Li; Bin, He; Su-Fen, Li

    2016-06-01

    Interactions between vacancies and Σ3 prismatic screw-rotation grain boundary in α-Al2O3 are investigated by the first principles projector-augmented wave method. It turns out that the vacancy formation energy decreases with reducing the distance between vacancy and grain boundary (GB) plane and reaches the minimum on the GB plane (at the atomic layer next to the GB) for an O (Al) vacancy. The O vacancy located on the GB plane can attract other vacancies nearby to form an O–O di-vacancy while the Al vacancy cannot. Moreover, the O–O di-vacancy can further attract other O vacancies to form a zigzag O vacancy chain on the GB plane, which may have an influence on the diffusion behavior of small atoms such as H and He along the GB plane of α-Al2O3. Project supported by the National Key Basic Research and Technology Program, China (Grant No. 2010CB731601) and the National Natural Science Foundation of China (Grant No. 50871057).

  5. Jerky motion of grain boundaries in NiAl: An atomic force microscopy study

    SciTech Connect

    Rabkin, E.; Semenov, V.; Izyumova, T.

    2000-01-31

    It is known that moving grain boundaries (GBs) interact with the thermal grooves developing along the line where the GB intersects the surface. The questions of the GB migration character (continuous or jerky) is of principal importance for the theory of GB migration and grain growth. Recent computer simulation studies of GB migration in pure materials have shown that the calculated GB mobilities are many orders of magnitude higher than those usually observed in the experiment even in very pure materials. If the jerky GB motion is a common phenomenon then the GB mobility measured in the macroscopic experiments can differ considerably from the true microscopic mobility, since in the former case the time which the GB spent in the locked position is taken into account. In this paper, the authors will demonstrate the potential of atomic force microscopy (AFM) in deducing the real dynamic behavior of the GBs at high temperature from the post-mortem studies of the surface topography in the region of ghost lines.

  6. Excitonic localization in AlN-rich Al{sub x}Ga{sub 1−x}N/Al{sub y}Ga{sub 1−y}N multi-quantum-well grain boundaries

    SciTech Connect

    Ajia, Idris A.; Roqan, I. S.; Edwards, P. R.; Martin, R. W.; Liu, Z.; Yan, J. C.

    2014-09-22

    AlGaN/AlGaN multi-quantum-wells (MQW) with AlN-rich grains have been grown by metal organic chemical vapor deposition. The grains are observed to have strong excitonic localization characteristics that are affected by their sizes. The tendency to confine excitons progressively intensifies with increasing grain boundary area. Photoluminescence results indicate that the MQW have a dominant effect on the peak energy of the near-bandedge emission at temperatures below 150 K, with the localization properties of the grains becoming evident beyond 150 K. Cathodoluminescence maps reveal that the grain boundary has no effect on the peak intensities of the AlGaN/AlGaN samples.

  7. Grain boundary segregation and intergranular failure

    SciTech Connect

    White, C.L.

    1980-01-01

    Trace elements and impurities often segregate strongly to grain boundaries in metals and alloys. Concentrations of these elements at grain boundaries are often 10/sup 3/ to 10/sup 5/ times as great as their overall concentration in the alloy. Because of such segregation, certain trace elements can exert a disproportionate influence on material properties. One frequently observed consequence of trace element segregation to grain boundaries is the occurrence of grain boundary failure and low ductility. Less well known are incidences of improved ductility and inhibition of grain boundary fracture resulting from trace element segregation to grain boundaries in certain systems. An overview of trace element segregation and intergranular failure in a variety of alloy systems as well as preliminary results from studies on Al 3% Li will be presented.

  8. Influence of bulk composition on grain boundary segregation in B2 Fe-Al: An atomic-scale simulation study

    NASA Astrophysics Data System (ADS)

    Besson, Rémy; Legris, Alexandre; Morillo, Joseph

    2001-11-01

    The atomic structure of the (310)[001] symmetrical tilt grain boundary (GB) in B2 Fe-Al ordered alloys was studied at T=0 K by numerical simulations using N-body empirical potentials. As expected from the high degree of order of B2 Fe-Al the coincidence site lattice (CSL) theory is found a relevant approximation for GB crystallography, the stable GB variants being close to the usual symmetric and pseudosymmetric CSL models, with no GB vacancies. However, as regards GB chemistry, the extension to interfaces of the independent point defect approximation, rigorous for bulk ordered compounds, and assessment of its validity by a full treatment of interactions between GB point defects reveal a strong dependence of GB properties on alloy off-stoichiometry: single-layer Fe segregation holds in Fe-rich Fe-Al, whereas in Al-rich alloys, a complex multilayer Al segregation appears, with the possibility of a GB phase transition, and GB glide weakly dependent on GB chemistry seems easy in the [001] direction. These elements may help explain the experimentally well-known high dependence of the mechanical properties of B2 Fe-Al on bulk composition.

  9. Ab initio local energy and local stress: application to tilt and twist grain boundaries in Cu and Al.

    PubMed

    Wang, Hao; Kohyama, Masanori; Tanaka, Shingo; Shiihara, Yoshinori

    2013-07-31

    The energy-density and stress-density schemes (Shiihara et al 2010 Phys. Rev. B 81 075441) within the projector augmented wave (PAW) method based on the generalized gradient approximation (GGA) have been applied to tilt and twist grain boundaries (GBs) and single vacancies in Cu and Al. Local energy and local stress at GBs and defects are obtained by integrating the energy and stress densities in each local region by the Bader integration using a recent algorithm (Yu et al 2011 J. Chem. Phys. 134 064111) as well as by the layer-by-layer integration so as to settle the gauge-dependent problem in the kinetic terms. Results are compared with those by the fuzzy-Voronoi integration and by the embedded atom method (EAM). The features of local energy and local stress at GBs and vacancies depend on the bonding nature of each material. Valence electrons in Al mainly located in the interatomic regions show remarkable response to structural disorder as significant valence charge redistribution or bond reconstruction, often leading to long-range variations of charges, energies and stresses, quite differently from d electrons in Cu mainly located near nuclei. All these features can be well represented by our local energy and local stress. The EAM potential for Al does not reproduce correct local energy or local stress, while the EAM potential for Cu provides satisfactory results. PMID:23835349

  10. Experimental studies of the structure of grain boundaries

    SciTech Connect

    Sass, S.L.

    1993-04-01

    Goals are to understand factors affecting structure of grain boundaries in intermetallic compounds, understand how solute segregation affects grain boundary structure and causes embrittlement in Fe-base alloys, and explore control of grain boundary properties. Fe and boron-doped Ni[sub 3]Al and NiAl were studied. 7 figs, 1 tab, 18 refs.

  11. Experimental studies of the structure of grain boundaries. Progress report

    SciTech Connect

    Sass, S.L.

    1993-04-01

    Goals are to understand factors affecting structure of grain boundaries in intermetallic compounds, understand how solute segregation affects grain boundary structure and causes embrittlement in Fe-base alloys, and explore control of grain boundary properties. Fe and boron-doped Ni{sub 3}Al and NiAl were studied. 7 figs, 1 tab, 18 refs.

  12. Study by atomistic theory and high-resolution electron microscopies of Cu atoms at an Al grain boundary

    SciTech Connect

    Plitzko, Jurgen M.; Campbell, Geoffrey H.; King, Wayne E.; Foiles, Stephen M.; Kisielowski, Christian; Duscher, Gerd

    2003-02-02

    New insight into the atomic segregation of copper to an aluminum grain boundary has been obtained using atomic resolution electron microscopy techniques coupled with ab-initio electronic structure calculations. We find the copper segregation to be site specific, changing the structure of the boundary by unexpectedly occupying interstitial sites. The calculated energy for segregation was found to be sufficient for essentially all of the interstitial sites to be filled. Minor elemental constituents in materials can have profound effects on their engineering performance, often through segregation to grain boundaries in the host material. One important example is the great resistance to electromigration damage in microelectronics imparted by small additions of copper to aluminum interconnects.

  13. Grain Boundary Chemistry in Mantle Rocks

    NASA Astrophysics Data System (ADS)

    Hiraga, T.; Anderson, I. M.; Kohlstedt, D. L.

    2002-12-01

    We show that the same elements segregate to olivine grain boundaries in both natural rocks and synthetic aggregates. We conclude that this chemical segregation is an energetically favorable phenomenon that will influence the physical and chemical properties of mantle rocks. Two natural samples with unaltered and tight grain boundaries were chosen. One is an ultramylonite from Balmuccia peridotite in the Ivrea Zone. The other is a basaltic rock with olivine phenocrysts from Kilauea, Hawaii. Two olivine phenocrysts often contact one another forming straight and long grain boundaries. Two synthetic aggregates, one composed of olivine + diopside and the other of olivine + anorthite, were synthesized. The diopside and anorthite powders were mechanically mixed with dried San Carlos olivine powder and subsequently isostatically hot-pressed inside an Fe jacket at 1373 K and 300 MPa in a gas-medium apparatus. Some of the hot-pressed samples were annealed at 1373 K and room pressure. Scanning-transmission electron microscopy with energy dispersive X-ray spectroscopy (STEM/EDX) profiling was used to determine the chemical compositions of olivine grain boundaries. In this study, we used a Philips CM200 TEM/STEM equipped with a Schottky field emission gun (FEG) and operated at 200 kV to obtain a probe size (full width at half maximum) of 1.3-1.4 nm. The profiles across every grain boundary exhibited similar chemical features. The primary features are 1) significant Ca enrichment, 2) weak Si and Mg depletion, and 3) weak to significant Al and Ti enrichment. Both the enrichment and the depletion are restricted a zone <5 nm wide along the grain boundaries. The Ca concentration in the grain boundaries is positively correlated with that in the grains. Segregation can result from kinetic and thermodynamic effects. In nature, a decrease in the solubility of specific elements in the grains during cooling of a rock can cause segregation. However, the effect cannot explain the

  14. Do grain boundaries in nanophase metals slide?

    SciTech Connect

    Bringa, E M; Leveugle, E; Caro, A

    2006-10-27

    Nanophase metallic materials show a maximum in strength as grain size decreases to the nano scale, indicating a break down of the Hall-Petch relation. Grain boundary sliding, as a possible accommodation mechanisms, is often the picture that explain computer simulations results and real experiments. In a recent paper, Bringa et al. Science 309, 1838 (2005), we report on the observation of an ultra-hard behavior in nanophase Cu under shock loading, explained in terms of a reduction of grain boundary sliding under the influence of the shock pressure. In this work we perform a detailed study of the effects of hydrostatic pressure on nanophase Cu plasticity and find that it can be understood in terms of pressure dependent grain boundary sliding controlled by a Mohr-Coulomb law.

  15. Atomistic aspects of crack propagation along high angle grain boundaries

    SciTech Connect

    Farkas, D.

    1997-12-31

    The author presents atomistic simulations of the crack tip configuration near a high angle {Sigma} = 5 [001](210) symmetrical tilt grain boundary in NiAl. The simulations were carried out using molecular statics and embedded atom (EAM) potentials. The cracks are stabilized near a Griffith condition involving the cohesive energy of the grain boundary. The atomistic configurations of the tip region are different in the presence of the high angle grain boundary than in the bulk. Three different configurations of the grain boundary were studied corresponding to different local compositions. It was found that in ordered NiAl, cracks along symmetrical tilt boundaries show a more brittle behavior for Al rich boundaries than for Ni-rich boundaries. Lattice trapping effects in grain boundary fracture were found to be more significant than in the bulk.

  16. Self-Diffusion in Grain Boundaries and Dislocation Pipes in Al, Fe, and Ni and Application to AlN Precipitation in Steel

    NASA Astrophysics Data System (ADS)

    Stechauner, G.; Kozeschnik, E.

    2014-05-01

    Diffusion along microstructural defects, such as grain boundaries or dislocation pipes, is significantly faster than diffusion through an undisturbed crystal. The ratio of diffusion enhancement is 3-4 orders of magnitude close to the melting point and reaches up to several ten orders of magnitude close to room temperature. An assessment of literature shows a large scatter in the available data and emphasizes the need for representative mean values. Applying a least mean square fit to selected experimental information delivers temperature-dependent functions for the ratio of grain boundary and dislocation pipe to bulk diffusion, respectively. We demonstrate that application of the attained results in a computational framework for the kinetics of precipitation makes the predictive simulation possible for the evolution of particles located at dislocations and grain boundaries.

  17. The Energy of Olivine Grain Boundaries Deduced from Grain Boundary Frequency Analyses

    NASA Astrophysics Data System (ADS)

    Marquardt, K.; Rohrer, G. S.

    2015-12-01

    The properties of grain boundaries strongly differ from those of the crystal lattice, and there is growing evidence that the presence of grain boundaries influence detected geophysical signals such as electrical conductivity and seismic velocities especially in aggregates with a LPO that favours the alignment of specific grain boundaries. However, neither the anisotropic frequency or energy distribution of grain boundary networks are understood in olivine dominated aggregates, neither with nor without LPO. We used electron backscatter diffraction, EBSD to detect the orientations of over 1.4x104 grains corresponding to roughly 5000mm length of grain boundary separating them. Subsequently we used a stereological approach to determine the grain boundary character distribution, GBCD, defined as the relative areas of grain boundaries of different types, distinguished by their five degrees of freedom (Rohrer, 2007). The grain boundary planes showed a preference for low index planes, which is in agreement with recent findings on other materials (e.g. MgO, TiO2, SrTiO3, MgAl2O4). However, our inferred surface energies are controversial with respect to previously simulated surface energies (Watson et al., 1997; de Leeuw et al., 2000; Gurmani et al., 2011). We find that the principal crystallographic planes have the lowest energies and that at 60° misorientation specific grain boundaries with common [100] axis of misorientation are favored compared to 60° misorientations about random axis of rotation. This seems to support the results of (Faul and Fitz Gerald, 1999), even though our data imply that 90°/[001] (100)(010) should be even less favorable for the propagation of melt films. These differences and similarities will be discussed with respect to the different methods and their limitations. References: Faul U. H. and Fitz Gerald J. D. (1999) Phys. Chem. Miner. 26, 187-197. Gurmani S. F. et al. (2011). J. Geophys. Res. 116, B12209. De Leeuw N. H. et al. (2000) Phys

  18. Grain Boundary Character Distributions In Isostructural Materials

    NASA Astrophysics Data System (ADS)

    Ratanaphan, Sutatch

    Anisotropic grain boundary character distributions (GBCDs), which influence macroscopic materials properties, are thought to be controlled by the grain boundary energy anisotropy. Structurally, grain boundary could be viewed as two free surfaces joined together. Grain boundary energy could be simply defined by the total excess energy for creating two free surfaces minus the energy gained when new bonds are formed between these surfaces. This implies that different crystal structure should have different GBEDs and GBCDs. It was recently discovered that grain boundary energy distributions (GBED) in isostructural materials, a class of materials that share the same crystal structure, are directly related to one another. This suggests that GBCDs in isostructural materials might also be related in a similar way. To test this hypothesis, electron backscatter diffraction (EBSD) was used to map grain orientations in Ag, Au, Cu, Fe, and Mo. The GBCDs were determined from the stereological interpretation of EBSD maps containing on the order of 100,000 grains. It was found that the GBCDs of face-centered cubic (FCC) metals are statistically correlated, while the GBCDs of body-centered cubic (BCC) Fe and Mo are not correlated to the GBCD of FCC metals. The degree of the correlations among the FCC metals is weaker if there are significant differences in grain shape or texture. For example, Ag has the weakest correlation to the other FCC materials and also has quantitatively different grain shapes and texture. The relationship between the populations and energies of grain boundaries was also studied. By comparing the GBCDs of Al, Au, Cu, and Ni to the energies of 388 grain boundaries previously calculated by the Embedded Atom Method (EAM), we observed a moderately inverse correlation between the relative areas of grain boundaries and their energies. Interestingly, there are strong inverse correlations between the energies and populations of the most common grain boundaries (Sigma

  19. Geometry and crystallographic configuration of grain boundaries

    NASA Astrophysics Data System (ADS)

    Eichler, Jan; Weikusat, Ilka; Kipfstuhl, Sepp; Binder, Tobias

    2015-04-01

    Ice cores provide a unique opportunity to study fundamental mechanisms which control the internal flow of ice sheets. Different kinds of deformation processes acting on the micro-scale are responsible for the viscoplastic behavior on large scale. Careful interpretation of microstructural features such as grain size, shape, lattice orientation and the occurrence of subgrain boundaries can help us to follow these processes and to improve our understanding of ice rheology. Polarized light microscopy experienced a quick development in the last decade. A new generation of automatic fabric analyzers enables to measure c-axis orientations in µm-resolution. This high amount and quality of fabric data motivates to apply digital-image-processing routines (DIP) for the recognition and quantification of microstructural patterns. Here we present a study on grain boundaries based on the acquisition of more than 700 fabric images recorded along the NEEM ice core (Greenland). Geometrical characteristics of grain boundaries are studied as well as their cross-sectional orientations in relation to the c-axis orientations of the corresponding adjacent grains. We could follow the evolution from the initial N-type and P-type low-angle boundaries (Weikusat et al., 2011) to high angle boundaries during rotation recrystallization. In agreement with some previous studies we confirm that the established three-stage-recrystallization model may be an oversimplification. According to our results, rotation recrystallization as well as grain boundary migration are actually present in all depths with varying intensities at NEEM. I. Weikusat, A. Miyamoto, S. H. Faria, S. Kipfstuhl, N. Azuma, and T. Hondoh: Subgrain boundaries in Antarctic ice quantified by X-ray Laue diffraction. J. Glaciol., 57(201):85-94, 2011. doi: 10013/epic.36402.

  20. Atomistic simulations of dislocation pileup: Grain boundaries interaction

    SciTech Connect

    Wang, Jian

    2015-05-27

    Here, using molecular dynamics (MD) simulations, we studied the dislocation pileup–grain boundary (GB) interactions. Two Σ11 asymmetrical tilt grain boundaries in Al are studied to explore the influence of orientation relationship and interface structure on dislocation activities at grain boundaries. To mimic the reality of a dislocation pileup in a coarse-grained polycrystalline, we optimized the dislocation population in MD simulations and developed a predict-correct method to create a dislocation pileup in MD simulations. MD simulations explored several kinetic processes of dislocations–GB reactions: grain boundary sliding, grain boundary migration, slip transmission, dislocation reflection, reconstruction of grain boundary, and the correlation of these kinetic processes with the available slip systems across the GB and atomic structures of the GB.

  1. Atomistic simulations of dislocation pileup: Grain boundaries interaction

    DOE PAGESBeta

    Wang, Jian

    2015-05-27

    Here, using molecular dynamics (MD) simulations, we studied the dislocation pileup–grain boundary (GB) interactions. Two Σ11 asymmetrical tilt grain boundaries in Al are studied to explore the influence of orientation relationship and interface structure on dislocation activities at grain boundaries. To mimic the reality of a dislocation pileup in a coarse-grained polycrystalline, we optimized the dislocation population in MD simulations and developed a predict-correct method to create a dislocation pileup in MD simulations. MD simulations explored several kinetic processes of dislocations–GB reactions: grain boundary sliding, grain boundary migration, slip transmission, dislocation reflection, reconstruction of grain boundary, and the correlation ofmore » these kinetic processes with the available slip systems across the GB and atomic structures of the GB.« less

  2. Grain boundary melting and hot cracking in weld HAZ of a two-phase Ni{sub 3}Al alloy containing Zr

    SciTech Connect

    Li, H.; Chaki, T.K.

    1995-08-01

    Grain boundary melting and its effect on hot cracking in the weld heat-affected zone (HAZ) have been investigated in the investment cast billet of a two-phase ({gamma} + {gamma}{prime}) nickel aluminide alloy (Ni{sub 74.48}Al{sub 16.98}Cr{sub 8.02}Zr{sub 0.51}B{sub 0.10}), designated as IC-218. Due to enrichment of Zr, which can form eutectic alloys with Ni, the dendritic boundaries melted incipiently at 1,150 C. Under thermal stresses during welding the molten layers often opened up producing liquation cracks at the boundaries in the HAZ. Annealing at 1,100 C in argon for 23 h prior to welding reduced the incipient melting temperature to 1,125 C and increased the propensity of liquation cracking in the HAZ.

  3. Special Grain Boundaries in Ultrafine-Grained Tungsten

    NASA Astrophysics Data System (ADS)

    Dudka, O. V.; Ksenofontov, V. A.; Sadanov, E. V.; Starchenko, I. V.; Mazilova, T. I.; Mikhailovskij, I. M.

    2016-07-01

    Field ion microscopy and computer simulation were used for the study of an atomic structure high-angle grain boundary in hard-drawn ultrafine-grained tungsten wire. These boundaries with special misorientations are beyond the scope of the coincident site lattice model. It was demonstrated that the special non-coincident grain boundaries are the plane-matching boundaries, and rigid-body displacements of adjacent nanograins are normal to the <110> misorientation axis. The vectors of rigid-body translations of grains are described by broad asymmetric statistical distribution. Mathematical modeling showed that special incommensurate boundaries with one grain oriented along the {211} plane have comparatively high cohesive energies. The grain-boundary dislocations ½<110> were revealed and studied at the line of local mismatch of {110} atomic planes of adjacent grains.

  4. Special Grain Boundaries in Ultrafine-Grained Tungsten.

    PubMed

    Dudka, O V; Ksenofontov, V A; Sadanov, E V; Starchenko, I V; Mazilova, T I; Mikhailovskij, I M

    2016-12-01

    Field ion microscopy and computer simulation were used for the study of an atomic structure high-angle grain boundary in hard-drawn ultrafine-grained tungsten wire. These boundaries with special misorientations are beyond the scope of the coincident site lattice model. It was demonstrated that the special non-coincident grain boundaries are the plane-matching boundaries, and rigid-body displacements of adjacent nanograins are normal to the <110> misorientation axis. The vectors of rigid-body translations of grains are described by broad asymmetric statistical distribution. Mathematical modeling showed that special incommensurate boundaries with one grain oriented along the {211} plane have comparatively high cohesive energies. The grain-boundary dislocations ½<110> were revealed and studied at the line of local mismatch of {110} atomic planes of adjacent grains. PMID:27416905

  5. Mechanical Behavior of Grain Boundary Engineered Copper

    SciTech Connect

    Carter, S B; Hodge, A M

    2006-08-08

    A grain boundary engineered copper sample previously characterized by Electron Backscatter Diffraction (EBSD) has been selected for nanoindentation tests. Given the fact that grain boundaries have thicknesses in the order of 1 micron or less, it is essential to use nanomechanics to test the properties of individual grain boundaries. The Hysitron nanoindenter was selected over the MTS nanoindenter due to its superior optical capabilities that aid the selection and identification of the areas to be tested. An area of 2mm by 2mm with an average grain size of 50 microns has been selected for the study. Given the EBSD mapping, grains and grain boundaries with similar orientations are tested and the hardness and modulus are compared. These results will give a relationship between the mechanical properties and the engineered grain boundaries. This will provide for the first time a correlation between grain boundary orientation and the mechanical behavior of the sample at the nanoscale.

  6. Computation of grain boundary stiffness and mobility from boundary fluctuations.

    SciTech Connect

    Hoyt, Jeffrey John; Foiles, Stephen Martin

    2005-06-01

    Grain boundary stiffness and mobility determine the kinetics of curvature-driven grain growth. Here the stiffness and mobility are computed using an analysis of fluctuations in the grain boundary position during molecular dynamics simulations. This work represents the first determination of grain boundary stiffness for a realistic three-dimensional system. The results indicate that the boundary stiffness for a given boundary plane has a strong dependence on the direction of the boundary distortion. The mobility deduced is comparable with that determined in previous computer simulation studies. The advantages and limitations of the fluctuation approach are discussed.

  7. Analysis of grain boundary phase devitrification of Y2O3- and Al2O3-doped Si3N4

    NASA Technical Reports Server (NTRS)

    Hench, L. L.; Vaidyanathan, P. N.

    1983-01-01

    The present study has the objective to show that a Fourier Transform IR (FTIR) spectrometer in a single-beam reflection mode can be used for direct comparison of fractured vs nonfractured Si3N4 surfaces. This can be done because the FTIR method permits a digital summation of nearly 1000 scans of the fracture surface. Commercial-grade Si3N4, Y2O3, and Al2O3 were used in the study. The samples were heat treated in a vacuum induction heating furnace at either 1000 C for 10 h or 1200 C for 10 h each. Use of Fourier transform IR reflection spectroscopic analysis and X-ray diffraction shows that 10 h at 1200 C is sufficient to devitrify the amorphous grain boundary phase of Si3N4 containing 15 percent Y2O3 + 2 percent Al2O3 densification aids.

  8. Stability of grain boundary texture during isothermal grain growth in UO2 considering anisotropic grain boundary properties

    NASA Astrophysics Data System (ADS)

    Hallberg, Håkan; Zhu, Yaochan

    2015-10-01

    In the present study, mesoscale simulations of grain growth in UO2 are performed using a 2D level set representation of the polycrystal grain boundary network, employed in a finite element setting. Anisotropic grain boundary properties are considered by evaluating how grain boundary energy and mobility varies with local grain boundary character. This is achieved by considering different formulations of the anisotropy of grain boundary properties, for example in terms of coincidence site lattice (CSL) correspondence. Such modeling approaches allow tracing of the stability of a number of characteristic low-Σ boundaries in the material during grain growth. The present simulations indicate that anisotropic grain boundary properties have negligible influence on the grain growth rate. However, considering the evolution of grain boundary character distribution and the grain size distribution, it is found that neglecting anisotropic boundary properties will strongly bias predictions obtained from numerical simulations.

  9. Grain boundary diffusion in olivine (Invited)

    NASA Astrophysics Data System (ADS)

    Marquardt, K.; Dohmen, R.

    2013-12-01

    Olivine is the main constituent of Earth's upper mantle. The individual mineral grains are separated by grain boundaries that have very distinct properties compared to those of single crystals and strongly affect large-scale physical and chemical properties of rocks, e.g. viscosity, electrical conductivity and diffusivity. Knowledge on the grain boundary physical and chemical properties, their population and distribution in polycrystalline materials [1] is a prerequisite to understand and model bulk (rock) properties, including their role as pathways for element transport [2] and the potential of grain boundaries as storage sites for incompatible elements [3]. Studies on selected and well characterized single grain boundaries are needed for a detailed understanding of the influence of varying grain boundaries. For instance, the dependence of diffusion on the grain boundary structure (defined by the lattice misfit) and width in silicates is unknown [2, 4], but limited experimental studies in material sciences indicate major effects of grain boundary orientation on diffusion rates. We characterized the effect of grain boundary orientation and temperature on element diffusion in forsterite grain boundaries by transmission electron microscopy (TEM).The site specific TEM-foils were cut using the focused ion beam technique (FIB). To study diffusion we prepared amorphous thin-films of Ni2SiO4 composition perpendicular to the grain boundary using pulsed laser deposition. Annealing (800-1450°C) leads to crystallization of the thin-film and Ni-Mg inter-diffuse into the crystal volume and along the grain boundary. The inter-diffusion profiles were measured using energy dispersive x-ray spectrometry in the TEM, standardized using the Cliff-Lorimer equation and EMPA measurements. We obtain volume diffusion coefficients that are comparable to Ni-Mg inter-diffusion rates in forsterite determined in previous studies at comparable temperatures, with similar activation energies

  10. Grain-boundary resistance in polycrystalline metals

    NASA Astrophysics Data System (ADS)

    Reiss, G.; Vancea, J.; Hoffmann, H.

    1986-05-01

    Grain boundaries are known to reduce significantly the electrical dc conductivity of polycrystalline metallic materials. In this paper, we give a quantum mechanical calculation of the grain-boundary resistance based on the transfer matrix approach. The results show an exponential decrease of the conductivity with respect to the number of grain boundaries per mean free path in accord with an empirical model proposed recently.

  11. Superfluidity of grain boundaries and supersolid behavior.

    PubMed

    Sasaki, S; Ishiguro, R; Caupin, F; Maris, H J; Balibar, S

    2006-08-25

    When two communicating vessels are filled to a different height with liquid, the two levels equilibrate because the liquid can flow. We have looked for such equilibration with solid (4)He. For crystals with no grain boundaries, we see no flow of mass, whereas for crystals containing several grain boundaries, we detect a mass flow. Our results suggest that the transport of mass is due to the superfluidity of grain boundaries. PMID:16873608

  12. Grain boundary curvature and grain growth kinetics with particle pinning

    NASA Astrophysics Data System (ADS)

    Shahandeh, Sina; Militzer, Matthias

    2013-08-01

    Second-phase particles are used extensively in design of polycrystalline materials to control the grain size. According to Zener's theory, a distribution of particles creates a pinning pressure on a moving grain boundary. As a result, a limiting grain size is observed, but the effect of pinning on the detail of grain growth kinetics is less known. The influence of the particles on the microstructure occurs in multiple length scales, established by particle radius and the grain size. In this article, we use a meso-scale phase-field model that simulates grain growth in the presence of a uniform pinning pressure. The curvature of the grain boundary network is measured to determine the driving pressure of grain growth in 2D and 3D systems. It was observed that the grain growth continues, even under conditions where the average driving pressure is smaller than the pinning pressure. The limiting grain size is reached when the maximum of driving pressure distribution in the structure is equal to the pinning pressure. This results in a limiting grain size, larger than the one predicted by conventional models, and further analysis shows consistency with experimental observations. A physical model is proposed for the kinetics of grain growth using parameters based on the curvature analysis of the grain boundaries. This model can describe the simulated grain growth kinetics.

  13. Characterization of grain boundaries in silicon

    NASA Technical Reports Server (NTRS)

    Cheng, L. J.; Shyu, C. M.; Stika, K. M.; Daud, T.; Crotty, G. T.

    1983-01-01

    Zero-bias conductance and capacitance measurements at various temperatures were used to study trapped charges and potential barrier height at the boundaries. Deep-level transient spectroscopy (DLTS) was applied to measure the density of states at the boundary. A study of photoconductivity of grain boundaries in p-type silicon demonstrated the applicability of the technique in the measurement of minority carrier recombination velocity at the grain boundary. Enhanced diffusion of phosphorus at grain boundaries in three cast polycrystalline photovoltaic materials was studied. Enhancements for the three were the same, indicating that the properties of boundaries are similar, although grown by different techniques. Grain boundaries capable of enhancing the diffusion were found always to have strong recombination activities; the phenomena could be related to dangling bonds at the boundaries. Evidence that incoherent second-order twins of (111)/(115) type are diffusion-active is presented.

  14. Segregation of Defects at Grain Boundaries.

    NASA Astrophysics Data System (ADS)

    Alsayed, Ahmed M.; Yodh, Arjun G.

    2007-03-01

    Interstitial impurity segregation at grain boundaries plays an important role in materials properties such as cohesion, grain growth kinetics, and transport. Unfortunately, direct measurement of grain boundary composition is difficult in bulk crystals and polycrystals. In this contribution we directly study impurity segregation at grain boundaries using a model colloidal crystal. The polycrystals are made of temperature-sensitive micron size NIPA microgel particles [1]. We add 100-200 nm fluorescent polystyrene particles to this system to model interstitial impurities. The impurities are then tracked using video microscopy close to and far from the grain boundaries. We find that impurities hop from one position to another and diffuse anisotropically when far from the grain boundaries, and they diffuse isotropically in the grain boundaries. Upon increasing the temperature, the packing volume fraction of NIPA particles decreases and grain boundaries start to melt. We also explored the effects of the segregated impurities on grain boundary melting. [1] A. M. Alsayed, M. F. Islam, J. Zhang, P. J. Collings, A. G. Yodh, Science 309, 1207 (2005). This work was supported by grants from NSF (DMR-0505048 and MRSEC DMR05-20020) and NASA (NAG8-2172).

  15. Detection of solute segregation at grain boundaries

    SciTech Connect

    Briceno-Valero, J.; Gronsky, R.

    1980-03-01

    Studies of grain boundary segregation in metallurgical systems are traditionally based upon the premise that grain boundaries are more likely sites for solute atoms than their surrounding grains. This idea is manifested in experimental studies which distinguish the solute concentration at boundaries from that of grain interiors using various spectroscopic techniques, including more recently, energy dispersive x-ray analysis in TEM/STEM instruments. A typical study consists of spot or line scans across a grain boundary plane in order to detect concentration gradients at the boundary region. It has also been pointed out that there are rather severe problems in quantitatively determining the absolute solute concentration within the grain boundary, and data correction schemes for this situation have been proposed. The present paper is concerned with an alternative study of grain boundary segregation where the distribution of solute atoms along the boundary plane (as opposed to that across the boundary plane) is sought. The interest here is to establish whether or not a relationship exists between the structural defect configuration of the boundary plane and site preference for solute segregation.

  16. Pre-precipitation phenomena at grain boundaries

    SciTech Connect

    Briceno-Valero, J.; Gronsky, R.

    1982-03-01

    A high spatial resolution study of the behavior of Zn solute in Al bicrystals has been conducted using x-ray energy-dispersive spectroscopy (EDS) in a TEM/STEM instrument. Specimens subjected to short annealing cycles are found to exhibit a periodic distribution of Zn along the grain boundary plane prior to the appearance of any evidence suggesting precipitation has occurred. The periodicity of the segregation event bears no exact relationship with the transition lattice models of boundary structure but its behavior as a function of misorientation angle does agree with the expected intervals of atomic relaxation in the O-lattice. High resolution images and convergent beam microdiffraction are used to confirm the structural characteristics of these solute-rich regions.

  17. Grain rotation mediated by grain boundary dislocations in nanocrystalline platinum

    PubMed Central

    Wang, Lihua; Teng, Jiao; Liu, Pan; Hirata, Akihiko; Ma, En; Zhang, Ze; Chen, Mingwei; Han, Xiaodong

    2014-01-01

    Grain rotation is a well-known phenomenon during high (homologous) temperature deformation and recrystallization of polycrystalline materials. In recent years, grain rotation has also been proposed as a plasticity mechanism at low temperatures (for example, room temperature for metals), especially for nanocrystalline grains with diameter d less than ~15 nm. Here, in tensile-loaded Pt thin films under a high-resolution transmission electron microscope, we show that the plasticity mechanism transitions from cross-grain dislocation glide in larger grains (d>6 nm) to a mode of coordinated rotation of multiple grains for grains with d<6 nm. The mechanism underlying the grain rotation is dislocation climb at the grain boundary, rather than grain boundary sliding or diffusional creep. Our atomic-scale images demonstrate directly that the evolution of the misorientation angle between neighbouring grains can be quantitatively accounted for by the change of the Frank–Bilby dislocation content in the grain boundary. PMID:25030380

  18. The Role of Grain Boundary Energy on Grain Boundary Complexion Transitions

    SciTech Connect

    Bojarski, Stephanie A.; Rohrer, Gregory S.

    2014-09-01

    Grain boundary complexions are distinct equilibrium structures and compositions of a grain boundary and complexion transformations are transition from a metastable to an equilibrium complexion at a specific thermodynamic and geometric conditions. Previous work indicates that, in the case of doped alumina, a complexion transition that increased the mobility of transformed boundaries and resulted in abnormal grain growth also caused a decrease in the mean relative grain boundary energy as well as an increase in the anisotropy of the grain boundary character distribution (GBCD). The current work will investigate the hypothesis that the rates of complexion transitions that result in abnormal grain growth (AGG) depend on grain boundary character and energy. Furthermore, the current work expands upon this understanding and tests the hypothesis that it is possible to control when and where a complexion transition occurs by controlling the local grain boundary energy distribution.

  19. GIS-based detection of grain boundaries

    NASA Astrophysics Data System (ADS)

    Li, Yingkui; Onasch, Charles M.; Guo, Yonggui

    2008-04-01

    The recognition of grain boundaries in deformed rocks from images of thin-sections or polished slabs is an essential step in describing and quantifying various fabric elements and strain. However, many of the methods in use today require labor-intensive manual digitization of grain boundary information. Here, we propose an automated, GIS-based method to detect grain boundaries and construct a grain boundary database in which the shape, orientation, and spatial distribution of grains can be quantified and analyzed in a reproducible manner. The proposed method includes a series of operations and functions to identify grain boundaries and construct the grain boundary database. These processes are integrated into a GIS model using ArcGIS ModelBuilder; thus, little or no operator intervention is required to perform the entire analysis. The method was evaluated using thin section images taken from three sandstone samples. The results indicate that the proposed method can correctly identify >70% of grains recognized manually without any intervention and is especially suitable for analyses where large numbers of grains are required.

  20. The Influence of Grain Boundary Type upon Damage Evolution at Grain Boundary Interfaces

    SciTech Connect

    Perez-Bergquist, Alejandro G; Brandl, Christian; Escobedo, Juan P; Trujillo, Carl P; Cerreta, Ellen K; Gray III, George T; Germann, Timothy C

    2012-07-09

    In a prior work, it was found that grain boundary structure strongly influences damage evolution at grain boundaries in copper samples subjected to either shock compression or incipient spall. Here, several grain boundaries with different grain boundary structures, including a {Sigma}3 (10-1) boundary, are interrogated via conventional transmission electron microscopy (TEM) and high-resolution transmission electron microscopy (HRTEM) to investigate the effects of atomic-scale structural differences on grain boundary strength and mobility. Boundaries are studied both before and after shock compression at a peak shock stress of 10 GPa. Results of the TEM and HRTEM work are used in conjunction with MD modeling to propose a model for shock-induced damage evolution at grain boundary interfaces that is dependent upon coincidence.

  1. Grain boundary wetness of partially molten dunite

    NASA Astrophysics Data System (ADS)

    Mu, Shangshang; Faul, Ulrich H.

    2016-05-01

    Samples of Fo90 olivine and basaltic melt were annealed at a range of temperatures and a pressure of 1 GPa in a piston cylinder apparatus from 1 to 336 h. Post-run samples have melt contents from 0.3 to 6.8 % and mean grain sizes from 4.3 to 84.5 μm. Grain boundary wetness, a measure of the intergranular melt distribution, was determined by analyzing scanning electron microscope images with sufficiently high resolution to detect thin layers wetting grain boundaries, as well as small triple junctions. The measurements show that grain boundary wetness increases with increasing melt content to values well above those predicted by the idealized isotropic equilibrium model for a finite dihedral angle. Additionally, the melt geometry changes with grain size, with grain boundary wetness increasing with increasing grain size at fixed melt content. Grain boundary wetness and dihedral angle of samples annealed at a range of temperatures, but constant melt content does not depend on temperature. These observations emphasize that the dihedral angle alone is not adequate to characterize the melt distribution in partially molten rocks, as the idealized isotropic model does not account for the influence of grain growth. Diffusion creep viscosities calculated from the measured wetness reflect the grain size and melt content dependence. Accordingly, experimentally measured viscosities at small grain sizes underestimate the effect of melt to weaken partially molten rocks for coarser grain sizes. The presence of melt in the mantle may therefore enhance diffusion creep relative to dislocation creep.

  2. Enhanced diffusion of phosphorus at grain boundaries

    NASA Technical Reports Server (NTRS)

    Cheng, L. J.; Shyu, C. M.; Stika, K. M.; Daud, T.; Crotty, G. T.

    1982-01-01

    Enhanced diffusion of phosphorus at grain boundaries in cast polycrystalline photovoltaic materials (Wacker, HEM, and Semix) was studied. It was found that the enhancements for the three materials were the same, indicating that the properties of boundaries are similar, even though they were grown by different techniques. In addition, it was observed that grain boundaries capable of enhancing the diffusion always have strong recombination activities. Both phenomena could be related to dangling bonds existing at the boundaries. The present study gives the first evidence that incoherent second order twins of 111/115-plane type are diffusion-active.

  3. Grain boundary engineering and superstrength of nanocrystals

    NASA Astrophysics Data System (ADS)

    Glezer, A. M.; Stolyarov, V. L.; Tomchuk, A. A.; Shurygina, N. A.

    2016-01-01

    A new paradigm of hardening of nanocrystals is proposed based on the competing influence of various mechanisms of plastic deformation, i.e., dislocation sliding and grain-boundary slip. It has been confirmed using the results of computer modeling and the experimental data that the use of grain boundary engineering on the basis of the proposed ideas makes it possible to enhance substantially the strength of titaniumbased materials up to ultimate (theoretical) values.

  4. Grain boundary migration: Atomistic simulation studies

    NASA Astrophysics Data System (ADS)

    Upmanyu, Moneesh

    Control of microstructural evolution is the goal of much of materials processing. Properties of grain boundaries and associated higher order defects determine fundamental microstructural parameters such as grain size/shape and texture, which in turn control an amalgam of material properties and applications. Microstructural evolution theories are based on certain assumptions, and attempts to experimentally validate them have not been promising, predominantly due to the presence of impurities. In this thesis, classical molecular dynamics simulation techniques are used to investigate boundary kinetics. Validity of the assumptions inherent in the theory of grain boundary migration is first ascertained. The U-shaped half-loop geometry is employed in a two-dimensional (triangular lattice) Lennard-Jones system to observe steady-state, curvature driven boundary migration. The classical linear relation between the migration rate and the driving force is recovered at low driving forces. Three-dimensional, highly parallelized simulations of <111> tilt grain boundaries in aluminum (EAM potentials) also confirm this result. The boundary mobility is found to have an Arrhenius dependence on temperature. However, the extracted activation energies of migration are significantly lower than those extracted in experiments, confirming the presence of impurities in the latter. Structurally similar boundaries are found to exhibit the compensation effect. Both boundary mobility and energy vary non-monotonically with the boundary misorientation, exhibiting maxima and minima for high symmetry (low Sigma) special misorientations, respectively. Using these anisotropic boundary properties in a Potts model reveals that the evolution of two-dimensional random textures is mostly controlled by boundary energy anisotropy, not the mobility anisotropy. Atomistic migration mechanism studies suggest that while single hops across the boundary are frequent, migration occurs primarily due to correlated

  5. Grain boundary phase equilibria in metallic systems

    NASA Astrophysics Data System (ADS)

    Deymier, P.; Campos, V.; Evans, H.

    1987-08-01

    One of the primary objectives of this joint experimental/computational research program on grain boundaries in metals is to reconcile experiments and calculations. Both areas have been so often conducted separately for facility's sake that loss of coherency is the recurrent characteristic of research on internal interfaces. Progress has been made consistent with the original objectives of the proposal both in the theoretical and experimental areas. On the theoretical side, analytical expressions to generate density dependent interatomic potentials in simple metals have been elaborated. Extension of the constant stress molecular dynamics technique to these volume dependent potentials is under way. The molecular dynamics code has been revised to improve its performances on vectorial processors. On the experimental side, an Electron Beam Float-Zone Refiner has been designed and built. The floating zone method has been selected for the preparation of highly pure Al bicrystals as well as bicrystals doped with Mg. The apparatus is currently under testing. Actual simulation of bulk and defected metallic systems and preparation of Al bicrystals of controlled misorientation is anticipated for the near future.

  6. Colloidal crystal grain boundary formation and motion

    PubMed Central

    Edwards, Tara D.; Yang, Yuguang; Beltran-Villegas, Daniel J.; Bevan, Michael A.

    2014-01-01

    The ability to assemble nano- and micro- sized colloidal components into highly ordered configurations is often cited as the basis for developing advanced materials. However, the dynamics of stochastic grain boundary formation and motion have not been quantified, which limits the ability to control and anneal polycrystallinity in colloidal based materials. Here we use optical microscopy, Brownian Dynamic simulations, and a new dynamic analysis to study grain boundary motion in quasi-2D colloidal bicrystals formed within inhomogeneous AC electric fields. We introduce “low-dimensional” models using reaction coordinates for condensation and global order that capture first passage times between critical configurations at each applied voltage. The resulting models reveal that equal sized domains at a maximum misorientation angle show relaxation dominated by friction limited grain boundary diffusion; and in contrast, asymmetrically sized domains with less misorientation display much faster grain boundary migration due to significant thermodynamic driving forces. By quantifying such dynamics vs. compression (voltage), kinetic bottlenecks associated with slow grain boundary relaxation are understood, which can be used to guide the temporal assembly of defect-free single domain colloidal crystals. PMID:25139760

  7. Grain and subgrain boundaries in ultrafine-grained materials

    SciTech Connect

    Saxl, Ivan; Kalousova, Anna; Ilucova, Lucia; Sklenicka, Vaclav

    2009-10-15

    The attractive metallographic electron backscatter diffraction (EBSD) method is used to describe the effect of the number N of passes on the subgrain and grain structures of pure aluminium and copper processed by equal channel angular pressing (ECAP). The remarkable feature of the aluminium structure is the lack of high angle boundaries after a low number (N = 2, 4) of passes and this remains preserved even after a relatively long annealing time. On the other hand, the boundary structure of copper is relatively stable and high angle boundaries always prevail.

  8. Lamellar diblock copolymer grain boundary morphology. 1. Twist boundary characterization

    SciTech Connect

    Gido, S.P.; Gunther, J.; Thomas, E.L. . Dept. of Materials Science and Engineering); Hoffman, D. . Dept. of Mathematics and Statistics)

    1993-08-16

    Grain boundary morphologies in poly(styrene-b-butadiene) lamellar diblock copolymers were characterized using transmission electron microscopy (TEM). Two types of twist grain boundaries were observed in which microphase separation of the two blocks was maintained in the grain boundary region by intermaterial dividing surfaces that approximate classically known minimal surfaces. The geometry of these interfaces was demonstrated by comparing experimental TEM images with ray tracing computer simulations of the model surfaces as the projection direction was systematically varied in both the experimental and simulated images. The two morphologies observed were found to have intermaterial dividing surfaces that approximate either Scherk's first (doubly periodic) surface or a section of the right helicoid. The helicoid section boundary was observed at low twist angles, less than or equal to about 15. The Scherk surface family of boundary morphologies, which consists of a doubly periodic array of saddle surfaces, was found over the entire twist range from 0 to 90[degree]. As the twist angle approaches 0[degree] the Scherk surface grain boundary morphology is transformed into a single screw dislocation that has an intermaterial dividing surface with the geometry of a single helicoid. Direct TEM imaging of the detailed core structure of this screw dislocation is presented. These images demonstrate that in the lamellar diblock copolymer the screw dislocation core is nonsingular. This nonsingular core structure represents a radical departure from the singular core structures observed in classical studies of dislocations in atomic crystals.

  9. Grain boundary structure and solute segregation in titanium-doped sapphire bicrystals

    SciTech Connect

    Taylor, Seth T.

    2002-05-17

    Solute segregation to ceramic grain boundaries governs material processing and microstructure evolution, and can strongly influence material properties critical to engineering performance. Understanding the evolution and implications of grain boundary chemistry is a vital component in the greater effort to engineer ceramics with controlled microstructures. This study examines solute segregation to engineered grain boundaries in titanium-doped sapphire (Al2O3) bicrystals, and explores relationships between grain boundary structure and chemistry at the nanometer scale using spectroscopic and imaging techniques in the transmission electron microscope (TEM). Results demonstrate dramatic changes in solute segregation stemming from small fluctuations in grain boundary plane and structure. Titanium and silicon solute species exhibit strong tendencies to segregate to non-basal and basal grain boundary planes, respectively. Evidence suggests that grain boundary faceting occurs in low-angle twis t boundaries to accommodate nonequilibrium solute segregation related to slow specimen cooling rates, while faceting of tilt grain boundaries often occurs to expose special planes of the coincidence site lattice (CSL). Moreover, quantitative analysis of grain boundary chemistry indicates preferential segregation of charged defects to grain boundary dislocations. These results offer direct proof that static dislocations in ionic materials can assume a net charge, and emphasize the importance of interactions between charged point, line, and planar defects in ionic materials. Efforts to understand grain boundary chemistry in terms of space charge theory, elastic misfit and nonequilibrium segregation are discussed for the Al2O3 system.

  10. Advantageous grain boundaries in iron pnictide superconductors

    PubMed Central

    Katase, Takayoshi; Ishimaru, Yoshihiro; Tsukamoto, Akira; Hiramatsu, Hidenori; Kamiya, Toshio; Tanabe, Keiichi; Hosono, Hideo

    2011-01-01

    High critical temperature superconductors have zero power consumption and could be used to produce ideal electric power lines. The principal obstacle in fabricating superconducting wires and tapes is grain boundaries—the misalignment of crystalline orientations at grain boundaries, which is unavoidable for polycrystals, largely deteriorates critical current density. Here we report that high critical temperature iron pnictide superconductors have advantages over cuprates with respect to these grain boundary issues. The transport properties through well-defined bicrystal grain boundary junctions with various misorientation angles (θGB) were systematically investigated for cobalt-doped BaFe2As2 (BaFe2As2:Co) epitaxial films fabricated on bicrystal substrates. The critical current density through bicrystal grain boundary (JcBGB) remained high (>1 MA cm−2) and nearly constant up to a critical angle θc of ∼9°, which is substantially larger than the θc of ∼5° for YBa2Cu3O7–δ. Even at θGB>θc, the decay of JcBGB was much slower than that of YBa2Cu3O7–δ. PMID:21811238

  11. Five-parameter grain boundary analysis of a grain boundary-engineered austenitic stainless steel.

    PubMed

    Jones, R; Randle, V; Engelberg, D; Marrow, T J

    2009-03-01

    Two different grain boundary engineering processing routes for type 304 austenitic stainless steel have been compared. The processing routes involve the application of a small level of strain (5%) through either cold rolling or uni-axial tensile straining followed by high-temperature annealing. Electron backscatter diffraction and orientation mapping have been used to measure the proportions of Sigma3(n) boundary types (in coincidence site lattice notation) and degree of random boundary break-up, in order to gain a measure of the success of the two types of grain boundary engineering treatments. The distribution of grain boundary plane crystallography has also been measured and analyzed in detail using the five-parameter stereological method. There were significant differences between the grain boundary population profiles depending on the type of deformation applied. PMID:19250462

  12. Grain boundary niobium carbides in Inconel 718

    SciTech Connect

    Gao, M.; Wei, R.P.

    1997-12-15

    A coordinated, multidisciplinary investigation was conducted to determine the mechanisms and rate controlling processes for environmentally assisted crack growth under sustained (static) loading in Inconel 718 at elevated temperatures. The results showed that oxygen had a significant influence on crack growth, increasing the crack growth rate, for example, by nearly four orders of magnitude at 973 K. Based on results from the companion surface chemical and metallurgical studies, it was suggested that the mechanism for crack growth enhancement by oxygen was the formation and fracture of a brittle niobium oxide (Nb{sub 2}O{sub 5}-type) film on the grain boundary surfaces. The Nb came principally from the oxidation and decomposition of NbC (or Nb-rich carbides) at the grain boundaries, and crack growth was controlled by the rate of oxidation and decomposition of these carbides. Because there was extensive oxidation of the primary NbC, these carbides were implicitly considered to be the primary source of Nb. Although these carbides were large and contained substantial amounts of Nb, they were too few and spaced too far apart to be of concern (averaging one NbC for two grain boundary facets and spaced about 25 {micro}m apart). To wit, whether the freed Nb could diffuse over such a large distance and be oxidized to support the postulated mechanism for crack growth? The presence of other Nb-rich carbides elsewhere on the grain boundaries, or other sources for Nb, therefore, needs to be re-examined and is the focus of this study. In this paper, the results of a study of grain boundary niobium carbides and their distribution in Inconel 718 are reported, and are discussed in terms of their contribution to crack growth.

  13. The Structure of Olivine Grain Boundaries Inferred from Transient and Steady State Deformation Experiments

    NASA Astrophysics Data System (ADS)

    Faul, U.; Jackson, I.

    2015-12-01

    A consensus has not been reached regarding the structure of general, high angle grain boundaries in olivine. Published high resolution transmission electron microscope images show either abutting lattice planes of the grains on either side of the boundary, or a distinct grain boundary region, about 1 nm wide, that is more disordered than the grain interiors. However, agreement exists that grain boundary region is enriched in olivine trace elements such as Ti, Ca and Al. These analytical methods can not resolve the thickness of this region. The properties of grain boundaries can be interrogated by experimentation, but the interpretation of the experimental results is tied to microphysical models. Models for diffusion creep predict a square grain size dependence for diffusion through grain interiors, and a cubic grain size dependence for diffusion along grain boundaries. Experimental observations for polycrystalline, Fe-bearing olivine are best fit with a cubic grain size dependence, indicating diffusion along grain boundaries. Similarly, models for small strain, transient creep predict that time-dependent, recoverable deformation involves diffusion along grain boundaries. For this process the models predict a linear grain size dependence. Forced torsional oscillation experiments can be employed to investigate the transient creep behaviour over a range of frequencies, temperatures and grain sizes. The observed grain size dependence for the same materials used for conventional, large strain deformation experiments is near linear, indicating diffusionally assisted grain boundary sliding. Both transient and steady state deformation therefore implicate diffusion along grain boundaries as the rate-controlling mechanism. Diffusion and viscous sliding along grain boundaries imply that they are a separate phase with a less ordered structure, consistent with their interpretation as a (narrow) region that is distinct from grain interiors. This region likely also accommodates

  14. In Situ Observations of the Interaction of Liquid Lead Inclusions with Grain Boundaries in Aluminum.

    PubMed

    Gabrisch; Dahmen; Johnson

    1998-05-01

    : The evolution of liquid lead (Pb) inclusions at grain boundaries in aluminum (Al) was investigated by direct in situ TEM observation in the temperature range from 330 degrees-643 degreesC. In agreement with earlier reports on quenched alloys, the characteristic contact angle of the lens-shaped grain boundary inclusions was found to be near 120 degrees. This angle remained approximately constant over the entire temperature range, ruling out the possibility of a wetting transition. Coarsening of grain boundary inclusions was observed to proceed mainly by Ostwald ripening, although coalescence could also be observed. Inclusions at grain boundaries, at triple junctions, and at the intersection of grain boundaries with the foil surfaces adopted characteristic shapes that were shown to be equilibrium forms. At the highest temperatures, the grain boundaries were observed to detach from the inclusions and the interaction of a migrating grain boundary with inclusions could be observed. PMID:9767666

  15. Direct measurements of grain boundary sliding in yttrium-doped alumina bicrystals

    NASA Astrophysics Data System (ADS)

    Matsunaga, K.; Nishimura, H.; Muto, H.; Yamamoto, T.; Ikuhara, Y.

    2003-02-01

    The behavior of grain boundary sliding in pure and yttrium-doped Al2O3 was directly measured at a high temperature, using bicrystal experiments. For this purpose, we fabricated Al2O3 bicrystals containing a random grain boundary with or without yttrium ions. High-resolution transmission electron microscopy observations and energy dispersive x-ray spectroscopy analyses showed that bicrystals were successfully joined at an atomic scale, and doped yttrium ions segregated along the grain boundaries. It was found by compressive creep tests that the grain boundary sliding rate was restrained by two orders of magnitude due to yttrium addition, as compared to that of undoped bicrystals.

  16. On the interaction of solutes with grain boundaries

    DOE PAGESBeta

    Dingreville, Remi Philippe Michel; Berbenni, Stephane

    2015-11-01

    Solute segregation to grain boundaries is considered by modeling solute atoms as misfitting inclusions within a disclination structural unit model describing the grain boundary structure and its intrinsic stress field. The solute distribution around grain boundaries is described through Fermi–Dirac statistics of site occupancy. The susceptibility of hydrogen segregation to symmetric tilt grain boundaries is discussed in terms of the misorientation angle, the defect type characteristics at the grain boundary, temperature, and the prescribed bulk hydrogen fraction of occupied sites. Through this formalism, it is found that hydrogen trapping on grain boundaries clearly correlates with the grain boundary structure (i.e.more » type of structural unit composing the grain boundary), and the associated grain boundary misorientation. Specifically, for symmetric tilt grain boundaries about the [001] axis, grain boundaries composed of both B and C structural units show a lower segregation susceptibility than other grain boundaries. A direct correlation between the segregation susceptibility and the intrinsic net defect density is provided through the Frank–Bilby formalism. Moreover, the present formulation could prove to be a simple and useful model to identify classes of grain boundaries relevant to grain boundary engineering.« less

  17. On the interaction of solutes with grain boundaries

    SciTech Connect

    Dingreville, Remi Philippe Michel; Berbenni, Stephane

    2015-11-01

    Solute segregation to grain boundaries is considered by modeling solute atoms as misfitting inclusions within a disclination structural unit model describing the grain boundary structure and its intrinsic stress field. The solute distribution around grain boundaries is described through Fermi–Dirac statistics of site occupancy. The susceptibility of hydrogen segregation to symmetric tilt grain boundaries is discussed in terms of the misorientation angle, the defect type characteristics at the grain boundary, temperature, and the prescribed bulk hydrogen fraction of occupied sites. Through this formalism, it is found that hydrogen trapping on grain boundaries clearly correlates with the grain boundary structure (i.e. type of structural unit composing the grain boundary), and the associated grain boundary misorientation. Specifically, for symmetric tilt grain boundaries about the [001] axis, grain boundaries composed of both B and C structural units show a lower segregation susceptibility than other grain boundaries. A direct correlation between the segregation susceptibility and the intrinsic net defect density is provided through the Frank–Bilby formalism. Moreover, the present formulation could prove to be a simple and useful model to identify classes of grain boundaries relevant to grain boundary engineering.

  18. Pinning of Austenite Grain Boundaries by

    NASA Astrophysics Data System (ADS)

    Doğan, Ömer N.; Michal, G. M.; Kwon, H.-W.

    1992-08-01

    The growth behavior of austenite grains in the presence of A1N precipitates varies with the temperature and time of anneal. To study this behavior, two iron alloys, (in weight percent) a 0.1 carbon base chemistry with 0.03A1/0.01N and 0.09A1/0.04N, respectively, were annealed between 1000 °C and 1200 °C for times of up to 180 minutes. Using optical microscopy, as many as 1000 austenite grains per heat-treatment condition were measured. Conditions of sup- pressed, abnormal, and uniform grain growth were observed. Using an extraction replica tech- nique, the size, shape, and distribution of the A1N particles were determined using transmission electron microscopy (TEM). The largest grain boundary curvatures calculated, using the Hellman- Hillert pinning model, were in close agreement with independent calculations of curvatures using the grain size data. The largest grains in the lognormal size distribution of austenite grains were found to be the ones with the potential to grow to abnormally large sizes.

  19. Comparison of microstructure of superplastically deformed synthetic materials and ultramylonite: Coalescence of secondary mineral grains via grain boundary sliding

    NASA Astrophysics Data System (ADS)

    Hiraga, T.; Miyazaki, T.; Tasaka, M.; Yoshida, H.

    2011-12-01

    Using very fine-grained aggregates of forsterite containing ~10vol% secondary mineral phase such as periclase and enstatite, we have been able to demonstrate their superplascity, that is, achievement of more than a few 100 % tensile strain (Hiraga et al. 2010). Superplastic deformation is commonly considered to proceed via grain boundary sliding (GBS) which results in grain switching in the samples. Hiraga et al. (2010) succeeded in detecting the operation of GBS from observing the coalescence of grains of secondary phase in superplastically deformed samples. The secondary phase pins the motion of grain boundaries of the primary phase; however, the reduction of the number of the grains of secondary phase due to their coalescence allows grain growth of the primary phase. We analyzed the relationships between grain size of the primary and secondary phases, between strain and grain size, and between strain and the number of coalesced grains in the superplastically deformed samples. The results supports participation of all the grains of the primary phase in grain switching process indicating that the grain boundary sliding accommodates almost entire strain during the deformation. Mechanical properties of these materials such as their stress and grain size exponents of 1-2 do not conflict this conclusion. We applied the relationships obtained from analyzing superplastic materials to the microstructure of the natural samples, which has been considered to have deformed via grain boundary sliding, that is, ultramylonite. The microstructure of greenschist-grade ultramylonite reported by Fliervoet et al. (1997) was analyzed. Distributions of the mineral phases (i.e., quartz, plagioclase, K-feldspar and biotite) show distinct coalescence of the same mineral phases in the direction almost perpendicular to the foliation of the rock. The number of coalesced grains indicates that the strain that rock experienced is > 2. [reference] Hiraga et al. (2010) Nature 468, 1091

  20. Characterization of deformation near grain boundaries in polycrystalline metals

    NASA Astrophysics Data System (ADS)

    Seal, James Robert

    Understanding and describing plastic deformation in polycrystalline materials is fundamentally challenging due to the complex atomic rearrangements that must occur at grain boundaries. These atomic rearrangements can have long-range and substantial impacts on a material's bulk behavior and material properties. Thus, there is a significant need to develop new techniques to study, correlate, and describe deformation accommodation at grain boundaries. Understanding how grain boundaries accommodate plastic deformation at the microscale will provide new insight into the evolution of heterogeneous deformation, stress concentration, and damage nucleation. A series of comprehensive experiments have been conducted in order to develop a quantitative and crystallographically based understanding of the relationships between deformation behavior, material microstructure, and slip transfer mechanisms across grain boundaries in polycrystalline materials. Slip transfer events in polycrystalline metals were investigated using novel analysis techniques in scanning electron microscopy (SEM). The objective of these experiments was to correlate observations of slip transfer with a geometric parameter m', which can be used to identify and predict crystallographic arrangements that are better suited for slip transfer. An emphasis was placed on understanding how the parameter m' can be correlated with heterogeneities in local lattice orientations and local stresses near grain boundaries. A large population of slip transfer reactions across α/beta phase boundaries in Ti-5Al-2.5Sn were imaged by SEM and slip system activity was characterized using electron backscattered diffraction (EBSD) and slip trace analysis. Statistical correlations identified that slip transfer across the α/beta phase boundary was strongly influenced by slip plane alignment across the interface. Slip direction alignment was not strongly correlated to observations of slip transfer and the parameter m' was not useful

  1. Ionic Segregation on Grain Boundaries in Thermally Grown Alumina Scales

    SciTech Connect

    Pint, Bruce A; Unocic, Kinga A

    2012-01-01

    This study first examined segregation behaviour in the alumina scale formed after 100 h at 1100 C on bare and MCrAlYHfSi-coated single-crystal superalloys with {approx}10 ppma La and Y. For the bare superalloy, Hf and Ti were detected on the grain boundaries of the inner columnar alumina layer. Increasing the oxidation temperature to 1200 C for 2 h did not change the segregation behavior. With the bond coating, both Y and Hf were segregated to the grain boundaries as expected. However, there was evidence of Ti-rich oxide particles near the gas interface suggesting that Ti diffused from the superalloy through the coating. To further understand these segregation observations with multiple dopants, other alumina-forming systems were examined. Alumina scale grain boundary co-segregation of Ti with Y is common for FeCrAl alloys. Co-segregation of Hf and Ti was observed in the scale formed on co-doped NiAl. No La segregation was detected in the scale formed on NiCrAl with only a 19 ppma La addition, however, the scale was adherent.

  2. Superfluidity of grain boundaries and supersolid behavior

    NASA Astrophysics Data System (ADS)

    Balibar, Sebastien

    2007-03-01

    We have found that, at the liquid-solid equilibrium pressure Pm, supersolid behavior is due to the superfluidity of grain boundaries in solid helium [1]. After describing this experiment and reviewing some of the related theoretical work [2], we discuss the possibility that , at larger pressure (P > Pm), grain boundaries could also explain the supersolid behavior which was observed with torsional oscillators [3-6]. [1] S. Sasaki, R. Ishiguro, F. Caupin, H.J. Maris, and S. Balibar, Science 313, 1098 (2006)[2] E. Burovski, E. Kozik, A. Kuklov, N. Prokof'ev, and B. Svistunov, Phys. Rev. Lett. 94, 165301 (2005)[3] E. Kim and M.H. Chan, Nature 427, 225 (2004)[4] E. Kim and M.H. Chan, Science 305, 1941 (2004)[5] A.S.C. Rittner and J.D. Reppy, Phys. Rev. Lett. 97, 165301 (2006)[6] K. Shirahama, Bull. Am. Phys. Soc. 51, 302 (2006)

  3. Grain Boundaries In Thin Film Organic Semiconductors

    NASA Astrophysics Data System (ADS)

    Bougher, Cortney; Huston, Shawn; Lees, Eitan; Ward, Jeremy; Obaid, Abdul; Loth, Marsha; Anthony, John; Jurchescu, Oana; Conrad, Brad

    2012-02-01

    We utilize conductive atomic force microscopy (C-AFM) and tunneling atomic force microscopy (TUNA) to characterize dynamics of electronic transport across fluorinated triethylsilylethynyl anthradithiophene (diF-TES ADT) grain boundaries. The crystallization of diF-TES ADT grown on SiO2 will be discussed and related to comparable molecules. The resulting voltage drop between individual crystals as a function of dopants will be discussed in terms of charge transport models and compared to current device work.

  4. Metal precipitation at grain boundaries in silicon: Dependence on grain boundary character and dislocation decoration

    SciTech Connect

    Buonassisi, T.; Istratov, A. A.; Pickett, M. D.; Marcus, M. A.; Ciszek, T. F.; Weber, E. R.

    2006-07-24

    Synchrotron-based analytical microprobe techniques, electron backscatter diffraction, and defect etching are combined to determine the dependence of metal silicide precipitate formation on grain boundary character and microstructure in multicrystalline silicon (mc-Si). Metal silicide precipitate decoration is observed to increase with decreasing atomic coincidence within the grain boundary plane (increasing {sigma} values). A few low-{sigma} boundaries contain anomalously high metal precipitate concentrations, concomitant with heavy dislocation decoration. These results provide direct experimental evidence that the degree of interaction between metals and structural defects in mc-Si can vary as a function of microstructure, with implications for mc-Si device performance and processing.

  5. Interaction of shear-coupled grain boundary motion with crack: Crack healing, grain boundary decohesion, and sub-grain formation

    NASA Astrophysics Data System (ADS)

    Aramfard, Mohammad; Deng, Chuang

    2016-02-01

    Stress-driven grain boundary motion is one of the main mechanisms responsible for microstructural evolution in polycrystalline metals during deformation. In this research, the interaction of shear-coupled grain boundary motion (SCGBM) in face-centered cubic metals with crack, which is a common type of structural defects in engineering materials, has been studied by using molecular dynamics simulations in simple bicrystal models. The influences of different parameters such as metal type, temperature, grain boundary structure, and crack geometry have been examined systematically. Three types of microstructural evolution have been identified under different circumstances, namely, crack healing, grain boundary decohesion, and sub-grain formation. The underlying atomistic mechanisms for each type of SCGBM-crack interaction, particularly grain boundary decohesion and crack healing, have also been examined. It is found that crack healing is generally favoured during the SCGBM-crack interaction at relatively high temperature in metals with relatively low stacking fault energy and grain boundary structure with relatively low misorientation angles. The results of this work may open up new opportunities for healing severely damaged materials.

  6. TEM observations on grain boundaries in sintered silicon, part 1

    NASA Technical Reports Server (NTRS)

    Ast, D. G.; Foll, H.

    1978-01-01

    Grain boundaries in silicon with a predetermined orientation were prepared by the sintering of two single crystals. A combination of standard transmission electron microscopy and lattice imaging was used to investigate the structure of the boundaries produced. Low angle grain boundaries on (100) and (111) planes, and twin boundaries on (111) planes are discussed in detail.

  7. Grain Boundary Traction Signatures: Quantitative Predictors of Dislocation Emission.

    PubMed

    Li, Ruizhi; Chew, Huck Beng

    2016-08-19

    We introduce the notion of continuum-equivalent traction fields as local quantitative descriptors of the grain boundary interface. These traction-based descriptors are capable of predicting the critical stresses to trigger dislocation emissions from ductile ⟨110⟩ symmetrical-tilt nickel grain boundaries. We show that Shockley partials are emitted when the grain boundary tractions, in combination with external tensile loading, generate a resolved shear stress to cause dislocation slip. The relationship between the local grain boundary tractions and the grain boundary energy is established. PMID:27588865

  8. Grain Boundary Traction Signatures: Quantitative Predictors of Dislocation Emission

    NASA Astrophysics Data System (ADS)

    Li, Ruizhi; Chew, Huck Beng

    2016-08-01

    We introduce the notion of continuum-equivalent traction fields as local quantitative descriptors of the grain boundary interface. These traction-based descriptors are capable of predicting the critical stresses to trigger dislocation emissions from ductile ⟨110 ⟩ symmetrical-tilt nickel grain boundaries. We show that Shockley partials are emitted when the grain boundary tractions, in combination with external tensile loading, generate a resolved shear stress to cause dislocation slip. The relationship between the local grain boundary tractions and the grain boundary energy is established.

  9. GRAIN BOUNDARY STRENGTHENING PROPERTIES OF TUNGSTEN ALLOYS

    SciTech Connect

    Setyawan, Wahyu; Kurtz, Richard J.

    2012-10-10

    Density functional theory was employed to investigate grain boundary (GB) properties of W alloys. A range of substitutional solutes across the Periodic Table was investigated to understand the behavior of different electronic orbitals in changing the GB cleavage energy in the Σ27a[110]{525} GB. A number of transition metals were predicted to enhance the GB cohesion. This includes Ru, Re, Os, Ir, V, Cr, Mn, Fe, Co, Ti, Hf, Ta and Nb. While lanthanides, s and p elements were tended to cause GB embrittlement.

  10. Liquid Nucleation at Superheated Grain Boundaries

    NASA Astrophysics Data System (ADS)

    Frolov, T.; Mishin, Y.

    2011-04-01

    Grain boundaries with relatively low energies can be superheated above the melting temperature and eventually melt by heterogeneous nucleation of liquid droplets. We propose a thermodynamic model of this process based on the sharp-interface approximation with a disjoining potential. The distinct feature of the model is its ability to predict the shape and size of the critical nucleus by using a variational approach. The model reduces to the classical nucleation theory in the limit of large nuclei but is more general and remains valid for small nuclei. Contrary to the classical nucleation theory, the model predicts the existence of a critical temperature of superheating and offers a simple formula for its calculation. The model is tested against molecular dynamic simulations in which liquid nuclei at a superheated boundary were obtained by an adiabatic trapping procedure. The simulation results demonstrate a reassuring consistency with the model.

  11. HREM of general and twist grain boundaries.

    SciTech Connect

    Merkle, K. L.; Thompson, L. J.

    1999-03-10

    The observation of atomic-scale structures of grain boundaries (GBs) via axial illumination HREM has been largely restricted to tilt GBs, due to the requirement that the electron beam be parallel to a low-index zone axis on both sides of the interface. This condition can be fulfilled for all tilt GBs with disorientation about a low-index direction. The information obtained through HREM studies in many materials has brought important insights concerning the atomic-scale structure of such boundaries. However, it is well known that tilt GBs occupy only an infinitesimally small fraction of the 5-dimensional phase space which describes the macroscopic geometry of all GBs. Therefore, although tilt GBs are very important due to their low energy, it would be useful to also study twist GBs and general GBs that contain twist and tilt components.

  12. Experimental observations of stress-driven grain boundary migration.

    PubMed

    Rupert, T J; Gianola, D S; Gan, Y; Hemker, K J

    2009-12-18

    In crystalline materials, plastic deformation occurs by the motion of dislocations, and the regions between individual crystallites, called grain boundaries, act as obstacles to dislocation motion. Grain boundaries are widely envisaged to be mechanically static structures, but this report outlines an experimental investigation of stress-driven grain boundary migration manifested as grain growth in nanocrystalline aluminum thin films. Specimens fabricated with specially designed stress and strain concentrators are used to uncover the relative importance of these parameters on grain growth. In contrast to traditional descriptions of grain boundaries as stationary obstacles to dislocation-based plasticity, the results of this study indicate that shear stresses drive grain boundaries to move in a manner consistent with recent molecular dynamics simulations and theoretical predictions of coupled grain boundary migration. PMID:20019286

  13. The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

    SciTech Connect

    Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique; Voter, Arthur F.

    2015-03-13

    Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus, sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary.

  14. The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

    PubMed Central

    Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique; Voter, Arthur F.

    2015-01-01

    Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus, sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary. PMID:25766999

  15. Mechanical Spectroscopy of Grain Boundaries: Insights into Grain and Phase Boundary Sliding (Invited)

    NASA Astrophysics Data System (ADS)

    Sundberg, M.

    2010-12-01

    Grain boundary sliding has been identified as an important contributor to plastic deformation of polycrystalline rocks. Grain boundary sliding commonly acts in kinetic series with some other, usually rate-limiting, step such as grain boundary diffusion or dislocation propagation. Consequently, the mechanical properties of grain and phase boundaries are not typically measurable during steady-state creep tests. In contrast, measurements of the intrinsic shear attenuation (QG-1 ) of a polycrystalline rock as a function of frequency and temperature hold the potential to provide direct measurements of the grain boundary viscosity. Reciprocating torsion tests can be complemented by small-strain transient creep tests that monitor the short-time transient mechanical response of a polycrystalline solid to an instantaneous increase in stress. To develop and test a viscoelastic model that can describe both time- and frequency-domain mechanical behavior and thus allow extrapolation of experimental results to natural conditions, we have conducted an experimental study of low-frequency (10-2.25grained (d~5μm) aggregates of olivine and orthopyroxene ranging in composition from 6-75 vol % opx. The attenuation spectra reveal “high-temperature background” behavior at low to moderate frequencies. At higher frequencies (f>10-0.5 Hz) the attenuation spectra reveal the onset of an apparent Debye peak in the attenuation spectra, likely due to elastically-accommodated grain boundary sliding. A modified Andrade viscoelastic model that incorporates both the high-temperature background and the Debye

  16. Consideration of Grain Size Distribution in the Diffusion of Fission Gas to Grain Boundaries

    SciTech Connect

    Paul C. Millett; Yongfeng Zhang; Michael R. Tonks; S. B. Biner

    2013-09-01

    We analyze the accumulation of fission gas on grain boundaries in a polycrystalline microstructure with a distribution of grain sizes. The diffusion equation is solved throughout the microstructure to evolve the gas concentration in space and time. Grain boundaries are treated as infinite sinks for the gas concentration, and we monitor the cumulative gas inventory on each grain boundary throughout time. We consider two important cases: first, a uniform initial distribution of gas concentration without gas production (correlating with post-irradiation annealing), and second, a constant gas production rate with no initial gas concentration (correlating with in-reactor conditions). The results show that a single-grain-size model, such as the Booth model, over predicts the gas accumulation on grain boundaries compared with a polycrystal with a grain size distribution. Also, a considerable degree of scatter, or variability, exists in the grain boundary gas accumulation when comparing all of the grain boundaries in the microstructure.

  17. On the Effect of Local Grain-Boundary Chemistry on the Macroscopic Mechanical Properties of a High Purity Y2O3-Al2O3-Containing Silicon Nitride Ceramic: Role of Oxygen

    SciTech Connect

    Ziegler, A; McNaney, J M; Hoffman, M J; Ritchie, R O

    2004-11-23

    The effects of grain-boundary chemistry on the mechanical properties were investigated on high-purity silicon nitride ceramics, specifically involving the role of oxygen. Varying the grain-boundary oxygen content, by control of oxidizing heat treatments and sintering additives, was found to result in a transition in fracture mechanism from transgranular to intergranular fracture, with an associated increase in fracture toughness. This phenomenon is correlated to an oxygen-induced change in grain-boundary chemistry that appears to affect fracture by ''weakening'' the interface, facilitating debonding and crack advance along the boundaries, and consequently toughening by grain bridging. It is concluded that if the oxygen content in the thin grain-boundary films exceeds a lower limit, which is {approx}0.87 equiv% oxygen content, then the interfacial structure and bonding characteristics favor intergranular debonding during crack propagation; otherwise, transgranular fracture ensues.

  18. Characterization of Creep-Damaged Grain Boundaries of Alloy 617

    NASA Astrophysics Data System (ADS)

    Zhang, Fan; Field, David P.

    2013-11-01

    Intergranular cracking and void nucleation occur over extended periods of time in alloy 617 when subjected to stress at high temperatures. Damage occurs inhomogeneously with some boundaries suffering failure, while others are seemingly immune to creep. Crack propagation associated with grain size, and grain boundary character was investigated to determine which types of grain boundaries are susceptible to damage and which are more resistant. Electron backscatter diffraction and a stereological approach to obtain the five-parameter grain boundary distribution were used to measure the proportions of each type of boundary in the initial and damaged structures. The samples were crept at 1273.15 K (1000 °C) at 25 MPa until fracture. It was found that in addition to low-angle and coherent twin boundaries, other low index boundary plane grain boundaries with twist character are relatively resistant to creep.

  19. Multiscale model of metal alloy oxidation at grain boundaries

    SciTech Connect

    Sushko, Maria L.; Alexandrov, Vitali Y.; Schreiber, Daniel K.; Rosso, Kevin M.; Bruemmer, Stephen M.

    2015-06-07

    High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model at experimentally relevant length scales is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr2O3. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl2O4. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3–10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr2O3 has a plate-like structure with 1.2 - 1.7 nm wide pores running along the grain boundary, while NiAl2O4 has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular

  20. Multiscale model of metal alloy oxidation at grain boundaries

    SciTech Connect

    Sushko, Maria L. Alexandrov, Vitaly; Schreiber, Daniel K.; Rosso, Kevin M.; Bruemmer, Stephen M.

    2015-06-07

    High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr{sub 2}O{sub 3}. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl{sub 2}O{sub 4}. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3–10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr{sub 2}O{sub 3} has a plate-like structure with 1.2–1.7 nm wide pores running along the grain boundary, while NiAl{sub 2}O{sub 4} has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular

  1. Multiscale model of metal alloy oxidation at grain boundaries.

    PubMed

    Sushko, Maria L; Alexandrov, Vitaly; Schreiber, Daniel K; Rosso, Kevin M; Bruemmer, Stephen M

    2015-06-01

    High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr2O3. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl2O4. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3-10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr2O3 has a plate-like structure with 1.2-1.7 nm wide pores running along the grain boundary, while NiAl2O4 has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular direction providing an additional pathway for oxygen

  2. Multiscale model of metal alloy oxidation at grain boundaries

    NASA Astrophysics Data System (ADS)

    Sushko, Maria L.; Alexandrov, Vitaly; Schreiber, Daniel K.; Rosso, Kevin M.; Bruemmer, Stephen M.

    2015-06-01

    High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr2O3. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl2O4. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3-10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr2O3 has a plate-like structure with 1.2-1.7 nm wide pores running along the grain boundary, while NiAl2O4 has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular direction providing an additional pathway for oxygen

  3. AC conductivity scaling behavior in grain and grain boundary response regime of fast lithium ionic conductors

    NASA Astrophysics Data System (ADS)

    Mariappan, C. R.

    2014-05-01

    AC conductivity spectra of Li-analogues NASICON-type Li1.5Al0.5Ge1.5P3O12 (LAGP), Li-Al-Ti-P-O (LATP) glass-ceramics and garnet-type Li7La2Ta2O13 (LLTO) ceramic are analyzed by universal power law and Summerfield scaling approaches. The activation energies and pre-exponential factors of total and grain conductivities are following the Meyer-Neldel (M-N) rule for NASICON-type materials. However, the garnet-type LLTO material deviates from the M-N rule line of NASICON-type materials. The frequency- and temperature-dependent conductivity spectra of LAGP and LLTO are superimposed by Summerfield scaling. The scaled conductivity curves of LATP are not superimposed at the grain boundary response region. The superimposed conductivity curves are observed at cross-over frequencies of grain boundary response region for LATP by incorporating the exp ( {{{ - (EAt - EAg )} {{{ - (EAt - EAg )} {kT}}} ) factor along with Summerfield scaling factors on the frequency axis, where EAt and EAg are the activation energies of total and grain conductivities, respectively.

  4. Randomized Grain Boundary Liquid Crystal Phase

    NASA Astrophysics Data System (ADS)

    Chen, D.; Wang, H.; Li, M.; Glaser, M.; Maclennan, J.; Clark, N.

    2012-02-01

    The formation of macroscopic, chiral domains, in the B4 and dark conglomerate phases, for example, is a feature of bent-core liquid crystals resulting from the interplay of chirality, molecular bend and molecular tilt. We report a new, chiral phase observed in a hockey stick-like liquid crystal molecule. This phase appears below a smectic A phase and cools to a crystal phase. TEM images of the free surface of the chiral phase show hundreds of randomly oriented smectic blocks several hundred nanometers in size, similar to those seen in the twist grain boundary (TGB) phase. However, in contrast to the TGB phase, these blocks are randomly oriented. The characteristic defects in this phase are revealed by freeze-fracture TEM images. We will show how these defects mediate the randomized orientation and discuss the intrinsic mechanism driving the formation of this phase. This work is supported by NSF MRSEC Grant DMR0820579 and NSF Grant DMR0606528.

  5. Atomically ordered solute segregation behaviour in an oxide grain boundary

    NASA Astrophysics Data System (ADS)

    Feng, Bin; Yokoi, Tatsuya; Kumamoto, Akihito; Yoshiya, Masato; Ikuhara, Yuichi; Shibata, Naoya

    2016-03-01

    Grain boundary segregation is a critical issue in materials science because it determines the properties of individual grain boundaries and thus governs the macroscopic properties of materials. Recent progress in electron microscopy has greatly improved our understanding of grain boundary segregation phenomena down to atomistic dimensions, but solute segregation is still extremely challenging to experimentally identify at the atomic scale. Here, we report direct observations of atomic-scale yttrium solute segregation behaviours in an yttria-stabilized-zirconia grain boundary using atomic-resolution energy-dispersive X-ray spectroscopy analysis. We found that yttrium solute atoms preferentially segregate to specific atomic sites at the core of the grain boundary, forming a unique chemically-ordered structure across the grain boundary.

  6. Atomically ordered solute segregation behaviour in an oxide grain boundary

    PubMed Central

    Feng, Bin; Yokoi, Tatsuya; Kumamoto, Akihito; Yoshiya, Masato; Ikuhara, Yuichi; Shibata, Naoya

    2016-01-01

    Grain boundary segregation is a critical issue in materials science because it determines the properties of individual grain boundaries and thus governs the macroscopic properties of materials. Recent progress in electron microscopy has greatly improved our understanding of grain boundary segregation phenomena down to atomistic dimensions, but solute segregation is still extremely challenging to experimentally identify at the atomic scale. Here, we report direct observations of atomic-scale yttrium solute segregation behaviours in an yttria-stabilized-zirconia grain boundary using atomic-resolution energy-dispersive X-ray spectroscopy analysis. We found that yttrium solute atoms preferentially segregate to specific atomic sites at the core of the grain boundary, forming a unique chemically-ordered structure across the grain boundary. PMID:27004614

  7. Grain boundary and triple junction diffusion in nanocrystalline copper

    SciTech Connect

    Wegner, M. Leuthold, J.; Peterlechner, M.; Divinski, S. V.; Song, X.; Wilde, G.

    2014-09-07

    Grain boundary and triple junction diffusion in nanocrystalline Cu samples with grain sizes, 〈d〉, of ∼35 and ∼44 nm produced by spark plasma sintering were investigated by the radiotracer method using the {sup 63}Ni isotope. The measured diffusivities, D{sub eff}, are comparable with those determined previously for Ni grain boundary diffusion in well-annealed, high purity, coarse grained, polycrystalline copper, substantiating the absence of a grain size effect on the kinetic properties of grain boundaries in a nanocrystalline material at grain sizes d ≥ 35 nm. Simultaneously, the analysis predicts that if triple junction diffusion of Ni in Cu is enhanced with respect to the corresponding grain boundary diffusion rate, it is still less than 500⋅D{sub gb} within the temperature interval from 420 K to 470 K.

  8. Microalloying ultrafine grained Al alloys with enhanced ductility.

    PubMed

    Jiang, L; Li, J K; Cheng, P M; Liu, G; Wang, R H; Chen, B A; Zhang, J Y; Sun, J; Yang, M X; Yang, G

    2014-01-01

    Bulk ultrafine grained (UFG)/nanocrystal metals possess exceptional strength but normally poor ductility and thermal stability, which hinder their practical applications especially in high-temperature environments. Through microalloying strategy that enables the control of grains and precipitations in nanostructured regime, here we design and successfully produce a highly microstructure-stable UFG Al-Cu-Sc alloy with ~275% increment in ductility and simultaneously ~50% enhancement in yield strength compared with its Sc-free counterpart. Although the precipitations in UFG alloys are usually preferentially occurred at grain boundaries even at room temperature, minor Sc addition into the UFG Al-Cu alloys is found to effectively stabilize the as-processed microstructure, strongly suppress the θ-Al2Cu phase precipitation at grain boundary, and remarkably promote the θ'-Al2Cu nanoparticles dispersed in the grain interior in artificial aging. A similar microalloying strategy is expected to be equally effective for other UFG heat-treatable alloys. PMID:24398915

  9. Microalloying Ultrafine Grained Al Alloys with Enhanced Ductility

    PubMed Central

    Jiang, L.; Li, J. K.; Cheng, P. M.; Liu, G.; Wang, R. H.; Chen, B. A.; Zhang, J. Y.; Sun, J.; Yang, M. X.; Yang, G.

    2014-01-01

    Bulk ultrafine grained (UFG)/nanocrystal metals possess exceptional strength but normally poor ductility and thermal stability, which hinder their practical applications especially in high-temperature environments. Through microalloying strategy that enables the control of grains and precipitations in nanostructured regime, here we design and successfully produce a highly microstructure-stable UFG Al-Cu-Sc alloy with ~275% increment in ductility and simultaneously ~50% enhancement in yield strength compared with its Sc-free counterpart. Although the precipitations in UFG alloys are usually preferentially occurred at grain boundaries even at room temperature, minor Sc addition into the UFG Al-Cu alloys is found to effectively stabilize the as-processed microstructure, strongly suppress the θ-Al2Cu phase precipitation at grain boundary, and remarkably promote the θ′-Al2Cu nanoparticles dispersed in the grain interior in artificial aging. A similar microalloying strategy is expected to be equally effective for other UFG heat-treatable alloys. PMID:24398915

  10. Electronic Structure of a Disordered Grain Boundary in Graphene

    NASA Astrophysics Data System (ADS)

    Lambin, Ph.; Vancso, P.; Nemes-Incze, P.; Mark, G.; Biró, L. P.

    2013-05-01

    Grain boundaries are constitutional elements of graphene grown on a solid metallic surface by CVD. The electronic properties of computer models of grain boundaries in graphene have been investigated by tight-binding calculations and compared with available ab initio data and with recent experimental scanning tunneling spectroscopic measurements. It is shown that twofold coordinated atoms and non-hexagonal rings, both present in grain boundaries, give rise to specific features in the local density of states.

  11. Irradiation-induced grain growth and defect evolution in nanocrystalline zirconia with doped grain boundaries.

    PubMed

    Dey, Sanchita; Mardinly, John; Wang, Yongqiang; Valdez, James A; Holesinger, Terry G; Uberuaga, Blas P; Ditto, Jeff J; Drazin, John W; Castro, Ricardo H R

    2016-06-22

    Grain boundaries are effective sinks for radiation-induced defects, ultimately impacting the radiation tolerance of nanocrystalline materials (dense materials with nanosized grains) against net defect accumulation. However, irradiation-induced grain growth leads to grain boundary area decrease, shortening potential benefits of nanostructures. A possible approach to mitigate this is the introduction of dopants to target a decrease in grain boundary mobility or a reduction in grain boundary energy to eliminate driving forces for grain growth (using similar strategies as to control thermal growth). Here we tested this concept in nanocrystalline zirconia doped with lanthanum. Although the dopant is observed to segregate to the grain boundaries, causing grain boundary energy decrease and promoting dragging forces for thermally activated boundary movement, irradiation induced grain growth could not be avoided under heavy ion irradiation, suggesting a different growth mechanism as compared to thermal growth. Furthermore, it is apparent that reducing the grain boundary energy reduced the effectiveness of the grain boundary as sinks, and the number of defects in the doped material is higher than in undoped (La-free) YSZ. PMID:27282392

  12. Imaging grain boundary scattering of graphene in real space

    NASA Astrophysics Data System (ADS)

    Ji, Shuai-Hua; Hannon, James B.; Tromp, Ruud M.; Subbiah, Chockalingam; Pasupathy, Abhay; Heinz, Tony F.; Ross, Frances M.

    2012-02-01

    Graphene grain boundaries are unavoidable defects in most growth methods, in particular chemical vapor deposition and thermal decomposition on the SiC(0001) surface. How electrons are scattered by those grain boundaries has not been experimentally demonstrated at the nanoscale. Here we report atomic-scale images of grain boundary scattering measured by scanning tunneling potentiometry (STP). Monolayer graphene sheets were synthesized on the SiC(0001) surface by thermal decomposition in a background of disilane, using low energy electron microscopy to monitor the graphene thickness during its formation. High resolution scanning tunneling microscopy (STM) reveals graphene grain boundaries and various grain orientations, and STP shows variations in voltage across grains and terraces as current flows across the graphene layer. We have identified two types of grain boundary. One shows a trench structure in STM images; potential mapping shows prominent potential drops. These boundaries between grains appear to be weak links and the dominant scattering locations. The other type of boundary shows a continuous lattice between the grains, with periodic dislocations accommodating the grain misorientation. Potential mapping indicates much weaker scattering despite the grain misorientation. We will discuss transport in polycrystalline graphene based on these measurements.

  13. Grain boundary oxidation and fatigue crack growth at elevated temperatures

    NASA Technical Reports Server (NTRS)

    Liu, H. W.; Oshida, Y.

    1986-01-01

    Fatigue crack growth rate at elevated temperatures can be accelerated by grain boundary oxidation. Grain boundary oxidation kinetics and the statistical distribution of grain boundary oxide penetration depth were studied. At a constant delta K-level and at a constant test temperature, fatigue crack growth rate, da/dN, is a function of cyclic frequency, nu. A fatigue crack growth model of intermittent micro-ruptures of grain boundary oxide is constructed. The model is consistent with the experimental observations that, in the low frequency region, da/dN is inversely proportional to nu, and fatigue crack growth is intergranular.

  14. Influence of point defects on grain boundary diffusion in oxides

    SciTech Connect

    Stubican, V.S.

    1991-03-15

    The influence of point defects on grain boundary diffusion of Co ions in NiO was studied using polycrystalline films and bicrystals. Grain boundary diffusion was studied at 750 C at oxygen partial pressure. Two diffusion regions were found. At low oxygen pressures, extrinsic diffusion was observed. Above oxygen pressure of 10{sup {minus}7}, influence of intrinsic point defects was detected. It was determined that grain boundary diffusion was > 3 orders of magnitude faster than volume diffusion. However, it seems that grain boundary diffusion is influenced by the point defects in a similar way as the volume diffusion. 4 figs.

  15. Grain boundary structure effects on creep cavitation susceptibility

    SciTech Connect

    Zhao, J.; Adams, B.L.

    1985-01-01

    Grain boundary structure plays an important role in creep cavitation. A function called the misorientation distribution function (MDF) defined in Euler space has been used to statistically characterize the boundary structure of polycrystalline materials. The theoretical developmet of the MDF is presented here. Experimental results showed that ..sigma..3 and ..sigma..9 special boundaries occur with high frequency in 304 stainless steel and the data also suggested a possible directional dependence of the grain boundary structure.

  16. Global Goss grain growth and grain boundary characteristics in magnetostrictive Galfenol sheets

    NASA Astrophysics Data System (ADS)

    Na, S. M.; Flatau, A. B.

    2013-12-01

    Single Goss grains were globally grown in magnetostrictive Galfenol thin sheets via an abnormal grain growth (AGG) process. The sample behaves like single crystal Galfenol, exhibiting large magnetostriction along the <100> axes. Small variations in surface energy conditions, which were governed by different flow rates of 0.5% H2S gas in argon during annealing, had a significant impact of the development of AGG. AGG with a fully developed Goss (011) grain over 95% of the sample surface is very reproducible and feasible for a broad range of annealing conditions. In addition, the <100> orientation of the single-crystal-like Galfenol sheet aligns exactly with the rolling direction, and produces magnetostriction values of ˜300 ppm. AGG often produces isolated grains inside Goss grains due to anisotropic properties of grain boundaries. To better understand island formation mechanisms, grain orientation and grain boundary characteristics of island grains in Goss-oriented Galfenol thin sheets were also investigated. We examined samples annealed either under an argon atmosphere or under a sulfur atmosphere, and characterized the observed island grain boundaries in terms of grain misorientation angles. Trends in measured and simulated data on misorientation angles indicate that the presence of (001) island grain boundaries with angles higher than 45° can be explained by the high energy grain boundary (HEGB) model, whereas (111) boundaries with intermediate angles (20°-45°) cannot. The role of low energy coincident site lattice (CSL) boundaries on AGG in both annealing cases was found to be negligible.

  17. The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

    DOE PAGESBeta

    Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique; Voter, Arthur F.

    2015-03-13

    Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus,more » sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary.« less

  18. Grain Boundary Wetting In The Stressed Rock Salt

    NASA Astrophysics Data System (ADS)

    Traskine, V.; Skvortsova, Z.; Barrallier, L.

    Safety assessment of underground salt-based waste disposal sites requires a detailed study of transport mechanisms in the salt around waste containers. Grain boundaries in dense polycrystalline aggregates are known to act as the main mass transfer path, provided that they form an interconnected network. A two-step model has been pro- posed (V.Traskine et al., Colloids and Surfaces A, 2000) allowing firstly to assess the grain boundary wetting (GBW) probability from the solid-liquid to solid-solid inter- face free energy ratio and from the scatter of the latter parameter among individual GBs, and then to estimate the percolation threshold for GBW (critical GBW proba- bility at which fluid inclusions would become interconnected in a polycrystal of any size). This approach, in spite of being simplified (the only driving force for GBW is assumed to be the minimization of interfacial energy), accounts well enough for a dra- matic change in physical and mechanical properties due to GBW observed in various solid-liquid couples. In this paper, we extend the above outlined model taking into account the role of mechanical stresses which are, reportedly, of a great importance in GBW. Experimental study has been made on disks of coarse-grained pore-free syn- thetic NaCl of a diameter of 18 mm and a thickness of 2 to 3 mm, immersed into the brine and submitted to the Brazilian test at increasing applied loads. The overall num- ber of wetted boundaries increases with rising load from about 30% for unstressed salt up to 60 to 70% for a load of 15 N. As it is known, the Brazilian test provides various combinations of shear and normal (mainly compressive) stress components. The anal- ysis of stress state on individual boundaries shows that the shear components enhance the GBW irrespectively to compressive components over practically the whole range of stress states studied. All the boundaries are wetted for shear stresses > 0.7 MPa or tensile stresses > 0.3 MPa. The compressive

  19. Grain Boundary Character Distribution of TLM Titanium Alloy During Deformation

    NASA Astrophysics Data System (ADS)

    Bai, X. F.; Zhao, Y. Q.; Jia, Z. Q.; Zhang, Y. S.; Li, B.

    2016-06-01

    The grain boundary character distribution of TLM titanium alloy (with a nominal chemical composition of Ti-3Zr-2Sn-3Mo-25Nb) was studied under the deformation condition with different strain rates and compression reductions. The experimental results showed that the evolution and character distribution of grain boundaries structure during deformation were both related to grain boundary coupling, sliding, migration, and the grain rotating in nature. In TLM titanium alloy, the type of grain boundaries under different deformation condition included high-angle boundaries, low-angle boundaries, and the CSL boundaries of Σ3, Σ13, Σ29, and Σ39. Under the strain rate of 1 s-1, the numbers of grain boundaries with misorientation angle of 3°, 30°, and 60° all decreased obviously with the increasing compression reduction to 4.5%, comparing to those obtained under the strain rate of 0.001 s-1. Under the strain rate of 1 s-1, the numbers of Σ29 boundaries greatly increased with the compression reductions of 3 to 4.5% comparing to those obtained under the strain rate of 0.001 s-1, and the numbers of Σ3 boundaries increased firstly and then stabilized with the compression reduction increasing from 0 to 4%, while the numbers of Σ39 boundaries decreased with the compression reduction increasing to 4.5%.

  20. Irradiation Assisted Grain Boundary Segregation in Steels

    SciTech Connect

    Lu, Zheng; Faulkner, Roy G.

    2008-07-01

    The understanding of radiation-induced grain boundary segregation (RIS) has considerably improved over the past decade. New models have been introduced and much effort has been devoted to obtaining comprehensive information on segregation from the literature. Analytical techniques have also improved so that chemical analysis of layers 1 nm thick is almost routine. This invited paper will review the major methods used currently for RIS prediction: namely, Rate Theory, Inverse Kirkendall, and Solute Drag approaches. A summary is made of the available data on phosphorus RIS in reactor pressure vessel (RPV) steels. This will be discussed in the light of the predictions of the various models in an effort to show which models are the most reliable and easy to use for forecasting P segregation behaviour in steels. A consequence of RIS in RPV steels is a radiation induced shift in the ductile to brittle transition temperature (DBTT). It will be shown how it is possible to relate radiation-induced P segregation levels to DBTT shift. Examples of this exercise will be given for RPV steels and for ferritic steels being considered for first wall fusion applications. Cr RIS in high alloy stainless steels and associated irradiation-assisted stress corrosion cracking (IASCC) will be briefly discussed. (authors)

  1. Photoluminescence Imaging of Large-Grain CdTe for Grain Boundary Characterization

    SciTech Connect

    Johnston, Steve; Allende Motz, Alyssa; Reese, Matthew O.; Burst, James M.; Metzger, Wyatt K.

    2015-06-14

    In this work, we use photoluminescence (PL) imaging to characterize CdTe grain boundary recombination. We use a silicon megapixel camera and green (532 nm) laser diodes for excitation. A microscope objective lens system is used for high spatial resolution and a field of view down to 190 um x 190 um. PL images of large-grain (5 to 50 um) CdTe samples show grain boundary and grain interior features that vary with processing conditions. PL images of samples in the as-deposited state show distinct dark grain boundaries that suggest high excess carrier recombination. A CdCl2 treatment leads to PL images with very little distinction at the grain boundaries, which illustrates the grain boundary passivation properties. Other process conditions are also shown, along with comparisons of PL images to high spatial resolution time-resolved PL carrier lifetime maps.

  2. Grain-boundary migration in KCl bicrystals

    NASA Technical Reports Server (NTRS)

    Gibbon, C. F.

    1968-01-01

    Boundary migration in melt-grown bicrystals of KCl containing pure twist boundaries was investigated. The experiments involve the use of bicrystal specimens in the shape of right-triangular prisms with the boundary parallel to one side.

  3. The electronic structure of grain boundaries in Nb

    SciTech Connect

    Sowa, E.C.; Gonis, A. ); Zhang, X.G. )

    1990-11-01

    We present first-principles calculations of the electronic structure of Nb grain boundaries. These are the first such calculations for a bcc metal using the real-space multiple-scattering theory (RSMST). Local densities of states near a {Sigma}5 twist grain boundary are compared to those for bulk Nb. 5 refs., 1 fig.

  4. Linking stress-driven microstructural evolution in nanocrystalline aluminium with grain boundary doping of oxygen

    PubMed Central

    He, Mo-Rigen; Samudrala, Saritha K.; Kim, Gyuseok; Felfer, Peter J.; Breen, Andrew J.; Cairney, Julie M.; Gianola, Daniel S.

    2016-01-01

    The large fraction of material residing at grain boundaries in nanocrystalline metals and alloys is responsible for their ultrahigh strength, but also undesirable microstructural instability under thermal and mechanical loads. However, the underlying mechanism of stress-driven microstructural evolution is still poorly understood and precludes rational alloy design. Here we combine quantitative in situ electron microscopy with three-dimensional atom-probe tomography to directly link the mechanics and kinetics of grain boundary migration in nanocrystalline Al films with the excess of O atoms at the boundaries. Site-specific nanoindentation leads to grain growth that is retarded by impurities, and enables quantification of the critical stress for the onset of grain boundary migration. Our results show that a critical excess of impurities is required to stabilize interfaces in nanocrystalline materials against mechanical driving forces, providing new insights to guide control of deformation mechanisms and tailoring of mechanical properties apart from grain size alone. PMID:27071458

  5. Linking stress-driven microstructural evolution in nanocrystalline aluminium with grain boundary doping of oxygen

    NASA Astrophysics Data System (ADS)

    He, Mo-Rigen; Samudrala, Saritha K.; Kim, Gyuseok; Felfer, Peter J.; Breen, Andrew J.; Cairney, Julie M.; Gianola, Daniel S.

    2016-04-01

    The large fraction of material residing at grain boundaries in nanocrystalline metals and alloys is responsible for their ultrahigh strength, but also undesirable microstructural instability under thermal and mechanical loads. However, the underlying mechanism of stress-driven microstructural evolution is still poorly understood and precludes rational alloy design. Here we combine quantitative in situ electron microscopy with three-dimensional atom-probe tomography to directly link the mechanics and kinetics of grain boundary migration in nanocrystalline Al films with the excess of O atoms at the boundaries. Site-specific nanoindentation leads to grain growth that is retarded by impurities, and enables quantification of the critical stress for the onset of grain boundary migration. Our results show that a critical excess of impurities is required to stabilize interfaces in nanocrystalline materials against mechanical driving forces, providing new insights to guide control of deformation mechanisms and tailoring of mechanical properties apart from grain size alone.

  6. Linking stress-driven microstructural evolution in nanocrystalline aluminium with grain boundary doping of oxygen.

    PubMed

    He, Mo-Rigen; Samudrala, Saritha K; Kim, Gyuseok; Felfer, Peter J; Breen, Andrew J; Cairney, Julie M; Gianola, Daniel S

    2016-01-01

    The large fraction of material residing at grain boundaries in nanocrystalline metals and alloys is responsible for their ultrahigh strength, but also undesirable microstructural instability under thermal and mechanical loads. However, the underlying mechanism of stress-driven microstructural evolution is still poorly understood and precludes rational alloy design. Here we combine quantitative in situ electron microscopy with three-dimensional atom-probe tomography to directly link the mechanics and kinetics of grain boundary migration in nanocrystalline Al films with the excess of O atoms at the boundaries. Site-specific nanoindentation leads to grain growth that is retarded by impurities, and enables quantification of the critical stress for the onset of grain boundary migration. Our results show that a critical excess of impurities is required to stabilize interfaces in nanocrystalline materials against mechanical driving forces, providing new insights to guide control of deformation mechanisms and tailoring of mechanical properties apart from grain size alone. PMID:27071458

  7. O(minus 2) grain boundary diffusion and grain growth in pure dense MgO

    NASA Technical Reports Server (NTRS)

    Kapadia, C. M.; Leipold, M. H.

    1973-01-01

    Grain growth behavior in fully dense compacts of MgO of very high purity was studied, and the results compared with other similar behaving materials. The activation energy for the intrinsic self-diffusion of Mg(2minus) is discussed along with the grain boundary diffusion of O(2minus). Grain boundary diffusion of O(2minus) is proposed as the controlling mechanism for grain growth.

  8. Crystallization of the glassy phase of grain boundaries in silicon nitride

    NASA Technical Reports Server (NTRS)

    Jefferson, D. A.; Thomas, J. M.; Wen, S.

    1984-01-01

    Three types of hot-pressed silicon nitride specimens (containing 5wt% Y2O3 and 2wt% Al2O3 additives) which were subjected to different temperature heat treatments were studied by X-ray diffraction, X-ray microanalysis and high resolution electron microscopy. The results indicated that there were phase changes in the grain boundaries after heat treatment and the glassy phase at the grain boundaries was crystallized by heat treatment.

  9. Imaging the Structure of Grains, Grain Boundaries, and Stacking Sequences in Single and Multi-Layer Graphene

    NASA Astrophysics Data System (ADS)

    Muller, David

    2012-02-01

    Graphene can be produced by chemical vapor deposition (CVD) on copper substrates on up to meter scales [1, 2], making their polycrystallinity [3,4] almost unavoidable. By combining aberration-corrected scanning transmission electron microscopy and dark-field transmission electron microscopy, we image graphene grains and grain boundaries across six orders of magnitude. Atomic-resolution images of graphene grain boundaries reveal that different grains can stitch together via pentagon-heptagon pairs. We use diffraction-filtered electron imaging to map the shape and orientation of several hundred grains and boundaries over fields of view of a hundred microns. Single, double and multilayer graphene can be differentiated, and the stacking sequence and relative abundance of sequences can be directly imaged. These images reveal an intricate patchwork of grains with structural details depending strongly on growth conditions. The imaging techniques enabled studies of the structure, properties, and control of graphene grains and grain boundaries [5]. [4pt] [1] X. Li et al., Science 324, 1312 (2009).[0pt] [2] S. Bae et al., Nature Nanotechnol. 5, 574 (2010).[0pt] [3] J. M. Wofford, et al., Nano Lett., (2010).[0pt] [4] P. Y. Huang, et al., Nature 469, 389--392 (2011); arXiv:1009.4714, (2010)[0pt] [5] In collaboration with Pinshane Y. Huang, C. S. Ruiz-Vargas, A. M. van der Zande, A. W. Tsen, L. Brown, R. Hovden, F. Ghahari, W. S. Whitney, M.P. Levendorf, J. W. Kevek, S. Garg, J. S. Alden, C. J. Hustedt, Y. Zhu, N. Petrone, J. Hone, J. Park, P. L. McEuen

  10. Strain Rates and Grain Growth in Al 5754 and Al 6061 Friction Stir Spot Welds

    NASA Astrophysics Data System (ADS)

    Gerlich, A.; Yamamoto, M.; North, T. H.

    2007-06-01

    The stir zone temperature and microstructures are compared in friction stir spot welds produced in Al 5754 and Al 6061 alloys. Electron backscattered diffraction was used to determine the relationship between tool rotation speed during welding and final stir zone grain size. Comparison of the grain sizes in rapidly quenched welds with those in air-cooled joints confirmed that grain growth occurred only in Al 6061 spot welds. There was no evidence of abnormal grain growth in the stir zones of Al 6061 welds; the final grain size could be represented using an Arrhenius equation. The strain rates during welding were determined by incorporating the stir zone temperature and average subgrain sizes in quenched spot welds in the Zener-Hollomon relation. When the tool rotation speed increased from 750 to 3000 RPM, the strain rate values ranged from 180 to 497 s-1 in Al 5754 spot welds and from 55 to 395 s-1 in Al 6061 spot welds. It is suggested that a no-slip boundary condition may be appropriate during numerical modeling of Al 5754 and 6061 friction stir spot welding. This is not the case during Al 7075, Al 2024, and Mg-alloy AZ91 spot welding because spontaneous melting facilitates slippage at the tool contact interface.

  11. The structure and properties of grain boundaries in B2 ordered alloys. Progress report

    SciTech Connect

    Baker, I.

    1990-04-16

    This report covers the period from April 1, 1989 to March 30, 1990. During this period further extrusions of fine-grained alloys of FeAl and NiAl with different aluminum contents were produced. Thus far, researchers have (1) completed room temperature mechanical testing which shows that the yield strength, {sigma}{sub y}, of FeAl shows a minimum near Fe-45Al while that for NiAl increases with increasing (nickel-rich) deviation from stoichiometry; (2) showed that the grain boundary strengthening parameter, k, in the Hall-Petch relationship, {sigma}{sub y} = {sigma}{sub 0} + k d{sup {minus}{1/2}} (where {sigma}{sub 0} is the lattice resistance and d the grain size), in FeAl shows a minimum at Fe-45Al whilst in NiAl it decreases with increasing deviation from stoichiometry; (3) studied grain boundary chemistry in near-stoichiometric NiAl and FeAl using scanning Auger electron spectroscopy at Oak Ridge National Laboratory, with the aid of Mr. R.A. Padgett, Jr.; studied grain boundary chemistry using EDS and Z-contrast imaging on field emission gun high resolution scanning transmission electron microscopes; (5) continued in-situ straining experiments in the transmission electron microscope to examine dislocation/grain boundary interactions; (6) examined dislocation structures in lightly-deformed NiAl and FeAl and, based on observations in the latter, proposed a mechanism for transgranular fracture; (7) completed work which examines the effect of cooling rate following annealing on the strength and hardness of FeAl.

  12. The structure and properties of grain boundaries in B2 ordered alloys

    SciTech Connect

    Baker, I.

    1990-04-16

    This report covers the period from April 1, 1989 to March 30, 1990. During this period further extrusions of fine-grained alloys of FeAl and NiAl with different aluminum contents were produced. Thus far, researchers have (1) completed room temperature mechanical testing which shows that the yield strength, {sigma}{sub y}, of FeAl shows a minimum near Fe-45Al while that for NiAl increases with increasing (nickel-rich) deviation from stoichiometry; (2) showed that the grain boundary strengthening parameter, k, in the Hall-Petch relationship, {sigma}{sub y} = {sigma}{sub 0} + k d{sup {minus}{1/2}} (where {sigma}{sub 0} is the lattice resistance and d the grain size), in FeAl shows a minimum at Fe-45Al whilst in NiAl it decreases with increasing deviation from stoichiometry; (3) studied grain boundary chemistry in near-stoichiometric NiAl and FeAl using scanning Auger electron spectroscopy at Oak Ridge National Laboratory, with the aid of Mr. R.A. Padgett, Jr.; studied grain boundary chemistry using EDS and Z-contrast imaging on field emission gun high resolution scanning transmission electron microscopes; (5) continued in-situ straining experiments in the transmission electron microscope to examine dislocation/grain boundary interactions; (6) examined dislocation structures in lightly-deformed NiAl and FeAl and, based on observations in the latter, proposed a mechanism for transgranular fracture; (7) completed work which examines the effect of cooling rate following annealing on the strength and hardness of FeAl.

  13. Science at the interface : grain boundaries in nanocrystalline metals.

    SciTech Connect

    Rodriguez, Mark Andrew; Follstaedt, David Martin; Knapp, James Arthur; Brewer, Luke N.; Holm, Elizabeth Ann; Foiles, Stephen Martin; Hattar, Khalid M.; Clark, Blythe B.; Olmsted, David L.; Medlin, Douglas L.

    2009-09-01

    Interfaces are a critical determinant of the full range of materials properties, especially at the nanoscale. Computational and experimental methods developed a comprehensive understanding of nanograin evolution based on a fundamental understanding of internal interfaces in nanocrystalline nickel. It has recently been shown that nanocrystals with a bi-modal grain-size distribution possess a unique combination of high-strength, ductility and wear-resistance. We performed a combined experimental and theoretical investigation of the structure and motion of internal interfaces in nanograined metal and the resulting grain evolution. The properties of grain boundaries are computed for an unprecedented range of boundaries. The presence of roughening transitions in grain boundaries is explored and related to dramatic changes in boundary mobility. Experimental observations show that abnormal grain growth in nanograined materials is unlike conventional scale material in both the level of defects and the formation of unfavored phases. Molecular dynamics simulations address the origins of some of these phenomena.

  14. Electronic and plasmonic phenomena at graphene grain boundaries

    NASA Astrophysics Data System (ADS)

    Fei, Z.; Rodin, A. S.; Gannett, W.; Dai, S.; Regan, W.; Wagner, M.; Liu, M. K.; McLeod, A. S.; Dominguez, G.; Thiemens, M.; Castro Neto, Antonio H.; Keilmann, F.; Zettl, A.; Hillenbrand, R.; Fogler, M. M.; Basov, D. N.

    2013-11-01

    Graphene, a two-dimensional honeycomb lattice of carbon atoms of great interest in (opto)electronics and plasmonics, can be obtained by means of diverse fabrication techniques, among which chemical vapour deposition (CVD) is one of the most promising for technological applications. The electronic and mechanical properties of CVD-grown graphene depend in large part on the characteristics of the grain boundaries. However, the physical properties of these grain boundaries remain challenging to characterize directly and conveniently. Here we show that it is possible to visualize and investigate the grain boundaries in CVD-grown graphene using an infrared nano-imaging technique. We harness surface plasmons that are reflected and scattered by the graphene grain boundaries, thus causing plasmon interference. By recording and analysing the interference patterns, we can map grain boundaries for a large-area CVD graphene film and probe the electronic properties of individual grain boundaries. Quantitative analysis reveals that grain boundaries form electronic barriers that obstruct both electrical transport and plasmon propagation. The effective width of these barriers (~10-20 nm) depends on the electronic screening and is on the order of the Fermi wavelength of graphene. These results uncover a microscopic mechanism that is responsible for the low electron mobility observed in CVD-grown graphene, and suggest the possibility of using electronic barriers to realize tunable plasmon reflectors and phase retarders in future graphene-based plasmonic circuits.

  15. Electronic and plasmonic phenomena at graphene grain boundaries.

    PubMed

    Fei, Z; Rodin, A S; Gannett, W; Dai, S; Regan, W; Wagner, M; Liu, M K; McLeod, A S; Dominguez, G; Thiemens, M; Castro Neto, Antonio H; Keilmann, F; Zettl, A; Hillenbrand, R; Fogler, M M; Basov, D N

    2013-11-01

    Graphene, a two-dimensional honeycomb lattice of carbon atoms of great interest in (opto)electronics and plasmonics, can be obtained by means of diverse fabrication techniques, among which chemical vapour deposition (CVD) is one of the most promising for technological applications. The electronic and mechanical properties of CVD-grown graphene depend in large part on the characteristics of the grain boundaries. However, the physical properties of these grain boundaries remain challenging to characterize directly and conveniently. Here we show that it is possible to visualize and investigate the grain boundaries in CVD-grown graphene using an infrared nano-imaging technique. We harness surface plasmons that are reflected and scattered by the graphene grain boundaries, thus causing plasmon interference. By recording and analysing the interference patterns, we can map grain boundaries for a large-area CVD graphene film and probe the electronic properties of individual grain boundaries. Quantitative analysis reveals that grain boundaries form electronic barriers that obstruct both electrical transport and plasmon propagation. The effective width of these barriers (∼10-20 nm) depends on the electronic screening and is on the order of the Fermi wavelength of graphene. These results uncover a microscopic mechanism that is responsible for the low electron mobility observed in CVD-grown graphene, and suggest the possibility of using electronic barriers to realize tunable plasmon reflectors and phase retarders in future graphene-based plasmonic circuits. PMID:24122082

  16. YSZ thin films with minimized grain boundary resistivity.

    PubMed

    Mills, Edmund M; Kleine-Boymann, Matthias; Janek, Juergen; Yang, Hao; Browning, Nigel D; Takamura, Yayoi; Kim, Sangtae

    2016-04-21

    In recent years, interface engineering of solid electrolytes has been explored to increase their ionic conductivity and improve the performance of solid oxide fuel cells and other electrochemical power sources. It has been observed that the ionic conductivity of epitaxially grown thin films of some electrolytes is dramatically enhanced, which is often attributed to effects (e.g. strain-induced mobility changes) at the heterophase boundary with the substrate. Still largely unexplored is the possibility of manipulation of grain boundary resistivity in polycrystalline solid electrolyte films, clearly a limiting factor in their ionic conductivity. Here we report that the ionic conductivity of yttria stabilized zirconia thin films with nano-columnar grains grown on a MgO substrate nearly reaches that of the corresponding single crystal when the thickness of the films becomes less than roughly 8 nm (smaller by a factor of three at 500 °C). Using impedance spectroscopy, the grain boundary resistivity was probed as a function of film thickness. The resistivity of the grain boundaries near the film-substrate interface and film surface (within 4 nm of each) was almost entirely eliminated. This minimization of grain boundary resistivity is attributed to Mg(2+) diffusion from the MgO substrate into the YSZ grain boundaries, which is supported by time of flight secondary ion mass spectroscopy measurements. We suggest grain boundary "design" as an attractive method to obtain highly conductive solid electrolyte thin films. PMID:27030391

  17. Influence of anisotropic grain boundary properties on the evolution of grain boundary character distribution during grain growth—a 2D level set study

    NASA Astrophysics Data System (ADS)

    Hallberg, Håkan

    2014-12-01

    The present study elaborates on a 2D level set model of polycrystal microstructures that was recently established by adding the influence of anisotropic grain boundary energy and mobility on microstructure evolution. The new model is used to trace the evolution of grain boundary character distribution during grain growth. The employed level set formulation conveniently allows the grain boundary characteristics to be quantified in terms of coincidence site lattice (CSL) type per unit of grain boundary length, providing a measure of the distribution of such boundaries. In the model, both the mobility and energy of the grain boundaries are allowed to vary with misorientation. In addition, the influence of initial polycrystal texture is studied by comparing results obtained from a polycrystal with random initial texture against results from a polycrystal that initially has a cube texture. It is shown that the proposed level set formulation can readily incorporate anisotropic grain boundary properties and the simulation results further show that anisotropic grain boundary properties only have a minor influence on the evolution of CSL boundary distribution during grain growth. As anisotropic boundary properties are considered, the most prominent changes in the CSL distributions are an increase of general low-angle Σ1 boundaries as well as a more stable presence of Σ3 boundaries. The observations also hold for the case of an initially cube-textured polycrystal. The presence of this kind of texture has little influence over the evolution of the CSL distribution. Taking into consideration the anisotropy of grain boundary properties, grain growth alone does not seem to be sufficient to promote any significantly increased overall presence of CSL boundaries.

  18. Grain boundaries. Progress report, February 15, 1991--October 15, 1991

    SciTech Connect

    Balluffi, R.W.; Bristowe, P.D.

    1991-12-31

    The present document is a progress report describing the work accomplished to date during the second year of our four-year grant (February 15, 1990--February 14, 1994) to study grain boundaries. The research was focused on the following three major efforts: Study of the atomic structure of grain boundaries by means of x-ray diffraction, transmission electron microscopy and computer modeling; study of short-circuit diffusion along grain boundaries; and development of a Thin-film Deposition/Bonding Apparatus for the manufacture of high purity bicrystals.

  19. Kapitza Resistance of the Grain Boundaries in Ceria

    SciTech Connect

    David Bai; Jian Gan; Aleksandr Chernatynskiy

    2014-06-01

    Thermal conductivity is one of the key performance metrics of the nuclear fuels. In electrical insulators, such as most ubiquitous nuclear fuel – UO2, thermal transport is due to phonons, or lattice waves. Their propagation is impeded by any lattice defect, such as impurities or vacancies, as well as larger microstructural features: grain boundaries, dislocations and pores/bubbles. Detailed description of the phonons interactions with these features is still lacking. In this work, we elucidate the dependence of the grain boundary thermal resistance, also known as a Kapitza resistance, on the type and misorientation angle of the grain boundary in model system of CeO2.

  20. Strain heterogeneity and damage nucleation at grain boundaries during monotonic deformation in commercial purity titanium.

    SciTech Connect

    Bieler, T. R.; Crimp, M. A.; Yang, Y.; Wang, L.; Eisenlohr, P.; Mason, D. E.; Liu, W.; Ice, G. E.; Michigan State Univ.; Air Force Office of Scientific Research

    2009-01-01

    Heterogeneous strain was analyzed in polycrystalline, commercial-purity titanium using many experimental techniques that provide information about microstructure, dislocation arrangement, grain orientation, orientation gradients, surface topography, and local strain gradients. The recrystallized microstructure with 50-200 {micro}m grains was extensively characterized before and after deformation using 4-point bending to strains between 2% and 15%. Extremely heterogeneous deformation occurred along some grain boundaries, leading to orientation gradients exceeding 10{sup o} over 10-20 {micro}m. Patches of highly characterized micro-structure were modeled using crystal plasticity finite element (CPFE) analysis to simulate the deformation to evaluate the ability of the CPFE model to capture local deformation processes. Damage nucleation events were identified that are associated with twin interactions with grain boundaries. Progress toward identifying fracture initiation criteria based upon slip and twin interactions with grain boundaries is illustrated with related CPFE simulations of deformation in a TiAl alloy.

  1. Strain Heterogeneity and Damage Nucleation at Grain Boundaries during Monotonic Deformation in Commercial Purity Titanium

    SciTech Connect

    Bieler, T. R.; Crimp, M. A.; Yang, Y.; Eisenlohr, P.; Mason, D. E.; Liu, W.; Ice, Gene E

    2009-01-01

    Heteroeneous strain was analyzed in polycrystalline, commercial-purity titanium using many experimental techniques that provide information about microstructure, dislocation arrangement, grain orientation, orientation gradients, surface topography, and local strain gradients. The recrystallized microstructure with 50-200 ?m grains was extensively characterized before and after deformation using 4-point bending to strains between 2% and 15%. Extremely heterogeneous deformation occurred along some grain boundaries, leading to orientation gradients exceeding 10{sup o} over 10-20 {micro}m. Patches of highly characterized microstructure were modeled using crystal plasticity finite element (CPFE) analysis to simulate the deformation to evaluate the ability of the CPFE model to capture local deformation processes. Damage nucleation events were identified that are associated with twin interactions with grain boundaries. Progress toward identifying fracture initiation criteria based upon slip and twin interactions with grain boundaries is illustrated with related CPFE simulations of deformation in a TiAl alloy.

  2. Aluminum grain boundary decohesion by dense sodium segregation

    NASA Astrophysics Data System (ADS)

    Zhang, Shengjun; Kontsevoi, Oleg Y.; Freeman, Arthur J.; Olson, Gregory B.

    2012-06-01

    Despite numerous investigations, grain boundary (GB) embrittlement of metallic structural materials is a poorly understood fundamental phenomenon in materials science. One of the well-known examples is that minute traces of sodium induce an embrittlement in aluminum alloys that results in drastic failure and limits their applications. From first-principles density function theory calculations, we found that sodium atoms densely segregate and neighbor into the ∑5(012)[100] GB in aluminum with large segregation energies and that the GB strength drops to only one fifth of the strength of the clean Al GB. Gradual sodium segregation leads to not only a large GB expansion but also to the replacement of stronger Al-Al metallic bonds with the weaker Al-Na mixed ionic-metallic bonds and Na-Na metallic bonds. This result in a drastic GB decohesion that reduces the GB tensile strength dramatically until it approaches the strength of bulk sodium. Dense segregation of sodium forms a Na film along the GB and opens an easy channel for oxidation and corrosion along the GB, which further accelerates the intergranular embrittlement.

  3. Magnetization due to localized states on graphene grain boundary

    PubMed Central

    Dutta, Sudipta; Wakabayashi, Katsunori

    2015-01-01

    Magnetism in graphene has been found to originate from various defects, e.g., vacancy, edge formation, add-atoms etc. Here, we discuss about an alternate route of achieving magnetism in graphene via grain boundary. During chemical vapor deposition of graphene, several graphene nucleation centers grow independently and face themselves with unusual bonding environment, giving rise to the formation of grain boundaries. We investigate the origin of magnetism in such grain boundaries within first-principles calculations, by letting two nucleation centers interact with each other at their interface. We observe formation of unprecedented point defect, consisting of fused three-membered and larger carbon rings, which induces net magnetization to graphene quantum dots. In case of periodic lattices, the appearance of array of point defects leads to the formation of magnetic grain boundaries. The net magnetization on these defects arises due to the deviation from bipartite characteristics of pristine graphene. We observe magnetic grain boundary induced dispersion less flat bands near Fermi energy, showing higher localization of electrons. These flat bands can be accessed via small doping, leading to enhanced magnetism. Moreover, the grain boundaries can induce asymmetric spin conduction behavior along the cross boundary direction. These properties can be exploited for sensor and spin-filtering applications. PMID:26145161

  4. Grain boundary motion and grain rotation in aluminum bicrystals: recent experiments and simulations

    NASA Astrophysics Data System (ADS)

    Molodov, D. A.; Barrales-Mora, L. A.; Brandenburg, J.-E.

    2015-08-01

    The results of experimental and computational efforts over recent years to study the motion of geometrically different grain boundaries and grain rotation under various driving forces are briefly reviewed. Novel in-situ measuring techniques based on orientation contrast imaging and applied simulation techniques are described. The experimental results obtained on specially grown aluminum bicrystals are presented and discussed. Particularly, the faceting and migration behavior of low angle grain boundaries under the curvature force is addressed. In contrast to the pure tilt boundaries, which remained flat/faceted and immobile during annealing at elevated temperatures, mixed tilt-twist boundaries readily assumed a curved shape and steadily moved under the capillary force. Computational analysis revealed that this behavior is due to the inclinational anisotropy of grain boundary energy, which in turn depends on boundary geometry. The shape evolution and shrinkage kinetics of cylindrical grains with different tilt and mixed boundaries were studied by molecular dynamics simulations. The mobility of low angle <100> boundaries with misorientation angles higher than 10°, obtained by both the experiments and simulations, was found not to differ from that of the high angle boundaries, but decreases essentially with further decrease of misorientation. The shape evolution of the embedded grains in simulations was found to relate directly to results of the energy computations. Further simulation results revealed that the shrinkage of grains with pure tilt boundaries is accompanied by grain rotation. In contrast, grains with the tilt-twist boundaries composed of dislocations with the mixed edge-screw character do not rotate during their shrinkage. Stress driven boundary migration in aluminium bicrystals was observed to be coupled to a tangential translation of the grains. The activation enthalpy of high angle boundary migration was found to vary non-monotonically with

  5. Coincidence grain boundary and role of primary recrystallized grain growth on secondary recrystallization texture evolution in Fe-3%Si alloy

    SciTech Connect

    Yoshitomi, Y.; Takahashi, N. . Yawata R D Lab.); Ushigami, Y.; Harase, J.; Nakayama, T.; Masui, H. . Steel Research Lab.)

    1994-08-01

    Secondary recrystallization behavior in the presence of AlN in Fe-3%Si alloy was investigated with special reference to the influence of primary recrystallized grain growth on secondary recrystallization texture. The more dominant grain growth was marked by the evolution of [110]<001> secondary recrystallized grains in the higher temperature range. In the case of smaller primary recrystallized grains, the [110]<227> secondary recrystallized grains were mainly evolved on annealing at the lower temperature range. The frequency of [Sigma]9 coincidence boundaries in relation to the [110]<001> texture component was higher than that of [Sigma]5 coincidence boundaries in relation to [110]<227> component. The mechanism of these evolutions of secondary recrystallization texture can be explained by the assumption that the [Sigma]5 coincidence boundaries are more mobile than the [Sigma]9 coincidence boundaries in the lower temperature range. The primary recrystallized grain growth is considered to have a role in determining what should be the secondary recrystallization temperature.

  6. Atomic structure of [110] tilt grain boundaries in FCC materials

    SciTech Connect

    Merkle, K.L.; Thompson, L.J.

    1997-04-01

    High-resolution electron microscopy (HREM) has been used to study the atomic-scale structure and localized relaxations at grain boundaries (GBs) in Au, Al, and MgO. The [110] tilt GBs play an important role in polycrystalline fcc metals since among all of the possible GB geometries this series of misorientations as a whole contains the lowest energies, including among others the two lowest energy GBs, the (111) and (113) twins. Therefore, studies of the atomic-scale structure of [110] tilt GBs in fcc metals and systematic investigations of their dependence on misorientation and GB plane is of considerable importance to materials science. [110] tilt GBs in ceramic oxides of the fcc structure are also of considerable interest, since in this misorientation range polar GBs exist, i.e. GBs in which crystallographic planes that are made up of complete layers of cations or anions can join to form a GB.

  7. Reducing Grain-Boundary Resistivity of Copper Nanowires by Doping

    NASA Astrophysics Data System (ADS)

    César, Mathieu; Gall, Daniel; Guo, Hong

    2016-05-01

    The resistance of doped single grain boundaries (GBs) in copper is calculated from first principles and systematically compared to its pure single GB equivalent. As a first step, a state-of-the-art ab initio method is used to calculate the resistivity of doped bulk copper for 16 doping elements at concentration 1 at. %. Results are in qualitatively excellent and quantitatively reasonable agreement with the corresponding experimental data, and allow us to determine Ag, Zn, Mg, Pd, Al, and In as best candidates for GB doping. These atoms have a minimal impact on the bulk resistivity, while they also conform to a set of established criteria for alloying with copper. Then, the specific resistivity of six twin GBs is determined for these elements over a wide spectrum of doping concentrations for the submonolayer and the monolayer GB complexions. Reduced resistivity is observed for Zn, Mg, Al, In, and other elements in two high-Σ GBs, and is qualitatively related to the segregation enthalpy as well as to a low number of empty states around the Fermi energy in the boundary plane region of the GB. The results indicate the possibility for a reduced net resistivity in copper interconnects by GB doping.

  8. Superplastic Constitutive Equation Including Percentage of High-Angle Grain Boundaries as a Microstructural Parameter

    NASA Astrophysics Data System (ADS)

    Wang, K.; Liu, F. C.; Xue, P.; Wang, D.; Xiao, B. L.; Ma, Z. Y.

    2016-01-01

    Fifteen Al-Mg-Sc samples with subgrain/grain sizes in the range of 1.8 to 4.9 μm were prepared through the processing methods of friction stir processing (FSP), equal-channel-angular pressing (ECAP), rolling, annealing, and combinations of the above. The percentages of high-angle grain boundaries (HAGBs) of these fine-grained alloys were distributed from 39 to 97 pct. The samples processed through FSP had a higher percentage of HAGBs compared to other samples. Superplasticity was achieved in all fifteen samples, but the FSP samples exhibited better superplasticity than other samples because their fine equiaxed grains, which were mostly surrounded by HAGBs, were conducive to the occurrence of grain boundary sliding (GBS) during superplastic deformation. The dominant deformation mechanism was the same for all fifteen samples, i.e., GBS controlled by grain boundary diffusion. However, the subgrains were the GBS units for the rolled or ECAP samples, which contained high percentages of unrecrystallized grains, whereas the fine grains were the GBS units for the FSP samples. Superplastic data analysis revealed that the dimensionless A in the classical constitutive equation for superplasticity of fine-grained Al alloys was not a constant, but increased with an increase in the percentage of HAGBs, demonstrating that the enhanced superplastic deformation kinetics can be ascribed to the high percentage of HAGBs. A modified superplastic constitutive equation with the percentage of HAGBs as a new microstructural parameter was established.

  9. Influence of Alloying upon Grain-Boundary Creep

    NASA Technical Reports Server (NTRS)

    Rhines, F N; Bond, W E; Kissel, M A

    1957-01-01

    Grain-boundary displacement, occurring in bicrystals during creep at elevated temperature (350 degrees c), has been measured as a function of the copper content (0.1 to 3 percent) in a series of aluminum-rich aluminum-copper solid-solution alloys. The minimums in stress and temperature, below which grain-boundary motion does not occur, increase regularly with the copper content as would be expected if recovery is necessary for movement. Otherwise, the effects, if any, of the copper solute upon grain-boundary displacement and its rate are too small for identification by the experimental technique employed. It was shown, additionally, that grain-boundary displacement appears regular and proceeds at a constant rate if observed parallel to the stress axis, whereas the motion is seen to occur in a sequence of surges and the rate to diminish with time if the observations are made perpendicular to the stress axis.

  10. Surface profilometer for examining grain-boundary grooves

    NASA Technical Reports Server (NTRS)

    Jech, R. E.; Ready, D. W.

    1969-01-01

    Surface profilometer, consisting primarily of commercially available components, measures surface topographical features accurately and precisely. It shows improvement over the interferometric technique in measurement of grain-boundary grooves formed during annealing on nickel-oxide bicrystals.

  11. Fission gas bubble percolation on crystallographically consistent grain boundary networks

    NASA Astrophysics Data System (ADS)

    Sabogal-Suárez, Daniel; David Alzate-Cardona, Juan; Restrepo-Parra, Elisabeth

    2016-07-01

    Fission gas release in nuclear fuels can be modeled in the framework of percolation theory, where each grain boundary is classified as open or closed to the release of the fission gas. In the present work, two-dimensional grain boundary networks were assembled both at random and in a crystallographically consistent manner resembling a general textured microstructure. In the crystallographically consistent networks, grain boundaries were classified according to its misorientation. The percolation behavior of the grain boundary networks was evaluated as a function of radial cracks and radial thermal gradients in the fuel pellet. Percolation thresholds tend to shift to the left with increasing length and number of cracks, especially in the presence of thermal gradients. In general, the topology and percolation behavior of the crystallographically consistent networks differs from those of the random network.

  12. Application of Electron Backscattered Diffraction (EBSD) and Atomic Force Microscopy (AFM) to Determine Texture, Microtexture, and Grain Boundary Energies in Ceramics

    SciTech Connect

    Glass, S.J.; Rohrer, G.S.; Saylor, D.M.; Vedula, V.R.

    1999-05-19

    Crystallographic orientations in alumina (Al203) and magnesium aluminate spinel (MgAl204) were obtained using electron backscattered diffraction (EBSD) patterns. The texture and mesotexture (grain boundary misorientations) were random and no special boundaries were observed. The relative grain boundary energies were determined by thermal groove geometries using atomic force microscopy (AFM) to identify relationships between the grain boundary energies and misorientations.

  13. Grain boundary characterization in an X750 alloy

    SciTech Connect

    Kevin Fisher; Sebastien Teysseyre; Emmanuelle Marquis

    2012-11-01

    Grain boundary chemistry in an X750 Ni alloy was analyzed by atom probe tomography in an effort to clarify the possible roles of elemental segregation and carbide presence on the stress corrosion cracking behavior of Ni alloys. Two types of cracks are observed: straight cracks along twin boundaries and wavy cracks at general boundaries. It was found that carbides (M23C6 and TiC) are present at both twin and general boundaries, with comparable B and P segregation for all types of grain boundaries. Twin boundaries intercept ?’ precipitates while the general boundaries wave around the ?’ and carbide precipitates. Near a crack tip, oxidation takes place on the periphery of carbide precipitate.

  14. Atomic-scale structure of grain boundaries: Correlations to grain boundary properties

    SciTech Connect

    Merkle, K.L.; Buckett, M.I.; Gao, Y.; Rozeveld, S.J.; Vuchic, B.L.; Wolf, D.

    1994-01-01

    It is generally believed that many properties of solid interfaces are ultimately determined by their structure and composition at the atomic level. We report here on work in two areas of grain boundary (GB) research in which structure-property correlations have been investigated recently. HREM observations in connection with computer modeling of GBs in fcc metals have given considerable insight into correlations between GB energy and atomic-scale GB structure. Efforts to understand and possibly control the supercurrent transport behavior across GBs in high-temperature superconductors require the combination of microstructure characterizations with investigations of electric transport properties. In both areas considerable progress is being made and has already lead to important insights concerning interfacial properties.

  15. Defect annihilation at grain boundaries in alpha-Fe

    PubMed Central

    Di Chen; Wang, Jing; Chen, Tianyi; Shao, Lin

    2013-01-01

    Understanding radiation responses of Fe-based metals is essential to develop radiation tolerant steels for longer and safer life cycles in harsh reactor environments. Nanograined metals have been explored as self-healing materials due to point-defect recombination at grain boundaries. The fundamental defect-boundary interactions, however, are not yet well understood. We discover that the interactions are always mediated by formation and annealing of chain-like defects, which consist of alternately positioned interstitials and vacancies. These chain-like defects are closely correlated to the patterns of defect formation energy minima on the grain boundary, which depend on specific boundary configurations. Through chain-like defects, a point defect effectively translates large distances, to annihilate with its opposite, thus grain boundaries act as highly efficient defect sinks that cannot saturate under extreme radiation conditions. PMID:23519086

  16. Defect annihilation at grain boundaries in alpha-Fe.

    PubMed

    Chen, Di; Wang, Jing; Chen, Tianyi; Shao, Lin

    2013-01-01

    Understanding radiation responses of Fe-based metals is essential to develop radiation tolerant steels for longer and safer life cycles in harsh reactor environments. Nanograined metals have been explored as self-healing materials due to point-defect recombination at grain boundaries. The fundamental defect-boundary interactions, however, are not yet well understood. We discover that the interactions are always mediated by formation and annealing of chain-like defects, which consist of alternately positioned interstitials and vacancies. These chain-like defects are closely correlated to the patterns of defect formation energy minima on the grain boundary, which depend on specific boundary configurations. Through chain-like defects, a point defect effectively translates large distances, to annihilate with its opposite, thus grain boundaries act as highly efficient defect sinks that cannot saturate under extreme radiation conditions. PMID:23519086

  17. Influence of point defects on grain boundary motion.

    SciTech Connect

    Foiles, Stephen Martin

    2010-09-01

    This work addresses the influence of point defects, in particular vacancies, on the motion of grain boundaries. If there is a non-equilibrium concentration of point defects in the vicinity of an interface, such as due to displacement cascades in a radiation environment, motion of the interface to sweep up the defects will lower the energy and provide a driving force for interface motion. Molecular dynamics simulations are employed to examine the process for the case of excess vacancy concentrations in the vicinity of two grain boundaries. It is observed that the efficacy of the presence of the point defects in inducing boundary motion depends on the balance of the mobility of the defects with the mobility of the interfaces. In addition, the extent to which grain boundaries are ideal sinks for vacancies is evaluated by considering the energy of boundaries before and after vacancy absorption.

  18. Frictional sliding at a compressed polycrystalline 50 nm grain size Al-Al interface

    NASA Astrophysics Data System (ADS)

    Hammerberg, J. E.; Ravelo, R. J.; Germann, T. C.

    2015-03-01

    We present the results of large-scale NEMD simulations for a polycrystalline Al-Al interface sliding at a relative velocity of 60 m/s and a pressure of 15 GPa with a boundary temperature of 300K. The sample consisted of annealed grains, 125 grains on either side of the initial sliding interface, with dimensions of 2x(236) nm in the normal direction and 236 nm in the periodic sliding and transverse directions. Simulation times were of order 20 ns and the sample had 1.8B atoms interacting with an Al-EAM potential. The initial grain structure evolves to a complex dynamic steady state grain morphology that is very different from the initial grain structure and is characterized by large plastic strains and strain rates in a deformation region of thickness 150 nm at the interface in the normal direction. The steady state shows a sequence of grain growth and refinement and a highly strained graded microstructure. This behavior is similar to that seen in simulations for 13 and 20 nm grains and a mesoscale model that takes into account the large plastic strains and strain rates, and the size of the deformation region is able to reproduce the values of the frictional force per unit area. This work was performed under the auspices of the U.S. Dept. of Energy under Contract DE-AC52-06NA25396. The support of the LANL ASC-PEM program is gratefully acknowledged.

  19. Discovering the Role of Grain Boundary Complexions in Materials

    SciTech Connect

    Harmer, Martin P.

    2015-03-19

    Grain boundaries are inherently an area of disorder in polycrystalline materials which define the transport and various other material properties. The relationship between the interfacial chemistry, structure and the material properties is not well understood. Among the various taxonomies for grain boundaries, Grain Boundary Complexion is a relatively new conceptual scheme that relates the structure and kinetic properties of grain boundaries. In this classification scheme, grain boundaries are considered to be distinct three dimensional (the thickness being considerably smaller as compared to the other two dimensions but nonetheless discernible) equilibrium thermodynamic phases abutted between two crystalline phases. The stability and structure of these interfacial phases are dictated by various thermodynamic variables such as temperature, stress (pressure), interfacial chemistry (chemical potential) and most importantly by the energies of the adjoining crystal surfaces. These phases are only stable within the constraint of the adjoining grains. Although these interfacial phases are not stable in bulk form, they can transform from one complexion to another as a function of various thermodynamic variables analogous to the behavior of bulk phases. Examples of different complexions have been reported in various publications. However, a systematic investigation exploring the existence of grain boundary complexions in material systems other than alumina remains to be done. Although the role of interfacial chemistry on grain boundary complexions in alumina has been addressed, a clear understanding of the underlying thermodynamics governing complexion formation is lacking. Finally, the effects of grain boundary complexions in bulk material properties are widely unknown. Factors above urge a thorough exploration of grain boundary complexions in a range of different materials systems The purpose of the current program is to verify the existence of grain boundary complexion

  20. The effects of grain size and grain boundary characteristics on the thermal conductivity of nanocrystalline diamond

    NASA Astrophysics Data System (ADS)

    Spiteri, David; Anaya, Julian; Kuball, Martin

    2016-02-01

    Molecular dynamics simulation was used to study the effects of each grain dimension and of grain boundary characteristics on the inter-grain thermal boundary resistance (TBR) and intragrain thermal conductivity of nanocrystalline diamond. The effect of the grain boundaries perpendicular to the heat flow was studied using a multiple slab configuration, which greatly reduced the artifacts associated with the heat source/sink. The TBR between the slabs was found to be more sensitive to the atomic arrangement at the boundary than to the tilt angle between the slabs. When the atomic arrangement at the interface was altered from the minimum energy configuration, the TBR increased by a factor of three, suggesting that a sub-optimal interface quality between the grains could play a large role in reducing the thermal conductivity of nanocrystalline diamond. The thermal conductivity between the boundaries was found to be similar to the bulk value, even when the boundaries were only 25 nm apart. The effect of grain boundaries parallel to the heat flow was found to have a large dependence on the microstructural details. Parallel boundaries which were 2 nm apart reduced the thermal conductivity of defect-free diamond by between one third and a factor of ten.

  1. Analysis of Grain Boundary Character in a Fine-Grained Nickel-Based Superalloy 718

    NASA Astrophysics Data System (ADS)

    Araujo, L. S.; dos Santos, D. S.; Godet, S.; Dille, J.; Pinto, A. L.; de Almeida, L. H.

    2014-11-01

    In the current work, sheets of superalloy 718 were processed via thermomechanical route by hot and cold rolling, followed by annealing below the δ phase solvus temperature and precipitation hardening to optimum strength. Grain boundary character distribution throughout the processing was mapped via EBSD and its evolution discussed. The results show that it is possible to process the alloy to a fine grain size obtaining concomitantly a considerably high proportion of special boundaries Σ3, Σ9, and Σ27. The precipitation of δ phase presented a strong grain refining role, without significantly impairing the twinning mechanism and, consequently, the Σ3, Σ9, and Σ27 boundary formations.

  2. A diffuse interface model of grain boundary faceting

    NASA Astrophysics Data System (ADS)

    Abdeljawad, Fadi; Medlin, Douglas; Zimmerman, Jonathan; Hattar, Khalid; Foiles, Stephen

    Incorporating anisotropy into thermodynamic treatments of interfaces dates back to over a century ago. For a given orientation of two abutting grains in a pure metal, depressions in the grain boundary (GB) energy may exist as a function of GB inclination, defined by the plane normal. Therefore, an initially flat GB may facet resulting in a hill-and-valley structure. Herein, we present a diffuse interface model of GB faceting that is capable of capturing anisotropic GB energies and mobilities, and accounting for the excess energy due to facet junctions and their non-local interactions. The hallmark of our approach is the ability to independently examine the role of each of the interface properties on the faceting behavior. As a demonstration, we consider the Σ 5 < 001 > tilt GB in iron, where faceting along the { 310 } and { 210 } planes was experimentally observed. Linear stability analysis and numerical examples highlight the role of junction energy and associated non-local interactions on the resulting facet length scales. On the whole, our modeling approach provides a general framework to examine the spatio-temporal evolution of highly anisotropic GBs in polycrystalline metals. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  3. Relationship between grain/interphase boundary energies and phase diagrams

    NASA Astrophysics Data System (ADS)

    Hiraga, T.; Matsuzaki, T.; Tsurekawa, S.; Watanabe, T.; Kohlstedt, D. L.

    2004-12-01

    We have examined the relationship between the type of phase diagram and relative grain boundary to interphase boundary energy in order to answer a long-term unsolved question: Why do crystals prefer different neighbors? For minerals as well as metals and ceramics, dihedral angles formed at triple grain junctions involving two different crystalline phases (A and B) are commonly <120° . Based on the interface tension balance equation 2cos(θ /2) = γ gb/γ int (Eq. 1) -- where \\theta is dihedral angle and γ is either grain or interphase boundary energy -- a value of θ <120° indicates that the interphase boundary energy is lower than of the grain boundary energy. Grain boundary energies of metals correlate linearly with latent heat of fusion and/or melting temperature. Systems composed of two crystalline phases often have a eutectic point at a lower temperature than the melting points of pure phases; accordingly, the latent heat of fusion is lower for the two-phase system than for the individual component phases. Therefore, we predict that the interphase boundary energy is lower than that of the grain boundaries in the case of a eutectic system; however, the opposite holds for monotectic systems. We examined grain boundary versus phase boundary energies for binary systems in which one phase is Ag and the other is Fe, Co, Ni, Cu, Ge, or Si. The systems formed from Ag and any of the former three elements are monotectics, while the systems composed of Ag and any of the latter three elements are eutectics. To obtain binary polycrystalline materials, we sintered the powders of 5-10 μ m of Ag plus either Fe, Co, Ni or Cu at vacuum conditions. We also made amorphous ribbons of Ag-Si and Ag-Ge by the rapid rolling technique, which we then annealed for 10-15 h to cause crystallization and grain growth. After surface etching, we measured dihedral angles with a field emission SEM. Also, we used dihedral angle data for synthetic and natural mineral assemblages of quartz

  4. On the creep constrained diffusive cavitation of grain boundary facets

    NASA Astrophysics Data System (ADS)

    Tvergaard, Viggo

    CREEP rupture in a polycrystalline metal at a high temperature, by cavity growth on a number of grain boundary facets, is studied numerically. An axisymmetric model problem is analysed, in which a cavitating facet is represented as disk-shaped, and the model dimensions are taken to represent spacings between neighbouring cavitating facets. For the grains both power law creep and elastic deformations are taken into account, and the description of cavity growth is based on an approximate expression that incorporates the coupled influence of grain boundary diffusion and power law creep. The cases considered include creep-constrained cavity growth at low stresses, where the voids link up to form grain boundary cracks at relatively small overall strains, as well as the power law creep dominated behaviour at higher stress levels, where rupture occurs at large overall strains. The numerical results are compared with results based on various simplified analyses.

  5. Distributions of Grain Boundary Normals in the Laboratory Reference Frame

    NASA Astrophysics Data System (ADS)

    Glowinski, Krzysztof; Rohrer, Gregory S.

    2016-06-01

    Distributions of grain boundary normals with their components expressed in the laboratory reference frame are obtained for yttria and austenitic steel based on three-dimensional electron backscatter diffraction data. The distributions exhibit various extrema that are attributed to the inaccuracy of the boundary surface reconstruction and to the discrete nature of the orientation data. We provide interpretation of the distributions with particular emphasis put on indicating the sources of these artifacts. Moreover, we verify the negligible impact of these issues on grain boundary plane and character distributions.

  6. Distributions of Grain Boundary Normals in the Laboratory Reference Frame

    NASA Astrophysics Data System (ADS)

    Glowinski, Krzysztof; Rohrer, Gregory S.

    2016-04-01

    Distributions of grain boundary normals with their components expressed in the laboratory reference frame are obtained for yttria and austenitic steel based on three-dimensional electron backscatter diffraction data. The distributions exhibit various extrema that are attributed to the inaccuracy of the boundary surface reconstruction and to the discrete nature of the orientation data. We provide interpretation of the distributions with particular emphasis put on indicating the sources of these artifacts. Moreover, we verify the negligible impact of these issues on grain boundary plane and character distributions.

  7. 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.

  8. Grain boundary energy in 5 degrees of freedom space

    2012-09-21

    GB5DOF is a program written in MatLab for computing excess energy of an arbitrary grain boundary defined by its 5 geometrical degrees of freedom. The program is written in the form of a single self-contained function callable from within commercially available MatLab software package. The function takes a geometric description of the boundary and material identity as input parameters and returns the predicted boundary energy.

  9. Control and characterization of individual grains and grain boundaries in graphene grown by chemical vapour deposition

    NASA Astrophysics Data System (ADS)

    Yu, Qingkai; Jauregui, Luis A.; Wu, Wei; Colby, Robert; Tian, Jifa; Su, Zhihua; Cao, Helin; Liu, Zhihong; Pandey, Deepak; Wei, Dongguang; Chung, Ting Fung; Peng, Peng; Guisinger, Nathan P.; Stach, Eric A.; Bao, Jiming; Pei, Shin-Shem; Chen, Yong P.

    2011-06-01

    The strong interest in graphene has motivated the scalable production of high-quality graphene and graphene devices. As the large-scale graphene films synthesized so far are typically polycrystalline, it is important to characterize and control grain boundaries, generally believed to degrade graphene quality. Here we study single-crystal graphene grains synthesized by ambient chemical vapour deposition on polycrystalline Cu, and show how individual boundaries between coalescing grains affect graphene’s electronic properties. The graphene grains show no definite epitaxial relationship with the Cu substrate, and can cross Cu grain boundaries. The edges of these grains are found to be predominantly parallel to zigzag directions. We show that grain boundaries give a significant Raman ‘D’ peak, impede electrical transport, and induce prominent weak localization indicative of intervalley scattering in graphene. Finally, we demonstrate an approach using pre-patterned growth seeds to control graphene nucleation, opening a route towards scalable fabrication of single-crystal graphene devices without grain boundaries.

  10. A Constitutive Equation for Grain Boundary Sliding: An Experimental Approach

    NASA Astrophysics Data System (ADS)

    Korla, Rajesh; Chokshi, Atul H.

    2014-02-01

    Although grain boundary sliding (GBS) has been recognized as an important process during high-temperature deformation in crystalline materials, there is paucity in experimental data for characterizing a constitutive equation for GBS. High-temperature tensile creep experiments were conducted, together with measurements of GBS at different strains, stresses, grain sizes, and temperatures. Experimental data obtained on a Mg AZ31 alloy demonstrate that, for the first time, dynamic recrystallization during creep does not alter the contribution of GBS to creep during high-temperature deformation. The experimentally observed invariance of the sliding contribution with strain was used together with the creep data for developing a constitutive equation for GBS in a manner similar to the standard creep equation. Using this new approach, it is demonstrated that the stress, grain size, and temperature dependence for creep and GBS are identical. This is rationalized by a model based on GBS controlled by dislocations, within grains or near-grain boundaries.

  11. Thermally driven grain boundary migration and melting in Cu

    NASA Astrophysics Data System (ADS)

    Li, Y. H.; Wang, L.; Li, B.; E, J. C.; Zhao, F. P.; Zhu, J.; Luo, S. N.

    2015-02-01

    With molecular dynamics simulations, we systematically investigate melting of a set of Σ3<110>70.53° tilt grain boundaries (GB) in Cu bicrystals, including coherent twin boundaries (CTBs), 12 asymmetric tilt grain boundaries (ATGBs), and symmetric incoherent twin boundaries (SITBs), in the order of increasing length weight of SITB or GB energy. ATGBs decompose into CTBs and SITBs, which migrate and coalesce as a result of internal stress relaxation. GBs can be superheated or premelted, and GB melting temperature decreases exponentially with increasing SITB weight, owing to the systematics in GB microstructure. GB melting nucleates at disordered CTB-SITB junctions, and grows along SITBs and then into grain interiors, with the solid-liquid interfaces preferentially aligned with {111}.

  12. Grain boundaries and grain size distributions in nanocrystalline diamond films derived from fullerene precursors

    SciTech Connect

    Csencsits, R.; Zuiker, C.D.; Gruen, D.M.; Krauss, A.R.

    1995-12-31

    Film growth from C{sub 60}/Ar mixtures results in very pure diamond. Diamond films grown using C{sub 60} as a carbon source have been shown to be nanocrystalline with average grain sizes of 15 nm and standard deviations of 13 nm. The measured grain size distribution for two separate films, each based on measurements of over 400 grains, were found to be very similar and well approximated by a gamma distribution. Unlike typical CVD grown diamond films, these nanocrystalline films do not exhibit columnar growth. From the measured grain size distributions, it is estimated that 2% of the carbon atoms are located in the grain boundaries. The structure of the carbon in the grain boundaries is not known, but the films survive extended wear tests and hold together when the substrate is removed, indicating that the grains are strongly bound. The grain boundary carbon may give rise to additional features in the Raman spectrum and result in absorption and scattering of light in the films. We also expect that the grain boundary carbon may affect film properties, such as electrical and thermal conductivity.

  13. Carbon on Quartz Grain Boundaries: Continuous Films versus Isolated Plates

    NASA Astrophysics Data System (ADS)

    Price, J. D.; Watson, E. B.; Wark, D. A.

    2003-12-01

    Piston-cylinder experiments on quartzites containing a small amount of carbon were conducted at 1.0-1.4 GPa and 850-1500° C in order to assess the microstructure of graphite along grain boundaries in deep crustal materials. In one series of experiments, polished 3mm diameter single-crystal quartz discs were coated with ˜50 to 150 nm of evaporated carbon or 500 to 1000 nm of alcohol-based carbon paint. Stacks of these were subjected to high P-T conditions for durations ranging from 5 minutes to 10 days. Observations from our earlier experiments suggested that the coatings become discontinuous with time at high temperature. However, more recent observations show that coated disc boundaries contain a dark, interconnected material: those subjected to lower temperatures and shorter durations exhibited continuous films; those run at higher temperatures for longer durations contained thicker, yet still interconnected dendrite and plate structures. In contrast, relatively fine-grained synthetic quartzites produced at similar conditions typically do not contain continuous films. Quartz powder with an initial grain size between 75-150 μ m, coated with 30-50 nm of evaporated carbon, was subjected to 850-1300° C for durations ranging from 1 hour to 6 days. Only very short runs at low temperatures contained irregular boundaries still darkened by a connected film; longer duration and higher temperature quartzites exhibited texturally-equilibrated quartz grains accompanied by isolated small opaque carbon plates located along grain corners, edges, and grain boundaries. Identical features are seen in additional quartzite materials constructed in graphite cylinders using uncoated powdered silica glass or smaller quartz crystals (<22 μ m) taken to 1000° C and 1.4 GPa for 14 days. The results suggest that carbon may remain as a connected surface, at least metastably, on silicate mineral boundaries in the absence of grain boundary movement. With grain growth, carbon diffuses

  14. The separation of grain and grain boundary impedance in thin yttria stabilized zirconia (YSZ) layers

    PubMed Central

    Gerstl, M.; Navickas, E.; Friedbacher, G.; Kubel, F.; Ahrens, M.; Fleig, J.

    2011-01-01

    An improved electrode geometry is proposed to study thin ion conducting films by impedance spectroscopy. It is shown that long, thin, and closely spaced electrodes arranged interdigitally allow a separation of grain and grain boundary effects also in very thin films. This separation is shown to be successful for yttria stabilized zirconia (YSZ) layers thinner than 20 nm. In a series of experiments it is demonstrated that the extracted parameters correspond to the YSZ grain boundary and grain bulk resistances or to grain boundary and substrate capacitances. Results also show that our YSZ films produced by pulsed-laser deposition (PLD) on sapphire substrates exhibit a bulk conductivity which is very close to that of macroscopic YSZ samples.

  15. Atomistic studies of grain boundaries and heterophase interfaces in alloys and compounds. Final report, July 1987-August 1998

    SciTech Connect

    Vitek, Vaclav

    1998-08-01

    The overarching goal of the research supported by this grant was investigation of the structure and properties of interfaces in multicomponent systems by atomistic modeling. Initially, the research was devoted to studies of segregation to grain boundaries in binary disordered alloys. The next step was then studies of the structure and properties of grain boundaries in ordered compounds, specifically Ni3Al and NiAl, and grain boundary segregation in these compounds in the case of off-stoichiometry. Finally, the structure of Nb/sapphire interfaces, in particular the core configurations of the misfit dislocations, was studied.

  16. Pipe and grain boundary diffusion of He in UO2

    DOE PAGESBeta

    Galvin, C. O.T.; Cooper, M. W. D.; Fossati, P. C. M.; Stanek, C. R.; Grimes, R. W.; Andersson, D. A.

    2016-08-18

    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

  17. Pipe and grain boundary diffusion of He in UO2.

    PubMed

    Galvin, C O T; Cooper, M W D; Fossati, P C M; Stanek, C R; Grimes, R W; Andersson, D A

    2016-10-12

    Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion in [Formula: see text]. Calculations were carried out for the {1 0 0}, {1 1 0} and {1 1 1} [Formula: see text] edge dislocations, the screw [Formula: see text] 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. 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. PMID:27537341

  18. The Mechanisms of Grain Boundaries - Slip Transmission, Migration, and Sliding

    SciTech Connect

    Briant, Clyde L.

    2005-03-02

    During the last eight years, we have worked on the general problems associated with grain boundaries in metals with DOE support. This final report summarizes the work that has been performed. At the start of this work, we took a much more atomistic approach to grain boundaries. However, as we performed this research it became clear that such approaches had the drawbacks listed above, and that we were not proceeding toward the more general understanding of grain boundaries that we have hoped to achieve. We then moved toward more macroscopic based experiments that we could use to understand the structure and motion of grain boundaries. From these we were able to begin deducing some of the most important results of this work and to provide information that can be used by others to understand the role of grain boundaries in materials. We thus present this report in a topical way and provide the experimental and theoretical underpinning that is needed at each point as we go forward.

  19. Carrier mobility of highly transparent conductive Al-doped ZnO polycrystalline films deposited by radio-frequency, direct-current, and radio-frequency-superimposed direct-current magnetron sputtering: Grain boundary effect and scattering in the grain bulk

    NASA Astrophysics Data System (ADS)

    Nomoto, Junichi; Makino, Hisao; Yamamoto, Tetsuya

    2015-01-01

    The effects of using radio-frequency (RF)-superimposed direct-current (DC) magnetron sputtering deposition on the structural, electrical, and optical properties of aluminum-doped ZnO (AZO)-based highly transparent conducting oxide films have been examined. AZO films were deposited on heated non-alkaline glass substrates (200 °C) using ZnO:Al2O3 (2 wt. % Al2O3) ceramic oxide targets with the total power varied from 150 to 300 W, and at various RF to DC power ratios, AZO films deposited by a mixed approach with the RF to the total power ratio of 0.14 showed the lowest resistivity of 2.47 × 10-4 Ω cm with the highest carrier concentration of 6.88 × 1020 cm-3 and the highest Hall mobility (μH) of 36.8 cm2/Vs together with the maximum value of an average transmittance in the visible spectral range from 400 to 700 nm. From the analysis of optical data based on the simple Drude model combined with the Tauc-Lorentz model and the results of Hall effect measurements, the optical mobility (μopt) was determined. A comparison of μopt with μH clarified the effects of the mixed approach not only on the reduction of the grain boundary contribution to the carrier transport but also on retaining high carrier mobility of in-grains for the AZO films.

  20. Molecular Dynamics Simulations of Grain Boundary and Bulk Diffusion in Metals.

    NASA Astrophysics Data System (ADS)

    Plimpton, Steven James

    Diffusion is a microscopic mass transport mechanism that underlies many important macroscopic phenomena affecting the structural, electrical, and mechanical properties of metals. This thesis presents results from atomistic simulation studies of diffusion both in bulk and in the fast diffusion paths known as grain boundaries. Using the principles of molecular dynamics single boundaries are studied and their structure and dynamic properties characterized. In particular, tilt boundary bicrystal and bulk models of fcc Al and bcc alpha-Fe are simulated. Diffusion coefficients and activation energies for atomic motion are calculated for both models and compared to experimental data. The influence of the interatomic pair potential on the diffusion is studied in detail. A universal relation between the melting temperature that a pair potential induces in a simulated bulk model and the potential energy barrier height for atomic hopping is derived and used to correlate results for a wide variety of pair potentials. Using these techniques grain boundary and bulk diffusion coefficients for any fcc material can be estimated from simple static calculations without the need to perform more time-consuming dynamic simulations. The influences of two other factors on grain boundary diffusion are also studied because of the interest of the microelectronics industry in the diffusion related reliability problem known as electromigration. The first factor, known to affect the self diffusion rate of Al, is the presence of Cu impurity atoms in Al tilt boundaries. The bicrystal model for Al is seeded randomly with Cu atoms and a simple hybrid Morse potential used to model the Al-Cu interaction. While some effect due to the Cu is noted, it is concluded that pair potentials are likely an inadequate approximation for the alloy system. The second factor studied is the effect of the boundary orientation angle on the diffusion rate. Symmetric bcc Fe boundaries are relaxed to find optimal

  1. Grain boundary segregation of boron in Inconel 718

    SciTech Connect

    Chen, W.; Chaturvedi, M.C.; Richards, N.L.

    1998-07-01

    The segregation behavior of boron at grain boundaries in two INCONEL 718+ based alloys with different B concentrations was studied. The alloys, one containing 11 ppm of B and the other 43 ppm, were homogenized at 1,200 C for 2 hours followed by water quenching and air cooling. A strong segregation of boron at grain boundaries was observed using secondary ion mass spectrometry after the heat treatment in both the alloys. The segregation was found mainly to be of nonequilibrium type. The homogenized samples were also annealed at 1050 C for various lengths of time. During annealing, boride particles were observed to first form at grain boundaries and then to dissolve on continued annealing at 1050 C. The mechanisms of segregation and desegregation of B are discussed.

  2. Grain boundary segregation of boron in INCONEL 718

    NASA Astrophysics Data System (ADS)

    Chen, W.; Chaturvedi, M. C.; Richards, N. L.; McMahon, G.

    1998-07-01

    The segregation behavior of boron at grain boundaries in two INCONEL 718+ based alloys with different B concentrations was studied. The alloys, one containing 11 ppm of B and the other 43 ppm, were homogenized at 1200 °C for 2 hours followed by water quenching and air cooling. A strong segregation of boron at grain boundaries was observed using secondary ion mass spectrometry after the heat treatment in both the alloys. The segregation was found mainly to be of nonequilibrium type. The homogenized samples were also annealed at 1050 °C for various lengths of time. During annealing, boride particles were observed to first form at grain boundaries and then to dissolve on continued annealing at 1050 °C. The mechanisms of segregation and desegregation of B are discussed.

  3. Step Coalescence by Collective Motion at an Incommensurate Grain Boundary.

    PubMed

    Bowers, M L; Ophus, C; Gautam, A; Lançon, F; Dahmen, U

    2016-03-11

    Using extended time series scanning transmission electron microscopy, we investigate structural fluctuations at an incommensurate grain boundary in Au. Atomic-resolution imaging reveals the coalescence of two interfacial steps, or disconnections, of different height via coordinated motion of atoms along close-packed directions. Numerical simulations uncover a transition pathway that involves constriction and expansion of a characteristic stacking fault often associated with grain boundaries in face-centered cubic materials. It is found that local atomic fluctuations by enhanced point defect diffusion may play a critical role in initiating this transition. Our results offer new insights into the collective motion of atoms underlying the lateral advance of steps that control the migration of faceted grain boundaries. PMID:27015493

  4. Recovering Grain-Boundary Inclination Parameters through Oblique Double Sectioning

    NASA Astrophysics Data System (ADS)

    Homer, E. R.; Adams, B. L.; Wagoner, R. H.

    2007-07-01

    A method for the retrieval of grain-boundary inclination parameters of the grain-boundary character distribution (GBCD) by oblique double sectioning (ODS) is proposed. In this hybrid approach, grain-boundary inclination parameters are directly measured by double sectioning, while a statistically reliable sampling of the microstructure is achieved by oblique sectioning. The solution to the fundamental equations is posed in a manner similar to the recovery of the orientation distributions from sets of incomplete pole figures, using classical Fourier representations of the distribution functions. The ODS is validated by and compared to the L A /S V stereology through simulations and experimental implementation in a sample of 439 stainless steel. Simulations show that the grain-boundary normal distributions recovered by ODS and stereology are comparable, giving errors on the order of 10-2. Experimental implementation of ODS and the L A /S V stereology in alloy 439 stainless steel demonstrate additional practical limitations of the ODS methodology when applied to materials of large or uneven grain size.

  5. Crossover Fields in Grain-Boundary Flux Pinning in Magnesium Diboride Films with Columnar Grains

    NASA Astrophysics Data System (ADS)

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

    We studied temperature and magnetic-field dependence of grain boundary pinning effect in MgB2 films with columnar grains by measuring the angular dependence of the resistivity and the critical current density (Jc). MgB2 films grown by using a hybrid physical chemical vapor deposition method under appropriate conditions exhibit a peculiar columnar growth with their columns oriented along the c axis. The pinning effect by grain boundaries was manifested in the comparable or even higher Jc for magnetic fields (H) parallel to the c axis (H‖c) than that for fields parallel to the ab plane (H‖ab) below certain temperature-dependent crossover fields. The crossover field, Bcr, was around 1.6 T at 5 K and decreased to around 0.9 T at 30 K depending weakly on the sample characters, and Bcr lay well below the upper critical fields in the phase diagram. Above Bcr, Jc for H‖c decreased very rapidly. The vortex spacing at Bcr was closely correlated with the temperature dependence of the penetration depth, indicating that the degree of the vortex-vortex overlap is an important parameter to determine the number of vortices allowed per unit length of grain boundaries. Thus, Bcr was thought to demarcate the accommodation capability of flux lines by the grain boundaries, and a rapid decrease of Jc above Bcr was ascribed to flux motion of the less strongly pinned vortices located away from the grain boundaries.

  6. (Investigations of ultrasonic wave interactions with grain boundaries and grain imperfections)

    SciTech Connect

    Not Available

    1990-01-01

    The main objective of our research is to obtain a better understanding of ultrasonic wave interaction with interfaces in polycrystalline materials. This report discusses two recently developed experimental techniques: scanning acoustic microscope and optical point sensors. As for general wave propagation problems in anisotropic media, four major topics are discussed in separate sections. First, single boundaries between large bicrystals are considered. The reflection and transmission coefficients of such interfaces are calculated for imperfect boundary conditions by using the finite interface stiffness approach. Ultrasonic transmission through multiple-grain structures are investigated by computer simulation based on the statistical evaluation of repeated acoustical wave interactions with individual grain boundaries. The number of grains interacting with the propagating acoustical wave is considered to be high enough to approximate the wave-material interaction as scattering on elastic inhomogeneities. The grain scattering induced attenuation of Rayleigh waves is investigated in polycrystalline materials. 41 refs., 43 figs.

  7. Surface and grain boundary scattering in nanometric Cu thin films: A quantitative analysis including twin boundaries

    SciTech Connect

    Barmak, Katayun; Darbal, Amith; Ganesh, Kameswaran J.; Ferreira, Paulo J.; Rickman, Jeffrey M.; Sun, Tik; Yao, Bo; Warren, Andrew P.; Coffey, Kevin R.

    2014-11-01

    The relative contributions of various defects to the measured resistivity in nanocrystalline Cu were investigated, including a quantitative account of twin-boundary scattering. It has been difficult to quantitatively assess the impact twin boundary scattering has on the classical size effect of electrical resistivity, due to limitations in characterizing twin boundaries in nanocrystalline Cu. In this study, crystal orientation maps of nanocrystalline Cu films were obtained via precession-assisted electron diffraction in the transmission electron microscope. These orientation images were used to characterize grain boundaries and to measure the average grain size of a microstructure, with and without considering twin boundaries. The results of these studies indicate that the contribution from grain-boundary scattering is the dominant factor (as compared to surface scattering) leading to enhanced resistivity. The resistivity data can be well-described by the combined Fuchs–Sondheimer surface scattering model and Mayadas–Shatzkes grain-boundary scattering model using Matthiessen's rule with a surface specularity coefficient of p = 0.48 and a grain-boundary reflection coefficient of R = 0.26.

  8. Nanoscale waviness of low-angle grain boundaries.

    PubMed

    Johnson, Craig L; Hÿtch, Martin J; Buseck, Peter R

    2004-12-28

    Low-angle grain boundaries (LAGBs) are ubiquitous in natural and man-made materials and profoundly affect many of their mechanical, chemical, and electrical properties. The properties of LAGBs are understood in terms of their constituent dislocations that accommodate the small misorientations between grains. Discrete dislocations result in a heterogeneous local structure along the boundary. In this article, we report the lattice rotation across a LAGB in olivine (Mg(1.8)Fe(0.2)SiO(4)) measured at the nanometer scale by using quantitative high-resolution transmission electron microscopy. The analysis reveals a grain boundary that is corrugated. Elastic calculations show that this waviness is independent of the host material and thus a general feature of LAGBs. Based on our observations and analysis, we provide equations for the boundary position, local curvature, and the lattice rotation field for any LAGB. These results provide the basis for a reexamination of grain-boundary properties in materials such as high-temperature superconductors, nanocrystalline materials, and naturally deformed minerals. PMID:15608057

  9. Measurement and analysis of grain boundary grooving by volume diffusion

    NASA Technical Reports Server (NTRS)

    Hardy, S. C.; Mcfadden, G. B.; Coriell, S. R.; Voorhees, P. W.; Sekerka, R. F.

    1991-01-01

    Experimental measurements of isothermal grain boundary grooving by volume diffusion are carried out for Sn bicrystals in the Sn-Pb system near the eutectic temperature. The dimensions of the groove increase with a temporal exponent of 1/3, and measurement of the associated rate constant allows the determination of the product of the liquid diffusion coefficient D and the capillarity length Gamma associated with the interfacial free energy of the crystal-melt interface. The small-slope theory of Mullins is generalized to the entire range of dihedral angles by using a boundary integral formulation of the associated free boundary problem, and excellent agreement with experimental groove shapes is obtained. By using the diffusivity measured by Jordon and Hunt, the present measured values of Gamma are found to agree to within 5 percent with the values obtained from experiments by Gunduz and Hunt on grain boundary grooving in a temperature gradient.

  10. The effect of grain size, microcracking and grain boundary grooving on osteoblast attachment in hydroxyapatite

    NASA Astrophysics Data System (ADS)

    Smith, Ian Orland

    This research examined the effect of particle size, microcracking and grain-boundary grooving in hydroxyapatite (HA) ceramics on osteoblast (OB) attachment, with the overall goal of understanding the role of physical characteristics in optimized scaffolds for bone tissue engineering. Bimodally porous HA scaffolds were fabricated by foaming and sintering either micron-scale or nano-scale HA powder, yielding two sets with average grain diameters of 8.6 +/- 1.9 mum and 588 +/- 55 nm, respectively. OBs were seeded onto these scaffolds and counted at 0.5, 1, 2 and 4 hours for attachment and 1, 3 and 5 days for proliferation using a hemacytometer. Results showed that OB attachment and proliferation was not significantly affected by the change in grain size and may depend more on the bimodal porosity of the implant. However, as our attempt to reduce the error in the hemacytometer counts was not fully successful, a more accurate method of counting the OBs, such as a quantifiable dye, must be used to verify this trend. While microcracks occur as a result of thermal processing of HA, these TEA-induced cracks are not easily controlled. For our studies we used Vickers-induced microcracks to quantify the effect of microcracking on OB attachment in HA. OB attachment was not significantly affected at one hour, but increased at four hours to 61% higher than on non-microcracked control specimens. This increase indicates that microcracking does have an effect on OB attachment and should be studied further, to assess its effect on OB proliferation and differentiation. It is not surprising that microcracks have a positive effect on OB attachment, as this mimics the natural process of bone remodeling. However, they are not likely to occur in nano-grained HA as a result of processing, as its small grain size falls below the known values of critical grain size for microcracking (GCR) in HA. Grain boundary grooving in dense HA is also investigated in this dissertation. OBs were seeded

  11. How dislocations and grain boundaries control wear at the nanoscale

    NASA Astrophysics Data System (ADS)

    Szlufarska, Izabela

    2012-02-01

    Ceramics show outstanding mechanical properties such as high strength and high hardness over a wide range of temperatures and are stable in harsh environments. However, the low fracture toughness of ceramics limits their practical utility for instance as wear-resistance coatings. There have been several reports of improving wear resistance of ceramics by reducing the grain sizes and/or the dimension of the cutting tools to the nanometer regime. Using SiC as a model covalent ceramic, we performed molecular dynamics (MD) simulations of wear for both single crystal and nanocrystalline material. We determined the role of dislocations and grain boundary sliding in improving wear resistance of SiC and we have quantified contributions from these mechanisms to friction and wear. We have discovered instabilities that control sliding of the amorphous-like highly disordered grain boundaries in SiC, in analogy to instabilities and deformation mechanisms that occur in bulk amorphous materials. In this talk we will also present our newly developed analytical model for plowing friction in nanoscale contacts, which model has been validated for both ceramics and metals. In order to isolate the contribution from grain boundary sliding to deformation of nanocrystalline materials, we have performed MD simulations of nanoindentation and uniaxial testing on ultrananocrystalline diamond (UNCD). We have shown that in the absence of dislocation plasticity, hardness and yield strength of nanocrystalline materials scale linearly with the grain boundary shear strength, where the latter property can be controlled by grain boundary doping. Our findings explain the experimental observations that hardness and elastic properties of UNCD decrease with an increasing H content.

  12. Effect of vanadium on the grain boundary carbide nucleation of pearlite in high-carbon steels

    SciTech Connect

    Khalid, F.A.; Edmonds, D.V. . School of Materials)

    1994-05-15

    There has been significant interest in recent years in the addition of microalloying elements, particularly vanadium, to medium- and high-carbon steels with predominantly pearlitic microstructures, since it was recognized that a fine strengthening dispersion of vanadium carbide could be precipitated within the pearlitic ferrite lamellae during the pearlite transformation. Metallographic studies have recently confirmed the apparently anomalous behavior first reported by Zimmerman et al that vanadium promotes a film of ferrite along the prior austenite grain boundaries, even in a steel of nominally eutectoid composition. Moreover, a recent study has shown that vanadium additions can also prevent the formation of a continuous proeutectoid cementite network along prior austenite grain boundaries in steels of normal hypereutectoid carbon concentrations > 0.8 wt%. Although previous work prophesied the initial formation of VC at the austenite grain boundary, no firm evidence in support of this proposal was found. However, the examination of fine structural details in the grain boundary, or microanalysis of these regions, especially after partial transformation, is always difficult in plain carbon steels, because the martensite transformation occurs in the remaining untransformed parent austenite upon cooling to room temperature. Consequently, the aim of the work reported here was to develop a model alloy which would reproduce the grain boundary reactions described above in response to vanadium additions, but remain stable at room temperature with respect to the martensite transformation.

  13. Quantum Hall effect in polycrystalline CVD graphene: grain boundaries impact

    NASA Astrophysics Data System (ADS)

    Ribeiro-Palau, Rebeca; Lafont, Fabien; Schopfer, Felicien; Poirier, Wilfrid; Bouchiat, Vincent; Han, Zhen; Cresti, Alessandro; Cummings, Aron; Roche, Stephan

    2014-03-01

    It was demonstrated by Janssen et al. (New J. Phys. 2011) that graphene could surpass GaAs for quantum Hall resistance standards with an accuracy better than 10-10. Graphene should render possible the realization of a standard operating at T > 4 K and B < 4 T, easing its dissemination towards industry. To materialize this goal scalable graphene with outstanding electronic transport properties is required. We present measurements performed in large area Hall bars made of polycrystalline CVD graphene on Si/SiO2, with a carrier mobility of 0.6 T-1. Even at 20.2 T and 300 mK, the Hall resistance plateaus are insufficiently quantized at ν = +/- 2 and +/- 6 . This is due to a high dissipation manifested by a longitudinal resistance which does not drop to zero. We pointed out unusual power-law temperature dependencies of Rxx and an exponential magnetic field dependence. We do not observe the common thermally activated or VRH behaviors. This can be attributed to the grain boundaries in the sample that short-circuit the edge states, as supported by our numerical simulations. This reveals new and peculiar aspects of the quantum Hall effect in polycrystalline systems. Another unexpected feature is the observation of the ν = 0 and 1 states in such low mobility systems.

  14. A mechanistic study of impurity segregation at silicon grain boundaries

    SciTech Connect

    Käshammer, Peter; Sinno, Talid

    2015-09-07

    The segregation behavior of carbon and oxygen atoms at various silicon grain boundaries was studied using a combination of atomistic simulation and analytical modeling. First, quasi-lattice Grand Canonical Monte Carlo simulations were used to compute segregation isotherms as a function of grain boundary type, impurity atom loading level, and temperature. Next, the atomistic results were employed to regress different analytical segregation models and extract thermodynamic and structural properties. The multilayer Brunauer–Emmett–Teller (BET) isotherm was found to quantitatively capture all the simulation conditions probed in this work, while simpler, single layer models such as the Langmuir-McLean model did not. Some of the BET parameters, namely, the binding free energy of the first adsorption layer and the impurity holding capacity of each layer, were tested for correlation with various measures of grain boundary structure and/or mechanical properties. It was found that certain measures of the atomistic stress distribution correlate strongly with the first-layer binding free energy for substitutional carbon atoms, while common grain boundary identifiers such as sigma value and energy density are not useful in this regard. Preliminary analysis of the more complex case of interstitial oxygen segregation showed that similar measures based on atomistic stress also may be useful here, but more systematic correlative studies are needed to develop a comprehensive picture.

  15. Graphene grain boundary resistivity revealed by scanning tunneling potentiometry

    NASA Astrophysics Data System (ADS)

    Durand, Corentin; Clark, Kendal W.; Zhang, Xiaoguang; Vlassiouk, Ivan V.; Li, An-Ping; Oak Ridge National Lab Team

    2014-03-01

    All large-scale graphene films contain extended topological defects dividing graphene into domains or grains. Here, we study grain boundary (GB) resistivity in CVD graphene on Cu subsequently transferred to a SiO2 substrate. By using a scanning tunneling potentiometry (STP) setup with a cryogenic four-probe STM, the spatial variation of the local electrochemical potential is resolved across individual GBs on a graphene surface in the presence of a current. The 2D distributions of electric field and conductivity were then numerically extracted by solving conduction equations. The derived conductivity of individual grains was compared to that measured with microscopic four-probe STM method to provide a model-independent determination of conductivity map for specific type of defect in graphene. The resistance of a GB is found to change with the width of the disordered transition region between adjacent grains. A quantitative modeling of boundary resistance reveals the increased electron Fermi wave vector within the boundary region, possibly due to boundary induced charge density variation.

  16. A mechanistic study of impurity segregation at silicon grain boundaries

    NASA Astrophysics Data System (ADS)

    Käshammer, Peter; Sinno, Talid

    2015-09-01

    The segregation behavior of carbon and oxygen atoms at various silicon grain boundaries was studied using a combination of atomistic simulation and analytical modeling. First, quasi-lattice Grand Canonical Monte Carlo simulations were used to compute segregation isotherms as a function of grain boundary type, impurity atom loading level, and temperature. Next, the atomistic results were employed to regress different analytical segregation models and extract thermodynamic and structural properties. The multilayer Brunauer-Emmett-Teller (BET) isotherm was found to quantitatively capture all the simulation conditions probed in this work, while simpler, single layer models such as the Langmuir-McLean model did not. Some of the BET parameters, namely, the binding free energy of the first adsorption layer and the impurity holding capacity of each layer, were tested for correlation with various measures of grain boundary structure and/or mechanical properties. It was found that certain measures of the atomistic stress distribution correlate strongly with the first-layer binding free energy for substitutional carbon atoms, while common grain boundary identifiers such as sigma value and energy density are not useful in this regard. Preliminary analysis of the more complex case of interstitial oxygen segregation showed that similar measures based on atomistic stress also may be useful here, but more systematic correlative studies are needed to develop a comprehensive picture.

  17. The Harrison Diffusion Kinetics Regimes in Solute Grain Boundary Diffusion

    SciTech Connect

    Belova, Irina; Fiedler, T; Kulkarni, Nagraj S; Murch, Prof. Graeme

    2012-01-01

    Knowledge of the limits of the principal Harrison kinetics regimes (Type-A, B and C) for grain boundary diffusion is very important for the correct analysis of the depth profiles in a tracer diffusion experiment. These regimes for self-diffusion have been extensively studied in the past by making use of the phenomenological Lattice Monte Carlo (LMC) method with the result that the limits are now well established. The relationship of those self-diffusion limits to the corresponding ones for solute diffusion in the presence of solute segregation to the grain boundaries remains unclear. In the present study, the influence of solute segregation on the limits is investigated with the LMC method for the well-known parallel grain boundary slab model by showing the equivalence of two diffusion models. It is shown which diffusion parameters are useful for identifying the limits of the Harrison kinetics regimes for solute grain boundary diffusion. It is also shown how the measured segregation factor from the diffusion experiment in the Harrison Type-B kinetics regime may differ from the global segregation factor.

  18. The influence of vortex pinning and grain boundary structure on critical currents across grain boundaries in YBa{sub 2}Cu{sub 3}O{sub x}.

    SciTech Connect

    Miller, D. J.

    1998-10-27

    We have used studies of single grain boundaries in YBCO thin films and bulk bicrystals to study the influence of vortex pinning along a grain boundary on dissipation. The critical current density for transport across grain boundaries in thin films is typically more than an order of magnitude larger than that measured for transport across grain boundaries in bulk samples. For low disorientation angles, the difference in critical current density within the grains that form the boundary can contribute to the substantial differences in current density measured across the boundary. However, substantial differences exist in the critical current density across boundaries in thin film compared to bulk bicrystals even in the higher angle regime in which grain boundary dissipation dominates. The differences in critical current density in this regime can be understood on the basis of vortex pinning along the boundary.

  19. Reconstruction of 3d grain boundaries from rock thin sections, using polarised light

    NASA Astrophysics Data System (ADS)

    Markus Hammes, Daniel; Peternell, Mark

    2016-04-01

    Grain boundaries affect the physical and chemical properties of polycrystalline materials significantly by initiating reactions and collecting impurities (Birchenall, 1959), and play an essential role in recrystallization (Doherty et al. 1997). In particular, the shape and crystallographic orientation of grain boundaries reveal the deformation and annealing history of rocks (Kruhl and Peternell 2002, Kuntcheva et al. 2006). However, there is a lack of non-destructive and easy-to-use computer supported methods to determine grain boundary geometries in 3D. The only available instrument using optical light to measure grain boundary angles is still the polarising microscope with attached universal stage; operated manually and time-consuming in use. Here we present a new approach to determine 3d grain boundary orientations from 2D rock thin sections. The data is recorded by using an automatic fabric analyser microscope (Peternell et al., 2010). Due to its unique arrangement of 9 light directions the highest birefringence colour due to each light direction and crystal orientation (retardation) can be determined at each pixel in the field of view. Retardation profiles across grain boundaries enable the calculation of grain boundary angle and direction. The data for all positions separating the grains are combined and further processed. In combination with the lateral position of the grain boundary, acquired using the FAME software (Hammes and Peternell, in review), the data is used to reconstruct a 3d grain boundary model. The processing of data is almost fully automatic by using MATLAB®. Only minor manual input is required. The applicability was demonstrated on quartzite samples, but the method is not solely restricted on quartz grains and other birefringent polycrystalline materials could be used instead. References: Birchenall, C.E., 1959: Physical Metallurgy. McGraw-Hill, New York. Doherty, R.D., Hughes, D.A., Humphreys, F.J., Jonas, J.J., Juul Jensen, D., Kassner, M

  20. Orientation precision of electron backscatter diffraction measurements near grain boundaries.

    PubMed

    Wright, Stuart I; Nowell, Matthew M; de Kloe, René; Chan, Lisa

    2014-06-01

    Electron backscatter diffraction (EBSD) has become a common technique for measuring crystallographic orientations at spatial resolutions on the order of tens of nanometers and at angular resolutions <0.1°. In a recent search of EBSD papers using Google Scholar™, 60% were found to address some aspect of deformation. Generally, deformation manifests itself in EBSD measurements by small local misorientations. An increase in the local misorientation is often observed near grain boundaries in deformed microstructures. This may be indicative of dislocation pile-up at the boundaries but could also be due to a loss of orientation precision in the EBSD measurements. When the electron beam is positioned at or near a grain boundary, the diffraction volume contains the crystal lattices from the two grains separated by the boundary. Thus, the resulting pattern will contain contributions from both lattices. Such mixed patterns can pose some challenge to the EBSD pattern band detection and indexing algorithms. Through analysis of experimental local misorientation data and simulated pattern mixing, this work shows that some of the rise in local misorientation is an artifact due to the mixed patterns at the boundary but that the rise due to physical phenomena is also observed. PMID:24576405

  1. Atomistic studies of grain boundaries in alloys and compounds

    SciTech Connect

    Vitek, V.

    1992-02-01

    In this research project we carry out theoretical, computer modeling, studies of the atomic structure of grain boundaries in binary alloys. Both ordered and disordered alloys are investigated. The goal is to analyze those structural, chemical and electronic features that distinguish alloys from pure metals and are responsible for remarkably different intergranular fracture behavior of alloys when compared with pure metals. The most important phenomenon is, of course, segregation and related structural changes in the boundary region. When studying segregation phenomena copper-bismuth is a very suitable model system since bismuth segregation occurs readily, leads to boundary faceting and thus to remarkable changes in the boundary structure, as well as to a very strong embrittlement. Our recent research concentrated on the investigation of the structure of {Sigma} = 3 (111)/(11{bar 1}) facets formed during segregation from boundaries which were originally curved.

  2. Grain boundary composition and intergranular fracture of steels. Volume 1: Detection of grain boundary segregation in steels

    NASA Astrophysics Data System (ADS)

    Bruemmer, S. M.; Charlot, L. A.; Thomas, M. T.; Jones, R. H.

    1985-01-01

    Several alternative techniques for the measurement of grain boundary composition in iron-base alloys were evaluated, including Secondary Ion Mass Spectroscopy (SIMS), Analytical Electron Microscopy (AEM), and chemical/electrochemical etching. Potential problems in grain boundary composition measurements of CrMoV and NiCrMoV steels by AES were identified as a result of AES, high-resolution AES, and AEM characterization. Significant differences were identified in comparing peak height ratios on identical specimens using PHI 545, 560, and 595 systems. These differences were due to instrument parameters that are generally not known for any particular AES system. Localized ductile tearing regions and the presence of second phase particles on intergranular faces exposed by fracture led to significant point to point composition varitions. Phosphorus levels varied by more than 50% across individual grain boundary facets. Copper-tin intermetallics were observed by AEM in the CrMoV steel and nickel-tin intermetallics in the NiCrMoV steel. Much of the tin documented by AES at grain boundaries could be explained by the presence of these small intermetallic precipitates.

  3. Effect of solute atoms on grain boundary sliding in magnesium alloys

    NASA Astrophysics Data System (ADS)

    Somekawa, Hidetoshi; Watanabe, Hiroyuki; Mukai, Toshiji

    2014-04-01

    The effect of solid-solution alloying on grain boundary sliding (GBS) was investigated using pure magnesium and six kinds of Mg-X (X = Ag, Al, Li, Pb, Y and Zn) dilute binary solid solutions with an average grain size of 10 µm. A sharp increase in damping capacity caused by GBS was observed above a certain temperature. The temperature at which a sharp increase in damping capacity occurred depended on the alloying element. The addition of Y and Ag markedly increased the onset temperature (more than 100 K) for a sharp increase in damping capacity, whereas the addition of Zn, Al and Li slightly increased the onset temperature (less than 50 K) as compared with that for pure magnesium. Tensile tests at a temperature of 423 K revealed that the higher the onset temperature, the lower the strain rate sensitivity of the flow stress. It is suggested that the former elements (Y and Ag) are more effective in suppressing GBS in magnesium alloys than the latter ones (Zn, Al and Li). The suppression of GBS was associated with low grain boundary energy, and the extent to which the energy is reduced depended on the alloying element. It was suggested that the change in the lattice parameter (the so-called c/a ratio) affects the grain boundary energy, and thus, the occurrence of GBS.

  4. Molecular Dynamics Study of Solute Pinning Effects on Grain Boundary Migration in the Aluminum Magnesium Alloy System

    NASA Astrophysics Data System (ADS)

    Rahman, Md. Jahidur; Zurob, Hatem S.; Hoyt, Jeffrey J.

    2016-04-01

    Molecular dynamics simulation, combined with the artificial driving force technique, has been used to study solute interactions with migrating grain boundaries, especially low angle boundaries, in the Al-Mg alloy system. The motion of [112] symmetric tilt boundaries was investigated employing two different approaches at 300 K (27 °C). In the first approach, where solute atoms are segregated and surround the intrinsic dislocations at the grain boundary, a strong solute pinning effect was observed at all misorientations and at different Mg concentrations. A minimum driving force is found to be required for overcoming the barrier produced by the segregated solute at the boundary and a high magnitude of threshold force was observed in all alloys examined. In the alternative approach, where solutes are distributed in a confined region away from the grain boundary, we find that the velocity-driving force behavior in the high driving pressure regime depends on solute concentration, consistent with a recent solute pinning model by Hersent et al. The distributed solute approach provided less pining effect on low angle grain boundary migration compared to that of segregated solutes. The relationship between the restraining force and the solute concentration was computed and, when fit to the Hersent et al. analysis, the solute pinning constant was found to be α = 35 ± 7 MPa for a 7.785 deg boundary in the Al-Mg binary system.

  5. Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α-Fe

    NASA Astrophysics Data System (ADS)

    Tschopp, M. A.; Solanki, K. N.; Gao, F.; Sun, X.; Khaleel, M. A.; Horstemeyer, M. F.

    2012-02-01

    The energetics and length scales associated with the interaction between point defects (vacancies and self-interstitial atoms) and grain boundaries in bcc Fe was explored. Molecular statics simulations were used to generate a grain boundary structure database that contained ≈170 grain boundaries with varying tilt and twist character. Then, vacancy and self-interstitial atom formation energies were calculated at all potential grain boundary sites within 15 Å of the boundary. The present results provide detailed information about the interaction energies of vacancies and self-interstitial atoms with symmetric tilt grain boundaries in iron and the length scales involved with absorption of these point defects by grain boundaries. Both low- and high-angle grain boundaries were effective sinks for point defects, with a few low-Σ grain boundaries (e.g., the Σ3{112} twin boundary) that have properties different from the rest. The formation energies depend on both the local atomic structure and the distance from the boundary center. Additionally, the effect of grain boundary energy, disorientation angle, and Σ designation on the boundary sink strength was explored; the strongest correlation occurred between the grain boundary energy and the mean point defect formation energies. Based on point defect binding energies, interstitials have ≈80% more grain boundary sites per area and ≈300% greater site strength than vacancies. Last, the absorption length scale of point defects by grain boundaries is over a full lattice unit larger for interstitials than for vacancies (mean of 6-7 Å versus 10-11 Å for vacancies and interstitials, respectively).

  6. Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α-Fe

    SciTech Connect

    Tschopp, Mark A.; Solanki, K. N.; Gao, Fei; Sun, Xin; Khaleel, Mohammad A.; Horstemeyer, Mark

    2012-02-10

    The energetics and length scales associated with the interaction between point defects (vacancies and self-interstitial atoms) and grain boundaries in bcc Fe was explored. Molecular statics simulations were used to generate a grain boundary structure database that contained {approx}170 grain boundaries with varying tilt and twist character. Then, vacancy and self-interstitial atom formation energies were calculated at all potential grain boundary sites within 15 {angstrom} of the boundary. The present results provide detailed information about the interaction energies of vacancies and self-interstitial atoms with symmetric tilt grain boundaries in iron and the length scales involved with absorption of these point defects by grain boundaries. Both low- and high-angle grain boundaries were effective sinks for point defects, with a few low-{Sigma} grain boundaries (e.g., the {Sigma}3{l_brace}112{r_brace} twin boundary) that have properties different from the rest. The formation energies depend on both the local atomic structure and the distance from the boundary center. Additionally, the effect of grain boundary energy, disorientation angle, and {Sigma} designation on the boundary sink strength was explored; the strongest correlation occurred between the grain boundary energy and the mean point defect formation energies. Based on point defect binding energies, interstitials have {approx}80% more grain boundary sites per area and {approx}300% greater site strength than vacancies. Last, the absorption length scale of point defects by grain boundaries is over a full lattice unit larger for interstitials than for vacancies (mean of 6-7 {angstrom} versus 10-11 {angstrom} for vacancies and interstitials, respectively).

  7. C-Cr segregation at grain boundary before the carbide nucleation in Alloy 690

    SciTech Connect

    Li Hui; Xia Shuang; Zhou Bangxin; Liu Wenqing

    2012-04-15

    The grain boundary segregation in Alloy 690 was investigated by atom probe tomography. B, C and Si segregated at the grain boundary. The high concentration regions for each segregation element form a set of straight arrays that are parallel to each other in the grain boundary plane. The concentration fluctuation has a periodicity of about 7 nm in the grain boundary plane. Before the Cr{sub 23}C{sub 6} nucleation at grain boundaries, the C-Cr co-segregate on one side of the grain boundaries while not the exact grain boundary core regions have been detected. The reasons why grain boundary carbides have coherent orientation relationship only with one side of nearby grain which grain boundary is located at high index crystal plane were discussed. - Highlights: Black-Right-Pointing-Pointer Grain boundary segregation in Alloy 690 was investigated by atom probe tomography. Black-Right-Pointing-Pointer B, C and Si segregate at the grain boundary. Black-Right-Pointing-Pointer Concentration of segregated atoms periodicity fluctuated in the grain boundary plane. Black-Right-Pointing-Pointer C and Cr co-segregate on one side of the grain boundary before carbide nucleation.

  8. Large discrete resistance jump at grain boundary in copper nanowire

    SciTech Connect

    Li, An-Ping; Kim, Tae Hwan; Zhang, Xiaoguang; Nicholson, Don M; Evans III, Boyd Mccutchen; Kulkarni, Nagraj S; Kenik, Edward A; Radhakrishnan, Balasubramaniam

    2010-01-01

    Copper is the current interconnect metal of choice in integrated circuits. As interconnect dimensions decrease, the resistivity of copper increases dramatically because of electron scattering from surfaces, impurities, and grain boundaries (GBs), and threatens to stymie continued device scaling. Lacking direct measurements of individual scattering sources, understanding of the relative importance of these scattering mechanisms has largely been relied on semi-empirical modeling. Here we present the first attempt to measure and calculate individual GB resistances in copper nanowires with a one-to-one correspondence to the GB structure. Four-probe scanning tunneling microscope measurements show discrete resistance jumps across high-angle random GBs and negligibly small resistances across coincidence boundaries. The latter is substantiated by first-principles calculations, while the former is consistent with the prediction of an intrinsic high resistance for random boundaries from a free-electron boundary scattering model. Such a big difference between these GBs provides vital information for nanoscale interconnect technology.

  9. On the structure of grain/interphase boundaries and interfaces

    PubMed Central

    Gleiter, Herbert

    2014-01-01

    Summary Grain/interphase boundaries/interfaces of varying misorientations, free volume fractions, curvatures and irregularities are present in materials, both 3D and 2D, regardless of whether these materials are crystalline or amorphous/glassy. Therefore, a question arises about the central idea on which a general description of grain/interphase boundaries/interfaces can and should be based. It is suggested that a generalized model of a structural/basic unit (crystalline, non-crystalline or of any scale), which depends on the interatomic (including electronic) interactions, the spatial distribution of the atoms and electrons, the number of atoms and free volume fraction present in the structural/basic unit and the experimental conditions should serve the purpose. As the development of a quantitative model, which reflects the effects of all these variables is difficult, slightly defective material boundaries are often modeled by treating the entire boundary as planar and by using the concepts of crystallography. For highly disordered boundaries, a description in terms of a representative volume, made up of a non-crystalline basic unit or a combination of such units, which depend on interatomic (including electronic) interactions and forces, is advocated. The size, shape, free volume fraction and number of atoms in the representative volume could differ with material composition and experimental conditions. In the latter approach, it is assumed that all processes connected to a problem on hand is contained within this representative volume. The unresolved issues are identified. PMID:25383273

  10. Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers

    NASA Astrophysics Data System (ADS)

    Selli, Daniele; Boulfelfel, Salah Eddine; Schapotschnikow, Philipp; Donadio, Davide; Leoni, Stefano

    2016-02-01

    Thermoelectric materials are strategically valuable for sustainable development, as they allow for the generation of electrical energy from wasted heat. In recent years several strategies have demonstrated some efficiency in improving thermoelectric properties. Dopants affect carrier concentration, while thermal conductivity can be influenced by alloying and nanostructuring. Features at the nanoscale positively contribute to scattering phonons, however those with long mean free paths remain difficult to alter. Here we use the concept of hierarchical nano-grains to demonstrate thermal conductivity reduction in rocksalt lead chalcogenides. We demonstrate that grains can be obtained by taking advantage of the reconstructions along the phase transition path that connects the rocksalt structure to its high-pressure form. Since grain features naturally change as a function of size, they impact thermal conductivity over different length scales. To understand this effect we use a combination of advanced molecular dynamics techniques to engineer grains and to evaluate thermal conductivity in PbSe. By affecting grain morphologies only, i.e. at constant chemistry, two distinct effects emerge: the lattice thermal conductivity is significantly lowered with respect to the perfect crystal, and its temperature dependence is markedly suppressed. This is due to an increased scattering of low-frequency phonons by grain boundaries over different size scales. Along this line we propose a viable process to produce hierarchical thermoelectric materials by applying pressure via a mechanical load or a shockwave as a novel paradigm for material design.

  11. Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers.

    PubMed

    Selli, Daniele; Boulfelfel, Salah Eddine; Schapotschnikow, Philipp; Donadio, Davide; Leoni, Stefano

    2016-02-14

    Thermoelectric materials are strategically valuable for sustainable development, as they allow for the generation of electrical energy from wasted heat. In recent years several strategies have demonstrated some efficiency in improving thermoelectric properties. Dopants affect carrier concentration, while thermal conductivity can be influenced by alloying and nanostructuring. Features at the nanoscale positively contribute to scattering phonons, however those with long mean free paths remain difficult to alter. Here we use the concept of hierarchical nano-grains to demonstrate thermal conductivity reduction in rocksalt lead chalcogenides. We demonstrate that grains can be obtained by taking advantage of the reconstructions along the phase transition path that connects the rocksalt structure to its high-pressure form. Since grain features naturally change as a function of size, they impact thermal conductivity over different length scales. To understand this effect we use a combination of advanced molecular dynamics techniques to engineer grains and to evaluate thermal conductivity in PbSe. By affecting grain morphologies only, i.e. at constant chemistry, two distinct effects emerge: the lattice thermal conductivity is significantly lowered with respect to the perfect crystal, and its temperature dependence is markedly suppressed. This is due to an increased scattering of low-frequency phonons by grain boundaries over different size scales. Along this line we propose a viable process to produce hierarchical thermoelectric materials by applying pressure via a mechanical load or a shockwave as a novel paradigm for material design. PMID:26815914

  12. Molecular dynamics simulation of impurities in nanocrystalline diamond grain boundaries

    SciTech Connect

    Sternberg, M.; Zapol, P.; Frauenheim, T.; Gruen, D. M.; Curtiss, L. A.

    2000-01-12

    Nanocrystalline diamond films grown on Si substrates at 800 C from hydrogen-poor plasmas have a number of highly desirable mechanical and electronic properties. Impurities were found by SIMS measurements to be uniformly distributed throughout the thickness of the films at a level of 10{sup 17}--10{sup 18} cm{sup {minus}3}. It is likely that the impurities are located at the grain boundaries, which play a crucial role in controlling important characteristics of the films, such as electrical conductivity and electron emission. Density-functional based tight-binding (DFTB) molecular dynamics simulations were performed for diamond light-energy high-angle (100) twist grain boundaries with impurities such as N, Si and H.

  13. Nanoparticle-induced twist-grain boundary phase

    NASA Astrophysics Data System (ADS)

    Trček, Maja; Cordoyiannis, George; Tzitzios, Vassilios; Kralj, Samo; Nounesis, George; Lelidis, Ioannis; Kutnjak, Zdravko

    2014-09-01

    By means of high-resolution ac calorimetry and polarizing optical microscopy, it is demonstrated that surface-functionalized spherical CdSSe nanoparticles induce a twist-grain boundary phase when dispersed in a chiral liquid crystal. These nanoparticles can effectively stabilize the one-dimensional lattice of screw dislocations, thus establishing the twist-grain boundary order between the cholesteric and the smectic-A phases. A Landau-de Gennes-Ginzburg model is used to analyze the impact of nanoparticles on widening the temperature range of molecular organizations possessing a lattice of screw dislocations. We show that in addition to the defect-core-replacement mechanism, the saddle-splay elasticity may also play a significant role.

  14. First principles modeling of grain boundaries in CdTe

    NASA Astrophysics Data System (ADS)

    Chan, Maria K. Y.; Sen, Fatih; Buurma, Christopher; Paulauskas, Tadas; Sun, Ce; Kim, Moon; Klie, Robert

    The role of extended defects is of significant interest for semiconductors, especially photovoltaics since energy conversion efficiencies are often affected by such defects. In particular, grain boundaries in CdTe photovoltaics are enigmatic since the achievable efficiencies of CdTe photovoltaics are higher in polycrystalline devices as compared to single crystalline devices. Yet, despite recent advances, the efficiency of poly-CdTe devices are still substantially below the theoretical maximum. We carry out an atomistic-level study using Scanning Transmission Electron Microscopy (STEM), together with first principles density functional theory (DFT) modeling, in order to understand the properties of specific bicrystals, i.e. artificial grain boundaries, constructed using wafer bonding. We discuss examples of bicrystals, including some involving large scale DFT calculations, and trends in defect and electronic properties. This work was funded by DOE SunShot BRIDGE program.

  15. Structural Dependence of Grain Boundary Resistivity in Copper Nanowires

    SciTech Connect

    Evans III, Boyd Mccutchen; Kenik, Edward A; Kim, Tae Hwan; Kulkarni, Nagraj S; Li, An-Ping; Meyer III, Harry M; Nicholson, Don M; Radhakrishnan, Bala; Zhang, Xiaoguang

    2011-01-01

    We report the direct measurement of individual grain boundary (GB) resistances and the critical role of GB structure in the increased resistivity in copper nanowires. By measuring both intra- and inter-grain resistance with a four-probe scanning tunneling microscope, large resistance jumps are revealed owing to successive scattering across high-angle random GBs, while the resistance changes at twin and other coincidence boundaries are negligibly small. The impurity distributions in the nanowires are characterized in correlating to the microstructures. The resistance of high symmetry coincidence GBs and the impurity contributions are then calculated using a first-principle method which confirms that the coincidence GBs have orders of magnitude smaller resistance than the high-angle random GBs.

  16. Nanoparticle-induced twist-grain boundary phase.

    PubMed

    Trček, Maja; Cordoyiannis, George; Tzitzios, Vassilios; Kralj, Samo; Nounesis, George; Lelidis, Ioannis; Kutnjak, Zdravko

    2014-09-01

    By means of high-resolution ac calorimetry and polarizing optical microscopy, it is demonstrated that surface-functionalized spherical CdSSe nanoparticles induce a twist-grain boundary phase when dispersed in a chiral liquid crystal. These nanoparticles can effectively stabilize the one-dimensional lattice of screw dislocations, thus establishing the twist-grain boundary order between the cholesteric and the smectic-A phases. A Landau-de Gennes-Ginzburg model is used to analyze the impact of nanoparticles on widening the temperature range of molecular organizations possessing a lattice of screw dislocations. We show that in addition to the defect-core-replacement mechanism, the saddle-splay elasticity may also play a significant role. PMID:25314459

  17. The physical modeling of grain boundary liquation mechanisms within the heat-affected zone of an aluminum-copper alloy

    NASA Astrophysics Data System (ADS)

    Wilson, Andre Lamont

    This dissertation describes the results of a research program which was conducted to physically model, weld heat-affected zone (HAZ) liquation processes observed in Aluminum alloys during welding in the absence of an external strain. Three liquation processes were analyzed using a binary Al-3Cu alloy: (1) intergranular liquid infiltration from the fusion zone; (2) sub-solidus (below the equilibrium solidus temperature) grain boundary liquation due to non-equilibrium segregation during welding; and, (3) sub-solidus liquation (constitutional liquation) of undissolved precipitates in the matrix and along the grain boundary. Silicon, from an Al-Si filler metal, was observed at the base metal, HAZ grain boundaries, of a solution treated Al-3Cu alloy after gas-tungsten arc welding. With no evidence for crack-backfilling, the mechanism of transport of fusion zone material into the matrix was tentatively identified as liquid metal penetration of grain boundaries governed by liquid diffusion kinetics. Grain boundary regions in the heat-affected zone (HAZ) of arc welds, in a solution treated Al-3Cu alloy, were examined for liquation susceptibility. The welding experiments showed that certain grain boundaries, adjacent to the fusion line, were depleted in solute (copper), but were not liquated. Investigation of the third mechanism, involved a comprehensive study of the solid-state, dissolution and liquation-dissolution of matrix and grain boundary precipitates. This represents the first complete study of its type, for any alloy system. The isothermal kinetics of solid-state and liquation-dissolution of theta (Al2Cu) precipitates, were fully quantified during salt bath annealing. The stability of the grain boundary precipitate dispersion was examined in order to determine the susceptibility of the grain boundary microstructure to liquation. These latter experiments were facilitated by a large, "static" grain structure, and this study may mark the first time that any grain

  18. Intergranular degradation assessment via random grain boundary network analysis

    DOEpatents

    Kumar, Mukul; Schwartz, Adam J.; King, Wayne E.

    2002-01-01

    A method is disclosed for determining the resistance of polycrystalline materials to intergranular degradation or failure (IGDF), by analyzing the random grain boundary network connectivity (RGBNC) microstructure. Analysis of the disruption of the RGBNC microstructure may be assess the effectiveness of materials processing in increasing IGDF resistance. Comparison of the RGBNC microstructures of materials exposed to extreme operating conditions to unexposed materials may be used to diagnose and predict possible onset of material failure due to

  19. Structurally-Bonded Grain Boundary Water in Forsterite

    NASA Astrophysics Data System (ADS)

    Wang, L.

    2009-12-01

    Water storage capacity of nominally anhydrous olivine has been extensively investigated because of its numerous geophysical and geochemical implications for the Earth’s dynamic mantle. However, grain boundary as potential storage sites for water in the mantle has not been experimentally studied, in part because solubility experiments were always performed under water-saturated condition, rendering the examination of grain boundaries nearly impossible due to the presence of free water. In the present study we have conducted annealing experiments on forsterite at high pressure and temperature, and at water-undersaturated condition. Various materials were employed to buffer the silica activity and the oxygen fugacity. FTIR analyses were performed on both single crystal and polycrystalline olivine in doubly-polished thin section of each experimental charge. The results are as follows: (1) single crystal and polycrystalline olivine in the same charge always yielded similar IR pattern, indicating all absorption peaks are due to similar structurally-bonded water; (2) water content of periclase-buffered sample is at least one order of magnitude higher than those of enstatite-buffered and unbuffered samples; (3) under relatively reducing environment, water content of polycrystalline olivine is always higher than that of single crystal by at lease a factor of 5, regardless of silica activity buffering. It is therefore inferred that large amount of structurally-bonded water is stored at grain boundaries; (4) with decreasing oxygen fugacity, relative intensity of hydroxyl absorption peaks changes systematically, indicating a shift in dominant water incorporation mechanism in olivine. These results strongly suggest that grain boundaries could be significant storage sites for water in the Earth’s mantle, especially at locations where oxygen fugacity and silica activity are low.

  20. Grain Boundary Strengthening in High Mn Austenitic Steels

    NASA Astrophysics Data System (ADS)

    Kang, Jee-Hyun; Duan, Shanghong; Kim, Sung-Joon; Bleck, Wolfgang

    2016-05-01

    The Hall-Petch relationship is investigated to find the yield strengths of two high Mn austenitic steels. The Hall-Petch coefficient is found to depend on the overall C concentration and cooling rate, which suggests that the C concentration at the grain boundaries is an important factor. The pile-up model suggests that C raises the stress for the dislocation emission, while the ledge model predicts that C increases the density of ledges which act as dislocation sources.

  1. Evidence for a minigap in YBCO grain boundary Josephson junctions.

    PubMed

    Lucignano, P; Stornaiuolo, D; Tafuri, F; Altshuler, B L; Tagliacozzo, A

    2010-10-01

    Self-assembled YBaCuO diffusive grain boundary submicron Josephson junctions offer a realization of a special regime of the proximity effect, where normal state coherence prevails on the superconducting coherence in the barrier region. Resistance oscillations from the current-voltage characteristic encode mesoscopic information on the junction and more specifically on the minigap induced in the barrier. Their persistence at large voltages is evidence of the long lifetime of the antinodal (high energy) quasiparticles. PMID:21230860

  2. Molecular dynamics simulations of He bubble nucleation at grain boundaries

    SciTech Connect

    Yongfeng Zhang; Paul C Millett; Michael Tonks; Liangzhe Zhang; Bulent Biner

    2012-08-01

    The nucleation behavior of He bubbles in nano-grained body-centered-cubic (BCC) Mo is simulated using molecular dynamics (MD) simulations with a bicrystal model, focusing on the effect of grain boundary (GB) structure. Three types of GBs, the (100) twist S29, the ?110? symmetrical tilt (tilt angle of 10.1?), and the (112) twin boundaries, are studied as representatives of random GB, low angle GB with misfit dislocations, and special sigma boundaries. With the same amount of He, more He clusters form in nano-grained Mo with smaller average size compared to that in bulk. The effects of the GB structure originate from the excess volume in GBs. Trapping by excess volume results in reduction in mobility of He atoms, which enhances the nucleation with higher density of bubbles, and impedes the growth of He bubbles by absorption of mobile He atoms. Furthermore, the distribution of excess volume in GBs determines the distribution of He clusters. The effect of GBs becomes less pronounced with increasing vacancy concentration in the matrix.

  3. Denuded Zones, Diffusional Creep, and Grain Boundary Sliding

    SciTech Connect

    Wadsworth, J; Ruano, O A; Sherby, O D

    2001-06-27

    The appearance of denuded zones following low stress creep in particle-containing crystalline materials is both a microstructural prediction and observation often cited as irrefutable evidence for the Nabarro-Herring mechanism of diffusional creep. The denuded zones are predicted to be at grain boundaries that are orthogonal to the direction of the applied stress. Furthermore, their dimensions should account for the accumulated plastic flow. In the present paper, the evidence for such denuded zones is critically examined. These zones have been observed during creep of magnesium, aluminum, and nickel-base alloys. The investigation casts serious doubts on the apparently compelling evidence for the link between denuded zones and diffusional creep. Specifically, denuded zones are clearly observed under conditions that are explicitly not diffusional creep. Additionally, the denuded zones are often found in directions that are not orthogonal to the applied stress. Other mechanisms that can account for the observations of denuded zones are discussed. It is proposed that grain boundary sliding accommodated by slip is the rate-controlling process in the stress range where denuded zones have been observed. It is likely that the denuded zones are created by dissolution of precipitates at grain boundaries that are simultaneously sliding and migrating during creep.

  4. Grain-boundary-induced melting in quenched polycrystalline monolayers

    NASA Astrophysics Data System (ADS)

    Deutschländer, Sven; Boitard, Charlotte; Maret, Georg; Keim, Peter

    2015-12-01

    Melting in two dimensions can successfully be explained with the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) scenario which describes the formation of the high-symmetry phase with the thermal activation of topological defects within an (ideally) infinite monodomain. With all state variables being well defined, it should hold also as freezing scenario where oppositely charged topological defects annihilate. The Kibble-Zurek mechanism, on the other hand, shows that spontaneous symmetry breaking alongside a continuous phase transition cannot support an infinite monodomain but leads to polycrystallinity. For any nonzero cooling rate, critical fluctuations will be frozen out in the vicinity of the transition temperature. This leads to domains with different director of the broken symmetry, separated by a defect structure, e.g., grain boundaries in crystalline systems. After instantaneously quenching a colloidal monolayer from a polycrystalline to the isotropic fluid state, we show that such grain boundaries increase the probability for the formation of dislocations. In addition, we determine the temporal decay of defect core energies during the first few Brownian times after the quench. Despite the fact that the KTHNY scenario describes a continuous phase transition and phase equilibrium does not exist, melting in polycrystalline samples starts at grain boundaries similar to first-order phase transitions.

  5. Grain Refinement in Al-Mg-Si Alloy TIG Welds Using Transverse Mechanical Arc Oscillation

    NASA Astrophysics Data System (ADS)

    Biradar, N. S.; Raman, R.

    2012-11-01

    Reduction in grain size in weld fusion zones (FZs) presents the advantages of increased resistance to solidification cracking and improvement in mechanical properties. Transverse mechanical arc oscillation was employed to obtain grain refinement in the weldment during tungsten inert gas welding of Al-Mg-Si alloy. Electron backscattered diffraction analysis was carried out on AA6061-AA4043 filler metal tungsten inert gas welds. Grain size, texture evolution, misorientation distribution, and aspect ratio of weld metal, PMZ, and BM have been observed at fixed arc oscillation amplitude and at three different frequencies levels. Arc oscillation showed grain size reduction and texture formation. Fine-grained arc oscillated welds exhibited better yield and ultimate tensile strengths and significant improvement in percent elongation. The obtained results were attributed to reduction in equivalent circular diameter of grains and increase in number of subgrain network structure of low angle grain boundaries.

  6. Grain orientation effects on delamination during fatigue of a sensitized Al-Mg alloy

    NASA Astrophysics Data System (ADS)

    Seifi, Mohsen; Samimi, Peyman; Ghamarian, Iman; Collins, Peter C.; Lewandowski, John J.

    2015-11-01

    Fatigue crack growth experiments were conducted in humid air (RH~45%) at 25 °C on 29-mm-thick plate samples of an aluminium-magnesium (Al-Mg) 5083-H131 alloy in the long transverse (LT) direction. Samples were tested in both the as-received condition and after sensitization at 175 °C for 100 h. Delamination along some grain boundaries was observed in the short transverse plane after fatigue testing of the sensitized material, depending upon the level of ΔK and Kmax. Orientation microscopy using electron backscattering diffraction and chemical analyses using transmission electron microscopy and energy dispersive spectroscopy of grain boundaries revealed that Mg segregation and the orientation of grains had key roles in the observed grain boundary delamination of the sensitized material.

  7. Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations

    SciTech Connect

    Deng Chuang; Schuh, Christopher A.

    2011-12-01

    An adapted simulation method is used to systematically study grain boundary motion at velocities and driving forces across more than five orders of magnitude. This analysis reveals that grain boundary migration can occur in two modes, depending upon the temperature (T) and applied driving force (P). At low P and T, grain boundary motion is diffusional, exhibiting the kinetics of a thermally activated system controlled by grain boundary self-diffusion. At high P and T, grain boundary migration exhibits the characteristic kinetic scaling behavior of a ballistic process. A rather broad transition range in both P and T lies between the regimes of diffusive and ballistic grain boundary motion, and is charted here in detail. The recognition and delineation of these two distinct modes of grain boundary migration also leads to the suggestion that many prior atomistic simulations might have probed a different kinetic regime of grain boundary motion (ballistic) as compared to that revealed in most experimental studies (diffusional).

  8. Molecular dynamics simulations of He bubble nucleation at grain boundaries

    NASA Astrophysics Data System (ADS)

    Zhang, Yongfeng; Millett, Paul C.; Tonks, Michael; Zhang, Liangzhe; Biner, Bulent

    2012-08-01

    The nucleation behavior of He bubbles in single-crystal (sc) and nano-grain body-centered-cubic (bcc) Mo is simulated using molecular dynamics (MD) simulations, focusing on the effects of the grain boundary (GB) structure. In sc Mo, the nucleation behavior of He bubbles depends on irradiation conditions. He bubbles nucleate by either clustering of He atoms with pre-existing vacancies or self-interstitial-atom (SIA) punching without initial vacancies. In nano-grain Mo, strong precipitation of He at the GBs is observed, and the density, size and spatial distribution of He bubbles vary with the GB structure. The corresponding He bubble density is higher in nano-grain Mo than that in sc Mo and the average bubble size is smaller. In the GB plane, He bubbles distribute along the dislocation cores for GBs consisting of GB dislocations and randomly for those without distinguishable dislocation structures. The simulation results in nano-grain Mo are in agreement with previous experiments in metal nano-layers, and they are further explained by the effect of excess volume associated with the GBs.

  9. Molecular dynamics simulations of He bubble nucleation at grain boundaries.

    PubMed

    Zhang, Yongfeng; Millett, Paul C; Tonks, Michael; Zhang, Liangzhe; Biner, Bulent

    2012-08-01

    The nucleation behavior of He bubbles in single-crystal (sc) and nano-grain body-centered-cubic (bcc) Mo is simulated using molecular dynamics (MD) simulations, focusing on the effects of the grain boundary (GB) structure. In sc Mo, the nucleation behavior of He bubbles depends on irradiation conditions. He bubbles nucleate by either clustering of He atoms with pre-existing vacancies or self-interstitial-atom (SIA) punching without initial vacancies. In nano-grain Mo, strong precipitation of He at the GBs is observed, and the density, size and spatial distribution of He bubbles vary with the GB structure. The corresponding He bubble density is higher in nano-grain Mo than that in sc Mo and the average bubble size is smaller. In the GB plane, He bubbles distribute along the dislocation cores for GBs consisting of GB dislocations and randomly for those without distinguishable dislocation structures. The simulation results in nano-grain Mo are in agreement with previous experiments in metal nano-layers, and they are further explained by the effect of excess volume associated with the GBs. PMID:22722319

  10. Spatial correlation of high-energy grain boundaries in two-dimensional simulated polycrystals

    SciTech Connect

    Clinton DeW. Van Siclen

    2007-02-01

    A polycrystal undergoes microstructural changes to reach a lower energy state. In particular, the system evolves so as to reduce the total grain boundary energy. A simple two-dimensional model of a polycrystal comprised of randomly oriented crystalline grains suggests that energy minimization reduces or eliminates any spatial correlation among high-energy grain boundaries. Thus grain boundary engineering not only reduces the density of high-energy boundaries, but it prevents their organization into a coarse, albeit discontinuous, network.

  11. 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.

  12. Grain Boundary Structurally-Bonded Water in Olivine Aggregates

    NASA Astrophysics Data System (ADS)

    Wang, L.

    2008-12-01

    Water storage capacity of nominally anhydrous olivine has been extensively investigated because of its numerous geophysical and geochemical implications for the Earth's dynamic mantle. However, all previous experimental research has been concentrated on the water solubility in single crystals of olivine. Grain boundary as potential storage sites for water in the mantle has not been experimentally studied, in part because solubility experiments were always performed under water-saturated condition, rendering the examination of grain boundaries nearly impossible due to the presence of free water. In the present study we have conducted annealing experiments on forsterite at 5 - 6 GPa and 1200 °C and at water- undersaturated condition. Duration was typically 2 - 3 hours. A small amount of enstatite or periclase was added to the starting forsterite powder (including a few large olivine grains) to buffer the silica activity, while oxygen fugacity was controlled by using various capsule materials (Re, Fe, or BN). FTIR analyses were performed on both single crystal and polycrystalline olivine in doubly-polished thin section of each experimental charge. The results are as follows: (1) single crystal and polycrystalline olivine in the same charge always yielded similar IR pattern, indicating all absorption peaks are due to similar structurally-bonded water (i.e., hydroxyl); (2) water content of periclase-buffered (i.e., low silica activity) sample is at least one order of magnitude higher than those of enstatite-buffered and unbuffered (pure forsterite) samples; (3) under reducing environment (Fe or BN capsule), water content of polycrystalline olivine is always higher than that of single crystal by at lease a factor of 5, regardless of silica activity buffering. We therefore infer that large amount of structurally-bonded water is stored at grain boundaries; (4) with decreasing oxygen fugacity, IR spectra of olivine are increasingly dominated by an absorption peak centered

  13. Low-energy, Mobile Grain Boundaries in Magnesium.

    PubMed

    Liu, Xiangli; Wang, Jian

    2016-01-01

    The strong basal texture that is commonly developed during the rolling of magnesium alloy and can even increase during annealing motivates atomic-level study of dislocation structures of both <0001> tilt and twist grain boundaries (GBs) in Magnesium. Both symmetrical tilt and twist GBs over the entire range of rotation angles θ between 0° and 60° are found to have an ordered atomic structure and can be described with grain boundary dislocation models. In particular, 30° tilt and twist GBs are corresponding to energy minima. The 30° tilt GB is characterized with an array of Shockley partial dislocations bp:-bp on every basal plane and the 30° twist GB is characterized with a stacking faulted structure. More interesting, molecular dynamics simulations explored that both 30° tilt and twist GBs are highly mobile associated with collective glide of Shockley partial dislocations. This could be responsible for the formation of the strong basal texture and a significant number of 30° misorientation GBs in Mg alloy during grain growth. PMID:26891595

  14. Physics of grain boundaries in polycrystalline photovoltaic semiconductors

    SciTech Connect

    Yan, Yanfa Yin, Wan-Jian; Wu, Yelong; Shi, Tingting; Paudel, Naba R.; Li, Chen; Poplawsky, Jonathan; Wang, Zhiwei; Moseley, John; Guthrey, Harvey; Moutinho, Helio; Al-Jassim, Mowafak M.; Pennycook, Stephen J.

    2015-03-21

    Thin-film solar cells based on polycrystalline Cu(In,Ga)Se{sub 2} (CIGS) and CdTe photovoltaic semiconductors have reached remarkable laboratory efficiencies. It is surprising that these thin-film polycrystalline solar cells can reach such high efficiencies despite containing a high density of grain boundaries (GBs), which would seem likely to be nonradiative recombination centers for photo-generated carriers. In this paper, we review our atomistic theoretical understanding of the physics of grain boundaries in CIGS and CdTe absorbers. We show that intrinsic GBs with dislocation cores exhibit deep gap states in both CIGS and CdTe. However, in each solar cell device, the GBs can be chemically modified to improve their photovoltaic properties. In CIGS cells, GBs are found to be Cu-rich and contain O impurities. Density-functional theory calculations reveal that such chemical changes within GBs can remove most of the unwanted gap states. In CdTe cells, GBs are found to contain a high concentration of Cl atoms. Cl atoms donate electrons, creating n-type GBs between p-type CdTe grains, forming local p-n-p junctions along GBs. This leads to enhanced current collections. Therefore, chemical modification of GBs allows for high efficiency polycrystalline CIGS and CdTe thin-film solar cells.

  15. Low-energy, Mobile Grain Boundaries in Magnesium

    NASA Astrophysics Data System (ADS)

    Liu, Xiangli; Wang, Jian

    2016-02-01

    The strong basal texture that is commonly developed during the rolling of magnesium alloy and can even increase during annealing motivates atomic-level study of dislocation structures of both <0001> tilt and twist grain boundaries (GBs) in Magnesium. Both symmetrical tilt and twist GBs over the entire range of rotation angles θ between 0° and 60° are found to have an ordered atomic structure and can be described with grain boundary dislocation models. In particular, 30° tilt and twist GBs are corresponding to energy minima. The 30° tilt GB is characterized with an array of Shockley partial dislocations bp:-bp on every basal plane and the 30° twist GB is characterized with a stacking faulted structure. More interesting, molecular dynamics simulations explored that both 30° tilt and twist GBs are highly mobile associated with collective glide of Shockley partial dislocations. This could be responsible for the formation of the strong basal texture and a significant number of 30° misorientation GBs in Mg alloy during grain growth.

  16. Low-energy, Mobile Grain Boundaries in Magnesium

    PubMed Central

    Liu, Xiangli; Wang, Jian

    2016-01-01

    The strong basal texture that is commonly developed during the rolling of magnesium alloy and can even increase during annealing motivates atomic-level study of dislocation structures of both <0001> tilt and twist grain boundaries (GBs) in Magnesium. Both symmetrical tilt and twist GBs over the entire range of rotation angles θ between 0° and 60° are found to have an ordered atomic structure and can be described with grain boundary dislocation models. In particular, 30° tilt and twist GBs are corresponding to energy minima. The 30° tilt GB is characterized with an array of Shockley partial dislocations bp:-bp on every basal plane and the 30° twist GB is characterized with a stacking faulted structure. More interesting, molecular dynamics simulations explored that both 30° tilt and twist GBs are highly mobile associated with collective glide of Shockley partial dislocations. This could be responsible for the formation of the strong basal texture and a significant number of 30° misorientation GBs in Mg alloy during grain growth. PMID:26891595

  17. Structural Dependence of Grain Boundary Resistance in Copper Nanowires

    SciTech Connect

    Kim, Tae Hwan; Zhang, Xiaoguang; Nicholson, Don M; Radhakrishnan, Bala; Radhakrishnan, Balasubramaniam; Evans III, Boyd Mccutchen; Kulkarni, Nagraj S; Kenik, Edward A; Meyer III, Harry M; Li, An-Ping

    2011-01-01

    The current choice of the interconnect metal in integrated circuits is copper due to its higher electrical conductivity and improved electromigration reliability in comparison with aluminum. However, with reducing feature sizes, the resistance of copper interconnects (lines) increases dramatically. Greater resistance will result in higher energy use, more heat generation, more failure due to electromigration, and slower switching speeds. To keep pace with the projected planar transistor density, the first challenge is to identify the dominant factors that contribute to the high interconnect resistance. Here we directly measure individual grain boundary (GB) resistances in copper nanowires with a one-to-one correspondence to the GB structure. The specific resistivities of particular GBs are measured using four-probe scanning tunneling microscopy (STM) to establish a direct link between GB structure and the resistance. High-angle random GBs contribute to a specific resistivity of about 25 10-12 cm2 for each boundary, while coincidence boundaries are significantly less-resistive than random boundaries. Thus, replacing random boundaries with coincidence ones would be a route to suppress the GB impact to the resistivity of polycrystalline conductors. Acknowledgement: The research was supported by the Division of Scientific User Facilities, U. S. Department of Energy.

  18. Directional grain growth from anisotropic kinetic roughening of grain boundaries in sheared colloidal crystals

    PubMed Central

    Gokhale, Shreyas; Nagamanasa, K. Hima; Santhosh, V.; Sood, A. K.; Ganapathy, Rajesh

    2012-01-01

    The fabrication of functional materials via grain growth engineering implicitly relies on altering the mobilities of grain boundaries (GBs) by applying external fields. Although computer simulations have alluded to kinetic roughening as a potential mechanism for modifying GB mobilities, its implications for grain growth have remained largely unexplored owing to difficulties in bridging the widely separated length and time scales. Here, by imaging GB particle dynamics as well as grain network evolution under shear, we present direct evidence for kinetic roughening of GBs and unravel its connection to grain growth in driven colloidal polycrystals. The capillary fluctuation method allows us to quantitatively extract shear-dependent effective mobilities. Remarkably, our experiments reveal that for sufficiently large strains, GBs with normals parallel to shear undergo preferential kinetic roughening, resulting in anisotropic enhancement of effective mobilities and hence directional grain growth. Single-particle level analysis shows that the mobility anisotropy emerges from strain-induced directional enhancement of activated particle hops normal to the GB plane. We expect our results to influence materials fabrication strategies for atomic and block copolymeric polycrystals as well. PMID:23169661

  19. Grain boundaries and glasses: birds of a feather

    NASA Astrophysics Data System (ADS)

    Zhang, Hao; Srolovitz, David; Douglas, Jack; Warren, James

    2010-03-01

    Polycrystalline materials can be viewed as composites of crystalline ``grains'' separated from one another by thin ``amorphous'' grain boundary (GB) regions. While GBs have been exhaustively investigated at low temperatures (T), where these regions are relatively ordered, much less is known about them at higher T where they exhibit structural disorder, and where characterization methods are limited. The time and spatial scales accessible to molecular dynamics (MD) simulation are appropriate for investigating the dynamical and structural properties of GB at elevated T and we exploit MD to explore basic aspects of GB dynamics as a function of T. It has long been hypothesized, based on the processing characteristics of polycrystalline materials, that GBs have features in common with glass-forming liquids. We find remarkable support for this suggestion, as evidenced by string-like collective motion, transient caging of atom motion, and non-Arrhenius T dependence of GB mobility. Evidently, the frustration caused by the inability of atoms in the GB region to simultaneously order with respect to competing grains is responsible for this similarity. The paradigm that grains are encapsulated by a ``frustrated fluid'' provides a powerful conceptual model of polycrystalline materials.

  20. Oxygen Permeability and Grain-Boundary Diffusion Applied to Alumina Scales

    NASA Technical Reports Server (NTRS)

    Smialek, James L.; Jacobson, Nathan S.; Gleeson, Brian; Hovis, David B.; Heuer, Arthur H.

    2013-01-01

    High-temperature oxygen permeability measurements had determined grain-boundary diffusivities (deltaD(sub gb)) in bulk polycrystalline alumina (Wada, Matsudaira, and Kitaoka). They predict that oxygen deltaD(sub gb,O) varies with oxygen pressure as P(O2)(sup -1/6) at low pressure whereas aluminum deltaD(sub gb),Al varies with P(O2)(sup +3/16) at high pressure. These relations were used to evaluate alumina scale growth in terms of diffusivity and grain size. A modified Wagner treatment for dominant inward oxygen growth produces the concise solution: ?(sub i) = k(sub p,i)×G(sub i) = 12 deltaD(sub gb,O,int), where ?(sub i) is a constant and k(sub p,i) and G(sub i) refer to instantaneous values of the scale parabolic growth constant and grain size, respectively. A commercial FeCrAl(Zr) alloy was oxidized at 1100 to 1400 degC to determine k(sub p,i), interfacial grain size, ?, and thus deltaD(sub gb,O,int). The deltaD(sub gb,O,int) values predicted from oxidation at (375 kJ/mole) were about 20 times less than those obtained above (at 298 kJ/mole), but closer than extrapolations from high-temperature bulk measurements. The experimental oxidation results agree with similar FeCrAl(X) studies, especially where both k(sub p,i) and G(sub i) were characterized. This complete approach accounts for temperature-sensitive oxidation effects of grain enlargement, equilibrium interface pressure variation, and grain-boundary diffusivity.

  1. Multiscale Modeling of Grain-Boundary Fracture: Cohesive Zone Models Parameterized From Atomistic Simulations

    NASA Technical Reports Server (NTRS)

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

    2006-01-01

    A multiscale modeling strategy is developed to study grain boundary fracture in polycrystalline aluminum. Atomistic simulation is used to model fundamental nanoscale deformation and fracture mechanisms and to develop a constitutive relationship for separation along a grain boundary interface. The nanoscale constitutive relationship is then parameterized within a cohesive zone model to represent variations in grain boundary properties. These variations arise from the presence of vacancies, intersticies, and other defects in addition to deviations in grain boundary angle from the baseline configuration considered in the molecular dynamics simulation. The parameterized cohesive zone models are then used to model grain boundaries within finite element analyses of aluminum polycrystals.

  2. Flux pinning by grain boundaries in A15 superconductors

    SciTech Connect

    Welch, D.O.; Suenaga, M.; Snead, C.L. Jr.; Hatcher, R.D.

    1985-01-01

    The form of the scaling law for flux pinning by grain boundaries in A15-structure compounds, primarily in the case of Nb3Sn and its alloys, is discussed, and the effect of alloying and radiation damage on the pinning strength is compared with predictions of the electron-scattering theory of the elementary pinning force. In addition, some preliminary results of 2-dimensional computer simulations are discussed in relation to the observed effects of alloying on the form of the scaling law for Nb3Sn.

  3. Atomistic processes of grain boundary motion and annihilation in graphene

    SciTech Connect

    Lee, Gun-Do; Yoon, Euijoon; Wang, Cai-Zhuang; Ho, Kai-Ming

    2013-03-19

    The motion and annihilation of a grain boundary (GB) in graphene are investigated by tight-binding molecular dynamics (TBMD) simulation and ab initio local density approximation total energy calculation. A meandering structure of the GB is found to be energetically more favorable than other structures, in good agreement with experiment. It is observed in the TBMD simulation that evaporation of carbon dimers and sequential Stone?Wales transformations of carbon bonds lead to rapid motion and annihilation of the GB. The dimer erection and evaporation are found to proceed by formation of an adatom due to bond breaking. These results shed interesting light on the fabrication of high-quality graphene.

  4. Attenuation of Seismic Waves by Grain Boundary Relaxation

    PubMed Central

    Jackson, David D.

    1971-01-01

    Experimental observations of the attenuation of elastic waves in polycrystalline ceramics and rocks reveal an attenuation mechanism, called grain boundary relaxation, which is likely to be predominant cause of seismic attenuation in the earth's mantle. For this mechanism, the internal friction (the reciprocal of the “intrinsic Q” of the material) depends strongly upon frequency and is in good agreement with Walsh's theory of attenuation (J. Geophys. Res., 74, 4333, 1969) in partially melted rock. When Walsh's theory is extended to provide a model of the anelasticity of the earth, using the experimental values of physical parameters reported here, the results are in excellent agreement with seismic observations. PMID:16591937

  5. Elementary Mechanisms of Shear-Coupled Grain Boundary Migration

    NASA Astrophysics Data System (ADS)

    Rajabzadeh, A.; Mompiou, F.; Legros, M.; Combe, N.

    2013-06-01

    A detailed theoretical study of the elementary mechanisms occurring during the shear-coupled grain boundary (GB) migration at low temperature is performed focusing on both the energetic and structural characteristics. The migration of a Σ13(320) GB in a copper bicrystal in response to external shear displacements is simulated using a semiempirical potential. The minimum energy path of the shear-coupled GB migration is computed using the nudge elastic band method. The GB migration occurs through the nucleation and motion of GB steps identified as disconnections. Energy barriers for the GB and disconnection migrations are evaluated.

  6. Elementary mechanisms of shear-coupled grain boundary migration.

    PubMed

    Rajabzadeh, A; Mompiou, F; Legros, M; Combe, N

    2013-06-28

    A detailed theoretical study of the elementary mechanisms occurring during the shear-coupled grain boundary (GB) migration at low temperature is performed focusing on both the energetic and structural characteristics. The migration of a Σ13(320) GB in a copper bicrystal in response to external shear displacements is simulated using a semiempirical potential. The minimum energy path of the shear-coupled GB migration is computed using the nudge elastic band method. The GB migration occurs through the nucleation and motion of GB steps identified as disconnections. Energy barriers for the GB and disconnection migrations are evaluated. PMID:23848899

  7. Influence of grain boundary type on electromigration in damascene copper lines

    NASA Astrophysics Data System (ADS)

    Wendrock, Horst; Menzel, S.; Koetter, T. G.; Rauser, D.; Wetzig, K.

    2002-04-01

    The preceding trend of miniaturization in microelectronics industry leads to drastic increase of current density in the interconnect lines. Additionally, copper as new material and the double damascene technology poses new questions concerning the interconnect damage by electromigration (EM). In the work presented here, the influence of the grain boundary network on the formation of voids and hillocks in Cu interconnects is investigated. For this purpose, electromigration tests of unpassivated Cu lines (width 1 to 4 μm) were carried out in situ in a SEM, coupled with acquisition of their complete microstructural and orientation state by means of Electron Backscatter Diffraction (EBSD). After EM testing the line damages were investigated using a Focused Ion Beam device for studying the microstructural details in normal direction and around the defects. It was found that the strings of large angle grain boundaries in the electron flow direction are decisive for the formation of voids and hillocks. This was found for Cu lines produced by PVD as well as for electroplated lines, though they had rather different microstructure and texture. FIB cuts through hillocks showed that they have grown sometimes epitaxially, sometimes non-epitaxially, and they often consisted of more than one grain. The effect of misorientation state of a grain boundary on its transport properties is discussed and compared with former results on Al interconnects.

  8. Stabilizing nanostructures in metals using grain and twin boundary architectures

    NASA Astrophysics Data System (ADS)

    Lu, K.

    2016-05-01

    Forming alloys with impurity elements is a routine method for modifying the properties of metals. An alternative approach involves the incorporation of interfaces into the crystalline lattice to enhance the metal's properties without changing its chemical composition. The introduction of high-density interfaces in nanostructured materials results in greatly improved strength and hardness; however, interfaces at the nanoscale show low stability. In this Review, I discuss recent developments in the stabilization of nanostructured metals by modifying the architectures of their interfaces. The amount, structure and distribution of several types of interfaces, such as high- and low-angle grain boundaries and twin boundaries, are discussed. I survey several examples of materials with nanotwinned and nanolaminated structures, as well as with gradient nanostructures, describing the techniques used to produce such samples and tracing their exceptional performances back to the nanoscale architectures of their interfaces.

  9. Grain boundaries and mechanical properties of nanocrystalline diamond films.

    SciTech Connect

    Busmann, H.-G.; Pageler, A.; Gruen, D. M.

    1999-08-06

    Phase-pure nanocrystalline diamond thin films grown from plasmas of a hydrogen-poor carbon argon gas mixture have been analyzed regarding their hardness and elastic moduli by means of a microindentor and a scanning acoustic microscope.The films are superhard and the moduli rival single crystal diamond. In addition, Raman spectroscopy with an excitation wavelength of 1064 nm shows a peak at 1438 l/cm and no peak above 1500 l/cm, and X-ray photoelectron spectroscopy a shake-up loss at 4.2 eV. This gives strong evidence for the existence of solitary double bonds in the films. The hardness and elasticity of the films then are explained by the assumption, that the solitary double bonds interconnect the nanocrystals in the films, leading to an intergrain boundary adhesion of similar strength as the intragrain diamond cohesion. The results are in good agreement with recent simulations of high-energy grain boundaries.

  10. The Relation Between Grain-Boundary Structure and Sliding Resistance

    SciTech Connect

    Hoagland, Richard G.; Kurtz, Richard J.

    2002-04-01

    During sliding, the grain boundary (GB) energy depends on the atomic structures produced during relative translation of the two grains. The variation of the GB energy within the two-dimensional boundary unit cell (BUC) constitutes the GB gamma surface. Maxima in the slope of the gamma surface determines the sliding resistance, i.e., the stress required to move the system over the lowest saddle points along a particular path within the BUC. In this paper we present the results of an atomistic study of the gamma surfaces for two types of boundaries in an fcc metal, a, Sigma 11<110>{131} is a low energy boundary and has a simple gamma surface with a single stable configuration located at the corners and center of the BUC. The resistance to sliding was determined by chain-of-states methods along four shear vectors connecting equivalent states within the BUC and is found to be very high in all cases. The asymmetric GB has a higher GB energy and its gamma surface is much more complex, with distinctly different structures appearing at various locations in the BUC. At certain locations more than one structure is found for the asymmetric GB. Although complex, a chain-of-states calculation along one path across the BUC suggests that the shear strength of this GB is also quite high. Extrinsic GB dislocations are found to lower the resistance to shear considerably, and, therefore, perform the same role in shear of GBs as do glide dislocations in slip of the lattice. The existence of multiple configurations has significant implications for the interaction of lattice dislocations with GBs, the core structure of GB dislocations, the temperature dependence of GB properties, and the GB sliding resistance, which we discuss.

  11. Influence of SiC grain boundary character on fission product transport in irradiated TRISO fuel

    NASA Astrophysics Data System (ADS)

    Lillo, T. M.; van Rooyen, I. J.

    2016-05-01

    In this study, the fission product precipitates at silicon carbide grain boundaries from an irradiated TRISO particle were identified and correlated with the associated grain boundary characteristics. Precession electron diffraction in the transmission electron microscope provided the crystallographic information needed to identify grain boundary misorientation and boundary type (i.e., low angle, random high angle or coincident site lattice (CSL)-related). The silicon carbide layer was found to be composed mainly of twin boundaries and small fractions of random high angle and low angle grain boundaries. Most fission products were found at random, high-angle grain boundaries, with small fractions at low-angle and CSL-related grain boundaries. Palladium (Pd) was found at all types of grain boundaries while Pd-uranium and Pd-silver precipitates were only associated with CSL-related and random, high-angle grain boundaries. Precipitates containing only Ag were found only at random, high-angle grain boundaries, but not at low angle or CSL-related grain boundaries.

  12. Atomistic Simulations of Grain Boundary Pinning in CuFe Alloys

    SciTech Connect

    Zepeda-Ruiz, L A; Gilmer, G H; Sadigh, B; Caro, J A; Oppelstrup, T

    2005-05-22

    The authors apply a hybrid Monte Carlo-molecular dynamics code to the study of grain boundary motion upon annealing of pure Cu and Cu with low concentrations of Fe. The hybrid simulations account for segregation and precipitation of the low solubility Fe, together with curvature driven grain boundary motion. Grain boundaries in two different systems, a {Sigma}7+U-shaped half-loop grain and a nanocrystalline sample, were found to be pinned in the presence of Fe concentrations exceeding 3%.

  13. Phenomena of solid state grain boundaries phase transition in technology

    NASA Astrophysics Data System (ADS)

    Minaev, Y. A.

    2015-03-01

    The results of study the phenomenon, discovered by author (1971), of the phase transition of grain boundary by the formation of two-dimensional liquid or quasi-liquid films have been done. The described phenomena of the first order phase transition (two-dimensional melting) at temperatures 0.6 - 0.9 TS0 (of the solid state melting point) is a fundamental property of solid crystalline materials, which has allowed to revise radically scientific representations about a solid state of substance. Using the mathematical tools of the film thermodynamics it has been obtained the generalized equation of Clausius - Clapeyron type for two-dimensional phase transition. The generalized equation has been used for calculating grain boundary phase transition temperature TSf of any metal, which value lies in the range of (0.55…0.86) TS0. Based on these works conclusions the develop strategies for effective forming of coatings (by thermo-chemical processing) on surface layers of functional alloys and hard metals have been made. The short overview of the results of some graded alloys characterization has been done.

  14. Phenomena of solid state grain boundaries phase transition in technology

    SciTech Connect

    Minaev, Y. A.

    2015-03-30

    The results of study the phenomenon, discovered by author (1971), of the phase transition of grain boundary by the formation of two-dimensional liquid or quasi-liquid films have been done. The described phenomena of the first order phase transition (two-dimensional melting) at temperatures 0.6 – 0.9 T{sub S0} (of the solid state melting point) is a fundamental property of solid crystalline materials, which has allowed to revise radically scientific representations about a solid state of substance. Using the mathematical tools of the film thermodynamics it has been obtained the generalized equation of Clausius - Clapeyron type for two-dimensional phase transition. The generalized equation has been used for calculating grain boundary phase transition temperature T{sub Sf} of any metal, which value lies in the range of (0.55…0.86) T{sub S0}. Based on these works conclusions the develop strategies for effective forming of coatings (by thermo-chemical processing) on surface layers of functional alloys and hard metals have been made. The short overview of the results of some graded alloys characterization has been done.

  15. Multiferroic grain boundaries in oxygen-deficient ferroelectric lead titanate.

    PubMed

    Shimada, Takahiro; Wang, Jie; Ueda, Taku; Uratani, Yoshitaka; Arisue, Kou; Mrovec, Matous; Elsässer, Christian; Kitamura, Takayuki

    2015-01-14

    Ultimately thin multiferroics arouse remarkable interest, motivated by the diverse utility of coexisting ferroelectric and (anti)ferromagnetic order parameters for novel functional device paradigms. However, the ferroic order is inevitably destroyed below a critical size of several nanometers. Here, we demonstrate a new path toward realization of atomically thin multiferroic monolayers while resolving a controversial origin for unexpected "dilute ferromagnetism" emerged in nanocrystals of nonmagnetic ferroelectrics PbTiO3. The state-of-the-art hybrid functional of Hartree-Fock and density functional theories successfully identifies the origin and underlying physics; oxygen vacancies interacting with grain boundaries (GBs) bring about (anti)ferromagnetism with localized spin moments at the neighboring Ti atoms. This is due to spin-polarized defect states with broken orbital symmetries at GBs. In addition, the energetics of oxygen vacancies indicates their self-assembling nature at GBs resulting in considerably high concentration, which convert the oxygen-deficient GBs into multiferroic monolayers due to their atomically thin interfacial structure. This synthetic concept that realizes multiferroic and multifunctional oxides in a monolayered geometry through the self-assembly of atomic defects and grain boundary engineering opens a new avenue for promising paradigms of novel functional devices. PMID:25485474

  16. Parameterized electronic description of carbon cohesion in iron grain boundaries.

    PubMed

    Hatcher, Nicholas; Madsen, Georg K H; Drautz, Ralf

    2014-04-01

    We employ a recently developed iron-carbon orthogonal tight-binding model in calculations of carbon in iron grain boundaries. We use the model to evaluate the properties of carbon near and on the Σ5 (3 1 0)[0 0 1] symmetric tilt grain boundary (GB) in iron, and calculations show that a carbon atom lowers the GB energy by 0.29 eV/atom in accordance with DFT. Carbon segregation to the GB is analyzed, and we find an energy barrier of 0.92 eV for carbon to segregate to the carbon-free interface while segregation to a fully filled interface is disfavored. Local volume (via Voronoi tessellation), magnetic, and electronic effects are correlated with atomic energy changes, and we isolate two different mechanisms governing carbon's behavior in iron: a volumetric strain which increases the energy of carbon in interstitial α iron and a non-strained local bonding which stabilizes carbon at the GB. PMID:24651649

  17. Elastic properties of nanostructured materials with layered grain boundary structure

    NASA Astrophysics Data System (ADS)

    Karakasidis, T. E.; Charitidis, C. A.; Skarakis, D.; Chouliaras, F.

    2007-08-01

    Atomistic calculations of the elastic constants for a bulk nanostructured material that consists of a layered structure where alternating layers meet along high angle grain boundaries and where atoms interact via a Lennard-Jones potential are presented. The calculations of the elastic constants were performed in the frame of homogeneous deformations for a wide range of layer widths ranging from 2.24 up to 74.62 nm. The results showed that the relaxation of the atomic structure affects the elastic constants for the cases where more than 5% of atoms are located in the GB region. Also it was found that the way that external stresses are applied on the system affects the values of the obtained elastic properties, with the elastic constants related to the characteristic directions of the grain boundary being the most affected ones. The findings of this work are of interest for the fabrication methods of nanostructured materials, the measurement methods of their elastic properties as well as multiscale modeling schemes of nanostructured materials.

  18. Simultaneous Modeling of Transient Creep and Grain Boundary Sliding

    NASA Astrophysics Data System (ADS)

    Cooper, R. F.; Sundberg, M.

    2009-12-01

    Grain boundary sliding (GBS) has been identified as an important contributor to the plastic deformation of polycrystalline solids. This phenomenon, whether accommodated by grain boundary diffusion or dislocation slip, has implications for rheological behavior and microstructural evolution during creep. Because GBS is not an independent deformation mechanism, but rather acts in kinetic series with some other (typically) rate-limiting process, direct investigation of the precise sliding mechanism(s) is difficult during conventional large-strain creep testing. Direct observations of grain boundary sliding can be obtained, however, by: (1) observing the mechanical response of a polycrystalline solid to an oscillating load as a function of frequency using the internal friction technique, and (2) studying the short duration transient response of a polycrystalline solid to a step-function change in stress. To this end, we have conducted an experimental study of low-frequency (10-2.25grained (d~5μm) aggregate of olivine and orthopyroxene (39 vol%). The attenuation spectra reveal “high-temperature background” behavior at low to moderate frequencies where attenuation diminishes smoothly and mildly with increasing frequency (QG-1 ~ f -0.3). At higher frequencies (f >10-0.5 Hz), the attenuation spectra reveal the onset of an apparent Debye peak in the attenuation spectra, likely due to elastically-accommodated GBS (GBS being rate-limiting). Previous experimental studies have demonstrated that the Andrade viscoelastic model can accurately predict both the transient creep response and

  19. Grain boundary mobility in anion doped MgO

    NASA Technical Reports Server (NTRS)

    Kapadia, C. M.; Leipold, M. H.

    1973-01-01

    Certain anions OH(-), F(-) and Gl(-) are shown to enhance grain growth in MgO. The magnitude of their effect decreases in the order in which the anions are listed and depends on their location (solid-solution, second phase) in the MgO lattice. As most anions exhibit relatively high vapor pressures at sintering temperatures, they retard densification and invariably promote residual porosity. The role of anions on grain growth rates was studied in relation to their effect on pore mobility and pore removal; the atomic process controlling the actual rates was determined from observed kinetics in conjunction with the microstructural features. With respect to controlling mechanisms, the effects of all anions are not the same. OH(-) and F(-) control behavior through creation of a defect structure and a grain boundary liquid phase while Cl(-) promotes matter transport within pores by evaporation-condensation. Studies on an additional anion, S to the minus 2nd power gave results which were no different from undoped MgO, possibly because of evaporative losses during hot pressing. Hence, the effect of sulphur is negligible or undetermined.

  20. Highly conductive grain boundaries in copper oxide thin films

    NASA Astrophysics Data System (ADS)

    Deuermeier, Jonas; Wardenga, Hans F.; Morasch, Jan; Siol, Sebastian; Nandy, Suman; Calmeiro, Tomás; Martins, Rodrigo; Klein, Andreas; Fortunato, Elvira

    2016-06-01

    High conductivity in the off-state and low field-effect mobility compared to bulk properties is widely observed in the p-type thin-film transistors of Cu2O, especially when processed at moderate temperature. This work presents results from in situ conductance measurements at thicknesses from sub-nm to around 250 nm with parallel X-ray photoelectron spectroscopy. An enhanced conductivity at low thickness is explained by the occurrence of Cu(II), which is segregated in the grain boundary and locally causes a conductivity similar to CuO, although the surface of the thick film has Cu2O stoichiometry. Since grains grow with an increasing film thickness, the effect of an apparent oxygen excess is most pronounced in vicinity to the substrate interface. Electrical properties of Cu2O grains are at least partially short-circuited by this effect. The study focuses on properties inherent to copper oxide, although interface effects cannot be ruled out. This non-destructive, bottom-up analysis reveals phenomena which are commonly not observable after device fabrication, but clearly dominate electrical properties of polycrystalline thin films.

  1. Characterization of grain-boundary phases in Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} solid electrolytes

    SciTech Connect

    Kim, Ki Hyun; Hirayama, Tsukasa; Fisher, Craig A.J.; Yamamoto, Kazuo; Sato, Takeshi; Tanabe, Kinuka; Kumazaki, Shota; Iriyama, Yasutoshi; Ogumi, Zempachi

    2014-05-01

    Two types of Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} (LLZ) pellets were prepared containing Al and Si impurities, and their grain boundaries characterized using scanning electron microscopy (SEM) with energy-dispersed X-ray (EDX) elemental mapping, transmission electron microscopy (TEM), selected-area electron diffraction (SAED), electron energy-loss spectroscopy (EELS), and high-resolution transmission electron microscopy (HRTEM). In the LLZ pellets containing a small amount of both Al and Si, the total conductivity and density were found to be greater than that of LLZ containing Al alone. Using EDX and TEM, the Al and Si were confirmed to accumulate predominantly at grain-boundary regions. EELS and SAED were used to determine the presence of crystallites of LiAl{sub 5}O{sub 8} and LiAlSiO{sub 4} in the Al-only and Si and Al containing specimens, respectively. HRTEM observations clarified that in the case of LiAlSiO{sub 4}, nano-sized particles exist within an amorphous phase matrix, with a microstructure similar to that in a glass-ceramic. The presence of grain-boundary phases is shown to greatly affect the grain boundary resistance, in the case of the LiAlSiO4 glass-ceramic-type phase resulting in a noticeable improvement of the total conductivity. - Highlights: • Total conductivity of LLZ improved by inclusion of Al and Si impurities • Presence of the impurities at grain boundaries detected using SEM and TEM • Structure of grain-boundary phases identified using SAED, EELS, and HRTEM • Improved conductivity correlated with formation of LiAlSiO{sub 4} in grain-boundary phase.

  2. A role of fractions of mobile grain boundaries in secondary recrystallization of Fe-Si steels

    SciTech Connect

    Rajmohan, N.; Szpunar, J.A.; Hayakawa, Y.

    1999-08-10

    Grain growth during annealing of polycrystalline materials is influenced by the type of grain boundaries a grain encounters as it grows. Simple computer experiments have been performed to ascertain which type of boundaries are responsible for the abnormal grain growth (AGG) in Fe-3% Si steels. In modeling abnormal grain growth, two different assumptions are used, the first one is that the coincidence site lattice (CSL) boundaries have high mobility and the second is that high energy boundaries are more mobile than other boundaries. The results of the computer experiments support the latter model for abnormal grain growth in Fe-3% Si steels. Finally, the importance of fractions of mobile grain boundaries on the development of Goss texture is discussed.

  3. 3D reconstruction of grains in polycrystalline materials using a tessellation model with curved grain boundaries

    NASA Astrophysics Data System (ADS)

    Šedivý, Ondřej; Brereton, Tim; Westhoff, Daniel; Polívka, Leoš; Beneš, Viktor; Schmidt, Volker; Jäger, Aleš

    2016-06-01

    A compact and tractable representation of the grain structure of a material is an extremely valuable tool when carrying out an empirical analysis of the material's microstructure. Tessellations have proven to be very good choices for such representations. Most widely used tessellation models have convex cells with planar boundaries. Recently, however, a new tessellation model - called the generalised balanced power diagram (GBPD) - has been developed that is very flexible and can incorporate features such as curved boundaries and non-convexity of cells. In order to use a GBPD to describe the grain structure observed in empirical image data, the parameters of the model must be chosen appropriately. This typically involves solving a difficult optimisation problem. In this paper, we describe a method for fitting GBPDs to tomographic image data. This method uses simulated annealing to solve a suitably chosen optimisation problem. We then apply this method to both artificial data and experimental 3D electron backscatter diffraction (3D EBSD) data obtained in order to study the properties of fine-grained materials with superplastic behaviour. The 3D EBSD data required new alignment and segmentation procedures, which we also briefly describe. Our numerical experiments demonstrate the effectiveness of the simulated annealing approach (compared to heuristic fitting methods) and show that GBPDs are able to describe the structures of polycrystalline materials very well.

  4. Long Lifetime Hole Traps at Grain Boundaries in CdTe Thin-Film Photovoltaics.

    PubMed

    Mendis, B G; Gachet, D; Major, J D; Durose, K

    2015-11-20

    A novel time-resolved cathodoluminescence method, where a pulsed electron beam is generated via the photoelectric effect, is used to probe individual CdTe grain boundaries. Excitons have a short lifetime (≤100 ps) within the grains and are rapidly quenched at the grain boundary. However, a ~47 meV shallow acceptor, believed to be due to oxygen, can act as a long lifetime hole trap, even at the grain boundaries where their concentration is higher. This provides direct evidence supporting recent observations of hopping conduction across grain boundaries in highly doped CdTe at low temperature. PMID:26636877

  5. Long Lifetime Hole Traps at Grain Boundaries in CdTe Thin-Film Photovoltaics

    NASA Astrophysics Data System (ADS)

    Mendis, B. G.; Gachet, D.; Major, J. D.; Durose, K.

    2015-11-01

    A novel time-resolved cathodoluminescence method, where a pulsed electron beam is generated via the photoelectric effect, is used to probe individual CdTe grain boundaries. Excitons have a short lifetime (≤100 ps ) within the grains and are rapidly quenched at the grain boundary. However, a ˜47 meV shallow acceptor, believed to be due to oxygen, can act as a long lifetime hole trap, even at the grain boundaries where their concentration is higher. This provides direct evidence supporting recent observations of hopping conduction across grain boundaries in highly doped CdTe at low temperature.

  6. Modeling of stresses at grain boundaries with respect to occurrence of stress corrosion cracking

    SciTech Connect

    Kozaczek, K.J.; Sinharoy, A.; Ruud, C.O.; McIlree, A.R.

    1995-12-31

    The distributions of elastic stresses/strains in the grain boundary regions were studied by the analytical and the finite element models. The grain boundaries represent the sites where stress concentration occurs as a result of discontinuity of elastic properties across the grain boundary and the presence of second phase particles elastically different from the surrounding matrix grains. A quantitative analysis of those stresses for steels and nickel based alloys showed that the stress concentrations in the grain boundary regions are high enough to cause a local microplastic deformation even when the material is in the macroscopic elastic regime. The stress redistribution as a result of such a plastic deformation was discussed.

  7. Microstructure evolution and grain refinement of Ti-6Al-4V alloy by laser shock processing

    NASA Astrophysics Data System (ADS)

    Ren, X. D.; Zhou, W. F.; Liu, F. F.; Ren, Y. P.; Yuan, S. Q.; Ren, N. F.; Xu, S. D.; Yang, T.

    2016-02-01

    Microstructure evolution and grain refinement of Ti-6Al-4V alloy after laser shock processing (LSP) are systematically investigated in this paper. Laser shock waves were induced by a Q-switched Nd:YAG laser system operated with a wave-length of 1064 nm and 10 ns pulse width. The microstructures of LSP samples were characterized by scanning electron microscopy (SEM) and transmission electron microscope (TEM). Present results indicate that the surface hardness of samples subjected to LSP impacts has significantly improved. Multidirectional twin intersections and dislocation movements lead to grain subdivision in α phase with ultra-high plastic deformation. High-density dislocations are found in β phase. Multidirectional twin intersections and division of sub-grain boundaries play an important role in the grain refinement of Ti-6Al-4V alloy under LSP loading conditions.

  8. Dependence of grain boundary chemistry on the irradiation dose in low activation ferritics

    NASA Astrophysics Data System (ADS)

    Kimura, A.; Charlot, L. A.; Gelles, D. S.; Jones, R. H.

    1994-09-01

    Grain boundary chemistries in low activation 9%Cr-2%Mn-1%W and 12%Cr-6%Mn-1%W steels were measured by means of Auger electron spectroscopy (AES) after irradiations in the FFTF/MOTA at 638 K up to doses of 10 and 25 dpa. In 12%Cr-6%Mn-1%W steel, grain boundary concentration of Si increased with an increase in the irradiation dose from 10 to 25 dpa. Segregation of Mn, however, appeared to saturate or even decreased with the increase. The average size of grain boundary precipitates was increased during the irradiation from 10 to 25 dpa. It is considered that beyond the 10 dpa irradiation, Mn-rich precipitates at grain boundaries absorb Mn atoms segregated at grain boundaries, resulting in the growth of grain boundary precipitates and the reduction of segregated Mn atoms in elemental form at grain boundaries. It is possible that Si atoms which may compete site with Mn atoms at grain boundaries begin to segregate at grain boundaries. In contrast, no significant change in grain boundary chemistry was recognized in 9%Cr-2%Mn-1%W alloy with the increase in irradiation dose from 10 to 25 dpa.

  9. Grain boundary premelting and activated sintering in binary refractory alloys

    NASA Astrophysics Data System (ADS)

    Shi, Xiaomeng

    Quasi-liquid intergranular film (IGF) which has been widely observed in ceramic systems can persist into sub-solidus region whereby an analogy to Grain boundary (GB) premelting can be made. In this work, a grain boundary (GB) premelting/prewetting model in a metallic system was firstly built based on the Benedictus' model and computational thermodynamics, predicting that GB disordering can start at 60-85% of the bulk solidus temperatures in selected systems. This model quantitatively explains the long-standing mystery of subsolidus activated sintering in W-Pd, W-Ni, W-Co, W-Fe and W-Cu, and it has broad applications for understanding GB-controlled transport kinetics and physical properties. Furthermore, this study demonstrates the necessity of developing GB phase diagrams as a tool for materials design. Subsequently, Grain boundary (GB) wetting and prewetting in Ni-doped Mo are systematically evaluated via characterizing well-quenched specimens and thermodynamic modeling. In contrast to prior reports, the delta-NiMo phase does not wet Mo GBs in the solid state. In the solid-liquid two-phase region, the Ni-rich liquid wets Mo GBs completely. Furthermore, high-resolution transmission electron microscopy demonstrates that nanometer-thick quasi-liquid IGFs persist at GBs into the single-phase region where the bulk liquid phase is no longer stable; this is interpreted as a case of GB prewetting. An analytical thermodynamic model is developed and validated, and this model can be extended to other systems. Furthermore, the analytical model was refined based upon Beneditus' model with correction in determining interaction contribution of interfacial energy. A calculation-based GB phase diagram for Ni-Mo binary system was created and validated by comparing with GB diffusivities determined through a series of controlled sintering experiments. The dependence of GB diffusivity on doping level and temperature was examined and compared with model-predicted GB phase diagram. The

  10. Grain Boundary Diffusion of Sulfur in MgO

    NASA Astrophysics Data System (ADS)

    Watson, H. C.; Watson, E. B.

    2013-12-01

    From being a candidate light element in the Earth's core to recording biosignatures on the surface, sulfur is a minor, but critical, element throughout the Earth. A deeper understanding the behaviour of sulfur under a wide scope of Earth relevant conditions will provide insight into geochemical cycles and reservoirs from the crust to the core. Sulfur isotope ratios in particular may be used to record specific geochemical processes such as ongoing core/mantle interaction, as well as shallower processes including cycling between the atmosphere/hydrosphere and lithosphere. The mobility of sulfur under these conditions will affect the reliability of using observed signatures to distinguish past processes and events. Grain boundary diffusion has often been shown to be orders of magnitude more rapid than diffusion through the crystal lattice of many materials. This effect is particularly important in cases where the diffusant is incompatible in the crystal lattice, and thus resides predominantly on grain boundaries. This is the case for sulfur and many of the minerals that comprise the interior of the Earth. If S diffusion is fast enough, the retention of some pristine signatures could be compromised. In other cases fast diffusion may allow for detection of signatures at large distances from their original source, as suggested by [1]. Experiments have been conducted in a piston-cylinder device at 1GPa and temperatures ranging from 1100°C to 1500°C to determine the rate of S grain boundary diffusion in an MgO matrix. A source-sink method similar to that used by [1] was employed using either FeS or FeS2 as a source and Mo foil as a sink separated by up to 3mm of pure MgO polycrystalline matrix. The foil sink was analyzed by electron microprobe and laser ablation ICP-MS for S content. Preliminary results show substantial diffusion of S through the MgO matrix. The results from these experiments, potential applications, and relevant numerical simulations will be presented

  11. Grain Boundary Plane Orientation Fundamental Zones and Structure-Property Relationships

    PubMed Central

    Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

    2015-01-01

    Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to the strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries. PMID:26498715

  12. Grain boundary plane orientation fundamental zones and structure-property relationships

    DOE PAGESBeta

    Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

    2015-10-26

    Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to themore » strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.« less

  13. Grain boundary plane orientation fundamental zones and structure-property relationships

    SciTech Connect

    Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

    2015-10-26

    Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to the strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.

  14. Determining Projections of Grain Boundaries from Diffraction Data in Transmission Electron Microscope.

    PubMed

    Kiss, Ákos K; Lábár, János L

    2016-06-01

    Grain boundaries (GB) are characterized by disorientation of the neighboring grains and the direction of the boundary plane between them. A new approach presented here determines the projection of GB that can be used to determine the latter one. The novelty is that an additional parameter of GB is quantified in addition to the ones provided by the orientation maps, namely the width of the projection of the GB is measured from the same set of diffraction patterns that were recorded for the orientation map, without the need to take any additional images. The diffraction patterns are collected in nanobeam diffraction mode in a transmission electron microscope, pixel-by-pixel, from an area containing two neighboring grains and the boundary between them. In our case, the diffraction patterns were recorded using the beam scanning function of a commercially available system (ASTAR). Our method is based on non-negative matrix factorization applied to the mentioned set of diffraction patterns. The method is encoded in a MATLAB environment, making the results easy to interpret and visualize. The measured GB-projection width is used to determine the orientation of the GB-plane, as given in the study by Kiss et al. PMID:27074103

  15. Grain Boundary Passivation of Multicrystalline Silicon Using Hydrogen Sulfide as a Sulfur Source

    NASA Astrophysics Data System (ADS)

    Saha, Arunodoy

    Hydrogen sulfide (H2S) has been identified as a potential ingredient for grain boundary passivation of multicrystalline silicon. Sulfur is already established as a good surface passivation material for crystalline silicon (c-Si). Sulfur can be used both from solution and hydrogen sulfide gas. For multicrystalline silicon (mc-Si) solar cells, increasing efficiency is a major challenge because passivation of mc-Si wafers is more difficult due to its randomly orientated crystal grains and the principal source of recombination is contributed by the defects in the bulk of the wafer and surface. In this work, a new technique for grain boundary passivation for multicrystalline silicon using hydrogen sulfide has been developed which is accompanied by a compatible Aluminum oxide (Al2O3) surface passivation. Minority carrier lifetime measurement of the passivated samples has been performed and the analysis shows that success has been achieved in terms of passivation and compared to already existing hydrogen passivation, hydrogen sulfide passivation is actually better. Also the surface passivation by Al 2O3 helps to increase the lifetime even more after post-annealing and this helps to attain stability for the bulk passivated samples. Minority carrier lifetime is directly related to the internal quantum efficiency of solar cells. Incorporation of this technique in making mc-Si solar cells is supposed to result in higher efficiency cells. Additional research is required in this field for the use of this technique in commercial solar cells.

  16. Effects of grain size and grain boundary on critical current density of high T(sub c) superconducting oxides

    NASA Technical Reports Server (NTRS)

    Zhao, Y.; Zhang, Q. R.; Zhang, H.

    1990-01-01

    By means of adding impurity elements in high T sub c oxides, the effects were studied of grain size and grain boundary on the critical current density of the following systems: YBa2Cu3O(7-y) and Bi-Pr-Sr-Ca-Cu-O. In order to only change the microstructure instead of the superconductivity of the grains in the samples, the impurity elements were added into the systems in terms of the methods like this: (1) substituting Y with the lanthanide except Pr, Ce, and Tb in YBa2Cu3O(7-y) system to finning down grains in the samples, therefore, the effect can be investigated of the grain size on the critical current density of 1:2:3 compounds; (2) mixing the high T sub c oxides with the metal elements, such as Ag, according to the composition of (high T sub c oxide)1-xAgx to metallize the grain boundaries in the samples, studying the effect of the electric conductivity of the grain boundaries on the critical current density; (3) adding SiO2, PbO2, and SnO2 into the high T sub c oxide to form impurity phases in the grain boundaries, trying to find out the effects of the impurity phases or metalloid grain boundaries on the critical current density of the high T sub c superconductors. The experimental results indicate that in the case of of the presence of the metalloid grain boundaries finning down grains fails to enhance the j sub c, but restrains it strongly, the granular high T sub c superconductors with the small size grains coupled weakly is always the low j sub c system.

  17. The favourable large misorientation angle grain boundaries in graphene

    NASA Astrophysics Data System (ADS)

    Zhang, Xiuyun; Xu, Ziwei; Yuan, Qinghong; Xin, John; Ding, Feng

    2015-11-01

    A grain boundary (GB) in graphene is a linear defect between two specifically oriented graphene edges, whose title angles are denoted as θ1 and θ2, respectively. Here we present a systematic theoretical study on the structure and stability of GBs in graphene as a function of the misorientation angle, Φ = (θ1 - θ2) and the GB orientation in multi-crystalline graphene, which is denoted by Θ = (θ1 + θ2). It is surprising that although the number of disorders of the GB, i.e., the pentagon-heptagon pairs (5|7s), reaches the maximum at Φ ~ 30°, the GB formation energy versus the Φ curve reaches a local minimum. The subsequent M-shape of the Efvs. the Φ curve is due to the strong cancellation of the local strains around 5|7 pairs by the ``head-to-tail'' formation. This study successfully explains many previously observed experimental puzzles, such as the multimodal distribution of GBs and the abundance of GB misorientation angles of ~30°. Besides, this study also showed that the formation energy of GBs is less sensitive to Θ, although the twin boundaries are slightly more stable than others.A grain boundary (GB) in graphene is a linear defect between two specifically oriented graphene edges, whose title angles are denoted as θ1 and θ2, respectively. Here we present a systematic theoretical study on the structure and stability of GBs in graphene as a function of the misorientation angle, Φ = (θ1 - θ2) and the GB orientation in multi-crystalline graphene, which is denoted by Θ = (θ1 + θ2). It is surprising that although the number of disorders of the GB, i.e., the pentagon-heptagon pairs (5|7s), reaches the maximum at Φ ~ 30°, the GB formation energy versus the Φ curve reaches a local minimum. The subsequent M-shape of the Efvs. the Φ curve is due to the strong cancellation of the local strains around 5|7 pairs by the ``head-to-tail'' formation. This study successfully explains many previously observed experimental puzzles, such as the multimodal

  18. Grain boundary engineering for improved thin silicon photovoltaics.

    PubMed

    Raghunathan, Rajamani; Johlin, Eric; Grossman, Jeffrey C

    2014-09-10

    In photovoltaic devices, the bulk disorder introduced by grain boundaries (GBs) in polycrystalline silicon is generally considered to be detrimental to the physical stability and electronic transport of the bulk material. However, at the extremum of disorder, amorphous silicon is known to have a beneficially increased band gap and enhanced optical absorption. This study is focused on understanding and utilizing the nature of the most commonly encountered Σ3 GBs, in an attempt to balance incorporation of the advantageous properties of amorphous silicon while avoiding the degraded electronic transport of a fully amorphous system. A combination of theoretical methods is employed to understand the impact of ordered Σ3 GBs on the material properties and full-device photovoltaic performance. PMID:24963798

  19. Band-Gap Engineering of Carbon Nanotubes with Grain Boundaries

    SciTech Connect

    Wang, Zhiguo; Zhou, Yungang; Zhang, Yanwen; Gao, Fei

    2012-01-26

    Structure and electronic properties of carbon nanotubes (CNTs) with grain boundaries (GBs) are investigated using density-functional calculations, where the GBs parallel and perpendicular to the tube axis are considered. Simulation results show that the GBs have a great effect on the electronic properties of the CNTs. For the GBs along the tube axis, the CNTs are narrow or zero band gap (<0.16 eV) materials, independent of the misorientation angle and diameter. For the GBs perpendicular to the tube axis, localized electronic states appear within the GBs regions, leading to a larger band gap of up to 0.6 eV. It is convenient to transport and localize the electrons and holes by engineering the GBs. These findings are of great significance for developing carbon-based nanomaterials and electronic devices.

  20. AB INITIO STUDY OF GRAIN BOUNDARY PROPERTIES OF TUNGSTEN ALLOYS

    SciTech Connect

    Setyawan, Wahyu; Kurtz, Richard J.

    2012-04-17

    Density functional theory was employed to investigate the grain boundary (GB) property of W-TM alloys (TM: fifth and sixth row transition metals). GB strengthening was found for Hf, Ta, Nb, Ru, Re, Os and Ir for 27{l_brace}525{r_brace} and to a lesser degree for 11{l_brace}323{r_brace}. Lower valence solutes strengthen the GB at certain substitutional sites, while higher valence elements enforce it at other positions. For 3{l_brace}112{r_brace}, the alloys exhibit reduced cleavage energies. Hence, allowing with TMs increases the GB cohesion more effectively for large-angle GBs whose cleavage energy is, in general, inherently lower than the low-angle ones. Electron density analysis elucidates the mechanism of charge addition or depletion of the GB bonding region upon TM substitution at various positions leading to stronger or weaker intergranular cohesion, respectively.

  1. Band-Gap Engineering of Carbon Nanotubes with Grain Boundaries

    SciTech Connect

    Wang, Zhiguo; Zhou, Yungang; Zhang, Yanwen; Gao, Fei

    2011-01-01

    Structure and electronic properties of carbon nanotubes (CNTs) with grain boundaries (GBs) are investigated using density-functional calculations, where the GBs parallel and perpendicular to the tube axis are considered. Simulation results show that the GBs have a great effect on the electronic properties of the CNTs. For the GBs along the tube axis, the CNTs are narrow or zero band gap (<0.16 eV) materials, independent of the misoritentaion angle and diameter. For the GBs perpendicular to the tube axis, localized electronic states appear within the GBs regions, leading to a larger band gap of up to 0.6 eV. It is convenient to transport and localize the electrons and holes by engineering the GBs. These findings are of great significance for developing carbon-based nanomaterials and electronic devices.

  2. Ab initio calculations of grain boundaries in bcc metals

    NASA Astrophysics Data System (ADS)

    Scheiber, Daniel; Pippan, Reinhard; Puschnig, Peter; Romaner, Lorenz

    2016-03-01

    In this study, we compute grain boundary (GB) properties for a large set of GBs in bcc transition metals with a special focus on W, Mo and Fe using ab initio density functional theory (DFT) and semi-empirical second nearest neighbour modified embedded atom method (2NN-MEAM) potentials. The GB properties include GB energies, surface energies, GB excess volume and work of separation, which we analyse and then compare to experimental data. We find that the used 2NN-MEAM potentials can predict general trends of GB properties, but do not always reproduce the GB ground state structure and energy found with DFT. In particular, our results explain the experimental finding that W and Mo prefer intergranular fracture, while other bcc metals prefer transgranular cleavage.

  3. Grain-boundary layering transitions and phonon engineering

    NASA Astrophysics Data System (ADS)

    Rickman, J. M.; Harmer, M. P.; Chan, H. M.

    2016-09-01

    We employ semi-grand canonical Monte Carlo simulation to investigate layering transitions at grain boundaries in a prototypical binary alloy. We demonstrate the existence of such transitions among various interfacial states and examine the role of elastic fields in dictating state equilibria. The results of these studies are summarized in the form of diagrams that highlight interfacial state coexistence in this system. Finally, we examine the impact of layering transitions on the phononic properties of the system, as given by the specific heat and, by extension, the thermal conductivity. Thus, it is suggested that by inducing interfacial layering transitions via changes in temperature or pressure, one can thereby engineer thermodynamic and transport properties in materials.

  4. Calculated Resistances of Single Grain Boundaries in Copper

    NASA Astrophysics Data System (ADS)

    César, Mathieu; Liu, Dongping; Gall, Daniel; Guo, Hong

    2014-10-01

    The resistance of copper grain boundaries (GBs) is calculated systematically through a full atomistic quantum approach. A set of twin GBs, including the coherent twin GB, is generated by density functional theory (DFT) total energy relaxation starting from the coincidence site lattice (CSL) model. The atomic structure of the GBs is used to construct two-probe transport junctions for quantum-transport analysis by carrying out DFT within the Green's function formalism. The specific resistivity calculated for the coherent twin GB is found to be quantitatively consistent with the available experimental and theoretical data. The specific resistivity and reflection coefficient of other more complex GBs are predicted. The interfacial energy density and specific resistivity are both found to inversely relate with the planar density of coincidence sites. Comparison of our calculated specific resistivities and reflection coefficients with the corresponding GB-averaged experimental quantities shines light on the microstructure of the samples.

  5. Effect of Initial Grain Size on Microstructure and Mechanical Properties of Extruded Mg-9Al-0.6Zn Alloy

    NASA Astrophysics Data System (ADS)

    Park, Sung Hyuk; Bae, Jun Ho; Kim, Sang-Hoon; Yoon, Jonghun; You, Bong Sun

    2015-12-01

    The effect of initial grain size on the microstructural evolution and tensile properties of an extruded Mg-9Al-0.6Zn alloy was investigated using homogenized billets with grain sizes of 411 and 87 μm. It is found that although dynamically recrystallized (DRXed) grains remain the same size regardless of the initial grain size, a finer-grained billet results in a significant reduction of the size and area fraction of un-DRXed grains through an increase in grain boundaries capable of acting as nucleation sites for DRX during hot extrusion. This increase in the fraction of DRXed grains, combined with more precipitates, improves the tensile yield strength of the extruded alloy. The elongation is also significantly improved, as the reduction in unDRXed grains suppresses the formation of twins that cause micro-cracks. This increased ductility subsequently results in an increase in ultimate tensile strength through continuous strain hardening.

  6. B-type olivine fabric induced by grain boundary sliding

    NASA Astrophysics Data System (ADS)

    Précigout, Jacques; Hirth, Greg

    2014-06-01

    Mineral Lattice Preferred Orientation (LPO) in naturally deformed peridotite is typically interpreted to result from the motion of intra-crystalline dislocations during dislocation creep. The degree of mineral alignment (fabric strength) is often assumed to increase with increasing finite strain. Here, we document olivine LPOs in peridotites in a kilometer-scale mantle shear zone in the Ronda massif (Spain) that demonstrate a transition from a flow-parallel [100]-axis LPO (A-type fabric) to a flow-normal [100]-axis LPO (B-type fabric). We conclude that the B-type fabric in the Ronda peridotite results from the enhancement of grain boundary sliding (GBS) with decreasing grain size, rather than a change in the dominant dislocation slip system because: (1) dislocation sub-structures remain consistent with the A-type slip system in all samples; (2) the fabric transition correlates with decreasing fabric strength despite increasing finite strain; (3) the analysis of deformation conditions in Ronda is inconsistent with the experimental conditions, including water content, inferred to promote the dominance of (010)[001] slip in laboratory samples, and (4) our observations are supported by experiments that document B-type fabric in olivine aggregates where deformation involves a component of GBS. Our results have important implications for interpreting the rheological properties of shear zones and upper mantle structures via micro-structural and seismic observations.

  7. Phonon thermal transport through tilt grain boundaries in strontium titanate

    SciTech Connect

    Zheng, Zexi; Chen, Xiang; Yang, Shengfeng; Xiong, Liming; Chen, Youping; Deng, Bowen; Chernatynskiy, Aleksandr

    2014-08-21

    In this work, we perform nonequilibrium molecular dynamics simulations to study phonon scattering at two tilt grain boundaries (GBs) in SrTiO{sub 3}. Mode-wise energy transmission coefficients are obtained based on phonon wave-packet dynamics simulations. The Kapitza conductance is then quantified using a lattice dynamics approach. The obtained results of the Kapitza conductance of both GBs compare well with those obtained by the direct method, except for the temperature dependence. Contrary to common belief, the results of this work show that the optical modes in SrTiO{sub 3} contribute significantly to phonon thermal transport, accounting for over 50% of the Kapitza conductance. To understand the effect of the GB structural disorder on phonon transport, we compare the local phonon density of states of the atoms in the GB region with that in the single crystalline grain region. Our results show that the excess vibrational modes introduced by the structural disorder do not have a significant effect on phonon scattering at the GBs, but the absence of certain modes in the GB region appears to be responsible for phonon reflections at GBs. This work has also demonstrated phonon mode conversion and simultaneous generation of new modes. Some of the new modes have the same frequency as the initial wave packet, while some have the same wave vector but lower frequencies.

  8. Recombination by grain-boundary type in CdTe

    SciTech Connect

    Moseley, John Ahrenkiel, Richard K.; Metzger, Wyatt K.; Moutinho, Helio R.; Guthrey, Harvey L.; Al-Jassim, Mowafak M.; Paudel, Naba; Yan, Yanfa

    2015-07-14

    We conducted cathodoluminescence (CL) spectrum imaging and electron backscatter diffraction on the same microscopic areas of CdTe thin films to correlate grain-boundary (GB) recombination by GB “type.” We examined misorientation-based GB types, including coincident site lattice (CSL) Σ = 3, other-CSL (Σ = 5–49), and general GBs (Σ > 49), which make up ∼47%–48%, ∼6%–8%, and ∼44%–47%, respectively, of the GB length at the film back surfaces. Statistically averaged CL total intensities were calculated for each GB type from sample sizes of ≥97 GBs per type and were compared to the average grain-interior CL intensity. We find that only ∼16%–18% of Σ = 3 GBs are active non-radiative recombination centers. In contrast, all other-CSL and general GBs are observed to be strong non-radiative centers and, interestingly, these GB types have about the same CL intensity. Both as-deposited and CdCl{sub 2}-treated films were studied. The CdCl{sub 2} treatment reduces non-radiative recombination at both other-CSL and general GBs, but GBs are still recombination centers after the CdCl{sub 2} treatment.

  9. Recombination by grain-boundary type in CdTe

    NASA Astrophysics Data System (ADS)

    Moseley, John; Metzger, Wyatt K.; Moutinho, Helio R.; Paudel, Naba; Guthrey, Harvey L.; Yan, Yanfa; Ahrenkiel, Richard K.; Al-Jassim, Mowafak M.

    2015-07-01

    We conducted cathodoluminescence (CL) spectrum imaging and electron backscatter diffraction on the same microscopic areas of CdTe thin films to correlate grain-boundary (GB) recombination by GB "type." We examined misorientation-based GB types, including coincident site lattice (CSL) Σ = 3, other-CSL (Σ = 5-49), and general GBs (Σ > 49), which make up ˜47%-48%, ˜6%-8%, and ˜44%-47%, respectively, of the GB length at the film back surfaces. Statistically averaged CL total intensities were calculated for each GB type from sample sizes of ≥97 GBs per type and were compared to the average grain-interior CL intensity. We find that only ˜16%-18% of Σ = 3 GBs are active non-radiative recombination centers. In contrast, all other-CSL and general GBs are observed to be strong non-radiative centers and, interestingly, these GB types have about the same CL intensity. Both as-deposited and CdCl2-treated films were studied. The CdCl2 treatment reduces non-radiative recombination at both other-CSL and general GBs, but GBs are still recombination centers after the CdCl2 treatment.

  10. Microprobe Evaluations of Grain Boundary Segregation in KM4 and IN100

    NASA Technical Reports Server (NTRS)

    Gabb, T. P.; Smith, J. W.

    2001-01-01

    Turbine disk alloys subjected to fatigue cycles with dwells at high temperatures and stresses can fail by cracking along grain boundaries. This could be due to concentrated creep deformation or environmental attack at grain boundaries. It would be important to identify any chemical segregation along grain boundaries to aid understanding of this intergranular failure mode. The objective of this study was to evaluate the degree of chemical segregation present at the grain boundaries of two disk alloys, KM4 and IN 100. An electron microprobe employing wavelength dispersive x-ray chemical analyses was used to characterize the chemistry along multiple grain boundaries in metallographically prepared samples of each alloy. Some degrees of boron, chromium, and cobalt enrichment of grain boundaries were observed in each alloy.

  11. Migration mechanism of a GaN bicrystalline grain boundary as a model system

    PubMed Central

    Lee, Sung Bo; Yoo, Seung Jo; Kim, Young-Min; Kim, Jin-Gyu; Han, Heung Nam

    2016-01-01

    Using in situ high-resolution transmission electron microscopy, we have explored migration mechanism of a grain boundary in a GaN bicrystal as a model system. During annealing at 500 °C, the grain-boundary region underwent a decrease in thickness, which occurred by decomposition or sublimation of GaN during annealing at 500 °C coupled with electron-beam sputtering. The decrease in thickness corresponds to an increase in the driving force for migration, because the migration of the grain boundary was driven by the surface energy difference. As the driving force increased with annealing time, the grain-boundary morphology turned from atomically smooth to rough, which is characterized by kinetic roughening. The observations indicate that a grain boundary exhibits a nonlinear relationship between driving force for migration and migration velocity, in discord with the general presumption that a grain boundary follows a linear relationship. PMID:27210538

  12. Migration mechanism of a GaN bicrystalline grain boundary as a model system.

    PubMed

    Lee, Sung Bo; Yoo, Seung Jo; Kim, Young-Min; Kim, Jin-Gyu; Han, Heung Nam

    2016-01-01

    Using in situ high-resolution transmission electron microscopy, we have explored migration mechanism of a grain boundary in a GaN bicrystal as a model system. During annealing at 500 °C, the grain-boundary region underwent a decrease in thickness, which occurred by decomposition or sublimation of GaN during annealing at 500 °C coupled with electron-beam sputtering. The decrease in thickness corresponds to an increase in the driving force for migration, because the migration of the grain boundary was driven by the surface energy difference. As the driving force increased with annealing time, the grain-boundary morphology turned from atomically smooth to rough, which is characterized by kinetic roughening. The observations indicate that a grain boundary exhibits a nonlinear relationship between driving force for migration and migration velocity, in discord with the general presumption that a grain boundary follows a linear relationship. PMID:27210538

  13. First-principles study of the effect of phosphorus on nickel grain boundary

    SciTech Connect

    Liu, Wenguan; Ren, Cuilan; Han, Han E-mail: xuhongjie@sinap.ac.cn; Zou, Yang; Zhou, Xingtai; Huai, Ping; Xu, Hongjie E-mail: xuhongjie@sinap.ac.cn; Tan, Jie

    2014-01-28

    Based on first-principles quantum-mechanical calculations, the impurity-dopant effects of phosphorus on Σ5(012) symmetrical tilt grain boundary in nickel have been studied. The calculated binding energy suggests that phosphorus has a strong tendency to segregate to the grain boundary. Phosphorus forms strong and covalent-like bonding with nickel, which is beneficial to the grain boundary cohesion. However, a too high phosphorus content can result in a thin and fragile zone in the grain boundary, due to the repulsion between phosphorus atoms. As the concentration of phosphorus increases, the strength of the grain boundary increases first and then decreases. Obviously, there exists an optimum concentration for phosphorus segregation, which is consistent with observed segregation behaviors of phosphorus in the grain boundary of nickel. This work is very helpful to understand the comprehensive effects of phosphorus.

  14. Migration mechanism of a GaN bicrystalline grain boundary as a model system

    NASA Astrophysics Data System (ADS)

    Lee, Sung Bo; Yoo, Seung Jo; Kim, Young-Min; Kim, Jin-Gyu; Han, Heung Nam

    2016-05-01

    Using in situ high-resolution transmission electron microscopy, we have explored migration mechanism of a grain boundary in a GaN bicrystal as a model system. During annealing at 500 °C, the grain-boundary region underwent a decrease in thickness, which occurred by decomposition or sublimation of GaN during annealing at 500 °C coupled with electron-beam sputtering. The decrease in thickness corresponds to an increase in the driving force for migration, because the migration of the grain boundary was driven by the surface energy difference. As the driving force increased with annealing time, the grain-boundary morphology turned from atomically smooth to rough, which is characterized by kinetic roughening. The observations indicate that a grain boundary exhibits a nonlinear relationship between driving force for migration and migration velocity, in discord with the general presumption that a grain boundary follows a linear relationship.

  15. Grain boundary oxidation and its effects on high temperature fatigue life

    NASA Technical Reports Server (NTRS)

    Liu, H. W.; Oshida, Yoshiki

    1986-01-01

    Fatigue lives at elevated temperatures are often shortened by creep and/or oxidation. Creep causes grain boundary void nucleation and grain boundary cavitation. Grain boundary voids and cavities will accelerate fatigue crack nucleation and propagation, and thereby shorten fatigue life. The functional relationships between the damage rate of fatigue crack nucleation and propagation and the kinetic process of oxygen diffusion depend on the detailed physical processes. The kinetics of grain boundary oxidation penetration was investigated. The statistical distribution of grain boundary penetration depth was analyzed. Its effect on high temperature fatigue life are discussed. A model of intermittent micro-ruptures of grain boundary oxide was proposed for high temperature fatigue crack growth. The details of these studies are reported.

  16. The effect of strain on grains and grain boundaries in YBa2Cu3O7-δ coated conductors

    NASA Astrophysics Data System (ADS)

    van der Laan, D. C.; Haugan, T. J.; Barnes, P. N.; Abraimov, D.; Kametani, F.; Larbalestier, D. C.; Rupich, M. W.

    2010-01-01

    The role of grains and grain boundaries in producing reversible strain effects on the transport current critical current density (Jc) of YBa2Cu3O7-δ (YBCO) coated conductors that are produced with metal-organic deposition (MOD) was investigated. The strain (ɛ) dependence of Jc for full-width coated conductors is compared with that for samples in which the current transport was limited to a few or single grain boundaries by cutting narrow tracks with a laser or focused ion beam, as well as with thin films deposited on bicrystalline SrTiO3 substrates by use of pulsed-laser deposition (PLD). Our results show that the dependences of Jc on ɛ for the grains and for the grain boundaries from the two kinds of YBCO samples can be expressed by the same function, however with a greater effective tensile strain at the grain boundaries than in the grains. The really striking result is that the grain boundary strain is 5-10 times higher for grain boundaries of in situ PLD grown bicrystals as compared to the aperiodic, meandered, nonplanar grain boundaries that develop in ex situ grown MOD-YBCO in the coated conductor of this study. Work partially supported by NIST, a US government agency, not subject to US copyright. Certain commercial materials are referred to in this paper to foster understanding. Such identification does not imply recommendation or endorsement by NIST, nor does it imply that the materials identified are necessary the best available for the purpose.

  17. The favourable large misorientation angle grain boundaries in graphene.

    PubMed

    Zhang, Xiuyun; Xu, Ziwei; Yuan, Qinghong; Xin, John; Ding, Feng

    2015-12-21

    A grain boundary (GB) in graphene is a linear defect between two specifically oriented graphene edges, whose title angles are denoted as θ1 and θ2, respectively. Here we present a systematic theoretical study on the structure and stability of GBs in graphene as a function of the misorientation angle, Φ = (θ1-θ2) and the GB orientation in multi-crystalline graphene, which is denoted by Θ = (θ1 + θ2). It is surprising that although the number of disorders of the GB, i.e., the pentagon-heptagon pairs (5|7s), reaches the maximum at Φ∼ 30°, the GB formation energy versus the Φ curve reaches a local minimum. The subsequent M-shape of the Efvs. the Φ curve is due to the strong cancellation of the local strains around 5|7 pairs by the "head-to-tail" formation. This study successfully explains many previously observed experimental puzzles, such as the multimodal distribution of GBs and the abundance of GB misorientation angles of ∼30°. Besides, this study also showed that the formation energy of GBs is less sensitive to Θ, although the twin boundaries are slightly more stable than others. PMID:26568448

  18. Local and bulk melting of Cu at grain boundaries

    SciTech Connect

    Luo, Shengnian; Han, Li - Bo; An, Qi; Zheng, Lianqing

    2008-01-01

    We investigate gain boundary (GB) melting using molecular dynamics simulations on face-centered-cubic Cu bicrystals with symmetric {l_angle}110{r_angle} tilt grain boundaries. Two representative types of GBs are explored: {Sigma} = 11/(113)/50.48{sup o} (low GB energy) and {Sigma} = 27/(552)/148.41{sup o} (high GB energy). The temperature and temporal evolutions of the Cu bicrystals under stepped heating are characterized in terms of order parameters and diffusion coefficients, as ell as the nucleation and growth of melt. Within the GB region, continuous local melting precedes discontinuous bulk melting, while continuous solid state disordering may precede local melting. Premelting may occur for local melting but not for bulk melting. For {Sigma} = 11/(113)/50.48{sup o}, premelting of the GB region is negligible, and local melting occurs near the thermodynamic melting temperature. The GB region as a whole is superheated by about 13% before its bulk melting. In the case of {Sigma} = 27/(552)/148.41, considerable premelting is observed for local melting, while the bulk melting occurs with negligible superheating. The exact melting behavior of a general GB depends on the GB energy, but is likely bracketed within these two cases.

  19. Grain boundary character distribution and texture evolution during surface energy-driven grain growth in nanocrystalline gold thin films

    NASA Astrophysics Data System (ADS)

    Kobayashi, Shigeaki; Takagi, Hiroki; Watanabe, Tadao

    2013-04-01

    The evolution of grain boundary microstructure during annealing in sputtered gold thin films was investigated on the basis of FEG-SEM/EBSD/OIM analyses of nanocrystalline microstructure, in order to find a clue to the precise control of grain boundary microstructure for development of high performance polycrystalline thin films. Remarkably high fractions of coincidence site lattice (CSL) boundaries with specific Σ values such as Σ1, Σ3, Σ7, Σ13, Σ19 and Σ21 occurred in the gold thin film specimens on Pyrex glass substrate by annealing in air. The occurrence of higher fraction of these specific low-Σ boundaries is probably attributed to the evolution of a very sharp {111}-textures of different degrees which results from the preferential growth of {111}-oriented grains due to surface energy-driven grain growth. The fraction of low-Σ CSL boundaries increased with increasing area fraction of {111}-texture. The grain boundary character distribution in the gold thin film specimens was strongly affected by the annealing atmosphere and substrate materials. The sharpness of {111}-texture in the specimen annealed in low-vacuum was weaker than that in the specimen annealed in air, and an extraordinarily high fraction of Σ3 CSL boundaries occurred. The grain growth of gold thin film specimens on SiO2 glass substrate was much slower than that of specimens on Pyrex glass substrate. The fraction of low-Σ CSL boundaries observed for the gold thin film specimens on SiO2 glass substrate was lower than that in the specimens on Pyrex glass substrate. The inverse cubic root Σ dependence of low-Σ CSL boundaries in the gold thin film specimens was discussed in connection with the process of the evolution of grain boundary microstructure.

  20. S–Te Interdiffusion within Grains and Grain Boundaries in CdTe Solar Cells

    DOE PAGESBeta

    Li, C.; Poplawsky, J.; Paudel, N.; Pennycook, T. J.; Haigh, S. J.; Al-Jassim, M. M.; Yan, Y.; Pennycook, S. J.

    2014-09-19

    At the CdTe/CdS interface, a significant Te-S interdiffusion has been found a few nanometers into the grain interiors with scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS). S substitution at Te sites has been directly resolved in CdTe with STEM Z-contrast images. Moreover, when enough S substitutes for Te, a structural transformation from zinc-blende to wurtzite has been observed. Cl segregation has also been found at the interface. STEM electron-beam-induced current (EBIC) shows that the p-n junction occurs a few nm into the CdTe grains, which is consistent with the S diffusion range we observe. The shiftmore » of the p-n junction suggests a buried homo-junction which would help reduce non-radiative recombination at the junction. Meanwhile, long-range S diffusion in CdTe grain boundaries (GBs) has been detected, as well as Te and Cl diffusion in CdS GBs.« less

  1. S–Te Interdiffusion within Grains and Grain Boundaries in CdTe Solar Cells

    SciTech Connect

    Li, C.; Poplawsky, J.; Paudel, N.; Pennycook, T. J.; Haigh, S. J.; Al-Jassim, M. M.; Yan, Y.; Pennycook, S. J.

    2014-09-19

    At the CdTe/CdS interface, a significant Te-S interdiffusion has been found a few nanometers into the grain interiors with scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS). S substitution at Te sites has been directly resolved in CdTe with STEM Z-contrast images. Moreover, when enough S substitutes for Te, a structural transformation from zinc-blende to wurtzite has been observed. Cl segregation has also been found at the interface. STEM electron-beam-induced current (EBIC) shows that the p-n junction occurs a few nm into the CdTe grains, which is consistent with the S diffusion range we observe. The shift of the p-n junction suggests a buried homo-junction which would help reduce non-radiative recombination at the junction. Meanwhile, long-range S diffusion in CdTe grain boundaries (GBs) has been detected, as well as Te and Cl diffusion in CdS GBs.

  2. Pore and grain boundary migration under a temperature gradient: a phase-field model study

    NASA Astrophysics Data System (ADS)

    Biner, S. B.

    2016-03-01

    The collective migration behavior of pores and grain boundaries under a temperature gradient is studied for simple single crystal, bi-crystal and polycrystal configurations with a phase-field model formulism. For simulation of the microstructure of solids, composed of pores and grain boundaries, the results indicate that not only the volume fraction of pores, but also its spatial partitioning between the grain boundary junctions and the grain boundary segments appears to be important. In addition to various physical properties, the evolution kinetics, under given temperature gradients, will be strongly influenced with the initial morphology of a poly-crystalline microstructure.

  3. Pore and grain boundary migration under a temperature gradient: A phase-field model study

    DOE PAGESBeta

    Biner, S. B.

    2016-03-16

    In this study, the collective migration behavior of pores and grain boundaries under a temperature gradient is studied for simple single crystal, bi-crystal and polycrystal configurations with a phase-field model formulism. For simulation of the microstructure of solids, composed of pores and grain boundaries, the results indicate that not only the volume fraction of pores, but also its spatial partitioning between the grain boundary junctions and the grain boundary segments appears to be important. In addition to various physical properties, the evolution kinetics, under given temperature gradients, will be strongly influenced with the initial morphology of a poly-crystalline microstructure.

  4. Chevron Defect at the Intersection of Grain Boundaries with Free Surfaces in Au

    NASA Astrophysics Data System (ADS)

    Radetic, T.; Lançon, F.; Dahmen, U.

    2002-08-01

    We have identified a new defect at the intersection between grain boundaries and surfaces in Au using atomic resolution transmission electron microscopy. At the junction line of 90° <110> tilt grain boundaries of (110)-(001) orientation with the free surface, a small segment of the grain boundary, about 1nm in length, dissociates into a triangular region with a chevronlike stacking disorder and a distorted hcp structure. The structure and stability of these defects are confirmed by atomistic simulations, and we point out the relationship with the one-dimensional incommensurate structure of the grain boundary.

  5. Grain boundaries in CdTe thin film solar cells: a review

    NASA Astrophysics Data System (ADS)

    Major, Jonathan D.

    2016-09-01

    The current state of knowledge on the impact of grain boundaries in CdTe solar cells is reviewed with emphasis being placed on working cell structures. The role of the chemical composition of grain boundaries as well as growth processes are discussed, along with characterisation techniques such as electron beam induced current and cathodoluminescence, which are capable of extracting information on a level of resolution comparable to the size of the grain boundaries. Work which attempts to relate grain boundaries to device efficiency is also assessed and gaps in the current knowledge are highlighted.

  6. Atomic scale study of grain boundary segregation before carbide nucleation in Ni-Cr-Fe Alloys

    NASA Astrophysics Data System (ADS)

    Li, Hui; Xia, Shuang; Liu, Wenqing; Liu, Tingguang; Zhou, Bangxin

    2013-08-01

    Three dimensional chemical information concerning grain boundary segregation before carbide nucleation was characterized by atom probe tomography in two Ni-Cr-Fe alloys which were aged at 500 °C for 0.5 h after homogenizing treatment. B, C and Si atoms segregation at grain boundary in Alloy 690 was observed. B, C, N and P atoms segregation at grain boundary in 304 austenitic stainless steel was observed. C atoms co-segregation with Cr atoms at the grain boundaries both in Alloy 690 and 304 austenitic stainless steel was found, and its effect on the carbide nucleation was discussed. The amount of each segregated element at grain boundaries in the two Ni-Cr-Fe alloys were analyzed quantitatively. Comparison of the grain boundary segregation features of the two Ni-Cr-Fe alloys were carried out based on the experimental results. The impurity and solute atoms segregate inhomogeneously in the same grain boundary both in 304 SS and Alloy 690. The grain boundary segregation tendencies (Sav) are B (11.8 ± 1.4) > P (5.4 ± 1.4) > N (4.7 ± 0.3) > C (3.7 ± 0.4) in 304 SS, and B (6.9 ± 0.9) > C (6.7 ± 0.4) > Si (1.5 ± 0.2) in Alloy 690. Cr atoms may co-segregate with C atoms at grain boundaries before carbide nucleation at the grain boundaries both in 304 SS and Alloy 690. Ni atoms generally deplete at grain boundary both in 304 SS and Alloy 690. The literature shows that the Ni atoms may co-segregate with P atoms at grain boundaries [28], but the P atoms segregation do not leads to Ni segregation in the current study. In the current study, Fe atoms may segregate or deplete at grain boundary in Alloy 690. But Fe atoms generally deplete at grain boundary in 304 SS. B atoms have the strongest grain boundary segregation tendency both in 304 SS and Alloy 690. The grain boundary segregation tendency and Gibbs free energy of B in 304 SS is higher than in Alloy 690. C atoms are easy to segregate at grain boundaries both in 304 SS and Alloy 690. The grain boundary segregation

  7. Domain Wall Motion Across Various Grain Boundaries in Ferroelectric Thin Films

    SciTech Connect

    Marincel, Daniel M.; Zhang, Huairuo; Jesse, Stephen; Belianinov, Alex; Okatan, Mahmut B.; Kalinin, Sergei V.; Rainforth, W. Mark; Reaney, Ian M.; Randall, Clive A.; Trolier-McKinstry, Susan

    2015-03-21

    Domain wall movement at and near engineered 10°, 15°, and 24° tilt and 10° and 30° twist grain boundaries was measured by band excitation piezoresponse force microscopy for Pb(Zr,Ti)O3 films with Zr/Ti ratio of 45/55 and 52/48. A minimum in nonlinear response was observed at the grain boundary for the highest angle twist and tilt grain boundaries, while a maximum in nonlinear response was observed at the 10° tilt grain boundaries. Lastly, the observed nonlinear response was correlated to the domain structure imaged in cross section by transmission electron microscopy.

  8. Domain Wall Motion Across Various Grain Boundaries in Ferroelectric Thin Films

    DOE PAGESBeta

    Marincel, Daniel M.; Zhang, Huairuo; Jesse, Stephen; Belianinov, Alex; Okatan, Mahmut B.; Kalinin, Sergei V.; Rainforth, W. Mark; Reaney, Ian M.; Randall, Clive A.; Trolier-McKinstry, Susan

    2015-03-21

    Domain wall movement at and near engineered 10°, 15°, and 24° tilt and 10° and 30° twist grain boundaries was measured by band excitation piezoresponse force microscopy for Pb(Zr,Ti)O3 films with Zr/Ti ratio of 45/55 and 52/48. A minimum in nonlinear response was observed at the grain boundary for the highest angle twist and tilt grain boundaries, while a maximum in nonlinear response was observed at the 10° tilt grain boundaries. Lastly, the observed nonlinear response was correlated to the domain structure imaged in cross section by transmission electron microscopy.

  9. Chevron defect at the intersection of grain boundaries with free surfaces in Au.

    PubMed

    Radetic, T; Lançon, F; Dahmen, U

    2002-08-19

    We have identified a new defect at the intersection between grain boundaries and surfaces in Au using atomic resolution transmission electron microscopy. At the junction line of 90 degrees <110> tilt grain boundaries of (110)-(001) orientation with the free surface, a small segment of the grain boundary, about 1 nm in length, dissociates into a triangular region with a chevronlike stacking disorder and a distorted hcp structure. The structure and stability of these defects are confirmed by atomistic simulations, and we point out the relationship with the one-dimensional incommensurate structure of the grain boundary. PMID:12190479

  10. Metallographic screening of grain boundary engineered type 304 austenitic stainless steel

    SciTech Connect

    Hanning, F. Engelberg, D.L.

    2014-08-15

    An electrochemical etching method for the identification of grain boundary engineered type 304 austenitic stainless steel microstructures is described. The method can be applied for rapid microstructure screening to complement electron backscatter diffraction analysis. A threshold parameter to identify grain boundary engineered microstructure is proposed, and the application of metallographic etching for characterising the degree of grain boundary engineering discussed. - Highlights: • As-received (annealed) and grain boundary engineered microstructures were compared. • Electro-chemical polarisation in nitric acid solutions was carried out. • A metallographic screening method has been developed. • The screening method complements EBSD analysis for microstructure identification.

  11. Effect of thermal cycling on impurity grain boundary segregation in maraging steel

    NASA Astrophysics Data System (ADS)

    Ilyin, A. M.; Tazhibaeva, I. L.; Borisov, B. A.

    2002-12-01

    The paper presents results of Auger spectroscopy of grain boundary elemental composition of maraging steel 11Cr10Ni2TiMo after typical heat treatment followed by thermal cycling. Specimens in the austenitic condition were subjected to aging at 550 °C and to cyclic heat treatment. Afterwards specimens were doped by hydrogen in an electrolytic cell in order to produce grain boundary brittleness. Fracture was performed by tensile loading in an ultrahigh vacuum chamber of a special Auger spectrometer. A noticeable phosphorus grain boundary segregation was observed after aging at 550 °C. A substantial decrease in grain boundary impurity segregation following thermal cycling has been observed.

  12. Microstructural Features Leading to Enhanced Resistance to Grain Boundary Creep Cracking in ALLVAC 718Plus

    NASA Astrophysics Data System (ADS)

    Unocic, Kinga A.; Hayes, Robert W.; Mills, Michael J.; Daehn, Glenn S.

    2010-02-01

    This study focuses on the microstructural features that enhance the resistance of ALLVAC 718Plus to grain boundary creep cracking during testing of samples at 704 °C in both dry and moist air. Fully recrystallized structures were found to be susceptible to brittle grain boundary cracking in both environments. Detailed transmission electron microscopy (TEM) microstructural characterization reveals features that are believed to lead to resistance to grain boundary cracking in the resistant microstructures. It is suggested that dislocation substructures found within the grains of resistant structures compete with the high-angle grain boundaries for oxygen, thereby reducing the concentration of oxygen on the grain boundaries and subsequent embrittlement. In addition, electron backscatter diffraction (EBSD) misorientation maps reveal that special boundaries ( i.e., Σ3 boundaries) resist cracking. This is in agreement with previous findings on the superalloy INCONEL 718. Furthermore, it is observed that cracks propagate along high-angle boundaries. This study also shows that in this case, the presence of delta phase at the grain boundaries does not by itself produce materials that are resistant to grain boundary cracking.

  13. The effect of grain boundary sliding on the rheology of polymineralic rocks: Nature and numerical experiments

    NASA Astrophysics Data System (ADS)

    Nevitt, J. M.; Piazolo, S.; Evans, L.; Toy, V. G.

    2013-12-01

    -rich aggregates. EBSD indicates that the quartz grains have an average grain size of 7 μm and possess a weak CPO. The prevalence of very fine grained material within the second sample suggests that grain boundary sliding (GBS) played an important role in the deformation. In this case, the weak CPO of quartz could have developed if one particular crystallographic plane (e.g. rhomb) is also a preferred grain boundary orientation and commonly aligns with the shear plane. This is indicated by prevalence of rhomb-slip axes in other Alpine Fault mylonites (Toy et al., 2008). GBS could be accommodated both by grain boundary diffusion and dislocation creep. Based on these typical microstructures, we introduce a new method for modeling GBS in Elle, allowing accommodation of GBS by either diffusion only or by diffusion and dislocation creep. We apply this model to simplified microstructures with different grain size distributions and evaluate the effect of the resultant dominance of GBS and GSS on the developing microstructure and bulk constitutive behavior.

  14. Crystallographic Characteristics of Grain Boundaries in Dense Yttria-Stabilized Zirconia

    SciTech Connect

    Lam Helmick; Shen J. Dillon; Kirk Gerdes; Randall Gemmen; Gregory S. Rohrer; Sridhar Seetharaman; Paul A. Salvador

    2010-04-01

    Grain-boundary plane, misorientation angle, grain size, and grain-boundary energy distributions were quantified using electron backscatter diffraction data for dense polycrystalline yttria-stabilized zirconia, to understand interfacial crystallography in solid oxide fuel cells. Tape-cast samples were sintered at 14501C for 4 h and annealed for at least 100 h between 8001C and 16501C. Distributions obtained from both three-dimensional (3D) reconstructions and stereological analyses of 2D sections demonstrated that the (100) boundary planes {(111)} have relative areas larger {smaller} than expected in a random distribution, and that the boundary plane distribution is inversely correlated to the boundary energy distribution.

  15. Fluid distribution in grain boundaries of natural fine-grained rock salt deformed at low shear stress: implications for rheology and transport properties

    NASA Astrophysics Data System (ADS)

    Desbois, G.; Urai, J. L.; De Bresser, J. H. P.

    2012-04-01

    healing criterion of Van Noort et al. (2008). This suggests that PS creep is not active in our samples. Therefore, there is a disagreement with previous microstructural studies (Schléder and Urai, 2007; Desbois et al., 2010) of similar samples, which have shown active PS creep (and dislocation creep) in of salt glaciers. We discuss different explanations for this, which imply that both healing and reactivation of grain boundaries is important in salt glaciers, leading to heterogeneous distribution of deformation mechanisms and strain rates in both space and time. Desbois G., Zavada P., Schléder Z., Urai J.L., 2010. Deformation and recrystallization mechanisms in naturally deformed salt fountain: microstructural evidence for a switch in deformation mechanisms with increased availability of meteoric water and decreased grain size (Qum Kuh, central Iran). Journal of Structural Geology, 32 (4), 580-594. Schléder Z. and Urai J.L. (2007). Deformation and recrystallization mechanisms in mylonitic shear zones in naturally deformed extrusive Eocene-Oligocene rock salt from Eyvanekey plateau and Garmsar hills (central Iran). Journal of structural geology, 29: 241-255. Van Noort, R., Visser, H.J.M., Spiers, C.J., 2008. Influence of grain boundary structure on dissolution controlled pressure solution and retarding effects of grain boundary healing. J. Geophys. Res. 113.

  16. Influence of Nitrogen Content on Thermal Stability and Grain Growth Kinetics of Cryomilled Al Nanocomposites

    NASA Astrophysics Data System (ADS)

    Hashemi-Sadraei, L.; Mousavi, S. E.; Vogt, R.; Li, Y.; Zhang, Z.; Lavernia, E. J.; Schoenung, J. M.

    2012-02-01

    Nanocomposite powders of Al 5083/B4C were produced via cryogenic milling (cryomilling) of boron carbide (B4C) particles in Al 5083 matrix. The effect of milling time (up to 24 hours), and consequential nitrogen content, on grain growth in the nanocrystalline Al 5083 matrix was investigated. Thermal stability was studied at temperatures as high as ~0.96 T m and annealing times of up to 24 hours. Average grain sizes increased with time and temperature and tended to stabilize after longer annealing times, regardless of nitrogen content. Higher thermal stability was observed in samples with higher nitrogen content, with the average grain size remaining in the range of 30 nm, even after exposure to the most extreme annealing conditions. This behavior was attributed to the retarding effect that nitrides have on grain growth, as a result of pinning grain boundaries. Kinetic studies based on the Burke equation showed two thermally activated grain growth regimes—a low-temperature regime with an activation energy of 15 kJ/mol and a high-temperature regime with an activation energy of 58 kJ/mol.

  17. Mean-field model for the growth and coarsening of stoichiometric precipitates at grain boundaries

    NASA Astrophysics Data System (ADS)

    Kozeschnik, E.; Svoboda, J.; Radis, R.; Fischer, F. D.

    2010-01-01

    In this paper, a model for growth and coarsening of precipitates at grain boundaries is developed. The concept takes into account that the evolution of grain boundary precipitates involves fast short-circuit diffusion along grain boundaries as well as slow bulk diffusion of atoms from the grain interior to the grain boundaries. The mathematical formalism is based on a mean-field approximation, utilizing the thermodynamic extremal principle. The model is applied to the precipitation of aluminum nitrides in microalloyed steel in austenite, where precipitation occurs predominately at the austenite grain boundaries. It is shown that the kinetics of precipitation predicted by the proposed model differs significantly from that calculated for randomly distributed precipitates with spherical diffusion fields. Good agreement of the numerical solution is found with experimental observations as well as theoretical treatment of precipitate coarsening.

  18. Variation of electric properties across the grain boundaries in BiFeO3 film

    NASA Astrophysics Data System (ADS)

    Stojadinović, Bojan; Vasić, Borislav; Stepanenko, Dimitrije; Tadić, Nenad; Gajić, Radoš; Dohčević-Mitrović, Zorana

    2016-02-01

    Stark differences in charge transport properties between the interior and the boundary regions of grains in an undoped BiFeO3 thin film have been found. The material is ferroelectric and each grain is a single domain. A spatial resolution that distinguishes between the grain interior and the boundary between the grains has been achieved by using piezoelectric force microscopy and conductive atomic force microscopy measurements. The local electric properties, as well as the local band gap show hysteresis only when probed in the grain interior, but do not show hysteresis when probed in the region around the boundary between two grains. The leakage current is more pronounced at the grain boundaries, and the region that carries significant current increases with the applied voltage.

  19. Ultrafine-Grained Al-Mg-Sc Alloy via Friction-Stir Processing

    NASA Astrophysics Data System (ADS)

    Kumar, Nilesh; Mishra, Rajiv S.

    2013-02-01

    Friction-stir processing (FSP) of twin-roll cast (TRC) Al-Mg-Sc alloy resulted into ultrafine-grained microstructure. The alloy was processed in as-received and aged (563 K [290 °C], 22 hours) conditions and at three different tool rotation rates: 800, 400, and 325 rpm. The microstructural features were characterized using electron backscattered diffraction (EBSD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The grain size varied from 0.89 μm to 0.39 μm depending on the processing and initial thermo-mechanical conditions of the alloy. The TRC alloy processed at 325 rpm in aged condition had all the grains less than 1 μm, and 95 pct of grains had high-angle grain boundaries (HAGBs). In all the cases, the fraction of HAGBs were more than 80 pct. The variation of misorientation angle distribution was similar to the theoretical MacKenzie distribution for cubic crystal materials. Grain size analysis at different sections and locations on the transverse section of the dynamically recrystallized zone showed a homogeneous and equiaxed microstructure. The average dispersoid (Al3(Sc,Zr)) size was ~8.0 nm in diameter obtained using high-resolution TEM. Grain size reduction was observed with increase in Zener-Hollomon parameter. It was shown that under the current microstructural and deformation conditions, dynamic recrystallization via particle-stimulated nucleation might not be possible during FSP.

  20. Anisotropic Radiation-Induced Segregation in 316L Austenitic Stainless Steel with Grain Boundary Character

    SciTech Connect

    Christopher M. Barr; Gregory A. Vetterick; Kinga A. Unocic; Khalid Hattar; Xian-Ming Bai; Mitra L. Taheri

    2014-04-01

    Radiation-induced segregation (RIS) and subsequent depletion of chromium along grain boundaries has been shown to be an important factor in irradiation-assisted stress corrosion cracking in austenitic face-centered cubic (fcc)-based alloys used for nuclear energy systems. A full understanding of RIS requires examination of the effect of the grain boundary character on the segregation process. Understanding how specific grain boundary structures respond under irradiation would assist in developing or designing alloys that are more efficient at removing point defects, or reducing the overall rate of deleterious Cr segregation. This study shows that solute segregation is dependent not only on grain boundary misorientation, but also on the grain boundary plane, as highlighted by markedly different segregation behavior for the __3 incoherent and coherent grain boundaries. The link between RIS and atomistic modeling is also explored through molecular dynamic simulations of the interaction of vacancies at different grain boundary structures through defect energetics in a simple model system. A key insight from the coupled experimental RIS measurements and corresponding defect–grain boundary modeling is that grain boundary–vacancy formation energy may have a critical threshold value related to the major alloying elements’ solute segregation.

  1. How to interpret current-voltage relationships of blocking grain boundaries in oxygen ionic conductors.

    PubMed

    Kim, Seong K; Khodorov, Sergey; Chen, Chien-Ting; Kim, Sangtae; Lubomirsky, Igor

    2013-06-14

    A new model based on a linear diffusion equation is proposed to explain the current-voltage characteristics of blocking grain boundaries in Y-doped CeO2 in particular. One can also expect that the model can be applicable to the ionic conductors with blocking grain boundaries, in general. The model considers an infinitely long chain of identical grains separated by grain boundaries, which are treated as regions in which depletion layers of mobile ions are formed due to trapping of immobile charges that do not depend on the applied voltage as well as temperature. The model assumes that (1) the grain boundaries do not represent physical blocking layers, which implies that if there is a second phase at the grain boundaries, then it is too thin to impede ion diffusion and (2) the ions follow Boltzmann distribution throughout the materials. Despite its simplicity, the model successfully reproduces the "power law": current proportional to voltage power n and illustrated with the experimental example of Y-doped ceria. The model also correctly predicts that the product nT, where T is the temperature in K, is constant and is proportional to the grain boundary potential as long as the charge at the grain boundaries remains trapped. The latter allows its direct determination from the current-voltage characteristics and promises considerable simplification in the analysis of the electrical characteristics of the grain boundaries with respect to the models currently in use. PMID:23640401

  2. Computerized simulation of grain boundary character in a superplastic aluminum alloy

    SciTech Connect

    McNelley, T.R.; Perez-Prado, M.T.

    2000-07-01

    High-angle grain boundaries are generally deemed necessary for superplasticity in metals. In polycrystalline materials the grain boundary character must be described in terms of a probability distribution rather than by a single parameter, and little has been reported on the relationship between this distribution and fine-grain superplasticity. For aluminum alloys that exhibit continuous recrystallization the results of computer-aided electron backscatter diffraction analysis have shown that bimodal grain boundary disorientation distributions are present in as-processed material and persist during subsequent annealing. Such distributions may be simulated by computer methods based on a model of the microstructure which assumes that deformation banding occurs during deformation processing. High-angle boundaries ({ge} 30{degree}) develop in association with deformation banding while boundaries of lower disorientation (< 30{degree}) develop by dislocation reaction within the bands. Improved understanding of the grain boundary types associated with various microstructural transformation mechanisms will aid the design of processes to produce superplastic microstructures.

  3. Electrical characterization of grain boundaries of CZTS thin films using conductive atomic force microscopy techniques

    SciTech Connect

    Muhunthan, N.; Singh, Om Pal; Toutam, Vijaykumar; Singh, V.N.

    2015-10-15

    Graphical abstract: Experimental setup for conducting AFM (C-AFM). - Highlights: • Cu{sub 2}ZnSnS{sub 4} (CZTS) thin film was grown by reactive co-sputtering. • The electronic properties were probed using conducting atomic force microscope, scanning Kelvin probe microscopy and scanning capacitance microscopy. • C-AFM current flow mainly through grain boundaries rather than grain interiors. • SKPM indicated higher potential along the GBs compared to grain interiors. • The SCM explains that charge separation takes place at the interface of grain and grain boundary. - Abstract: Electrical characterization of grain boundaries (GB) of Cu-deficient CZTS (Copper Zinc Tin Sulfide) thin films was done using atomic force microscopic (AFM) techniques like Conductive atomic force microscopy (CAFM), Kelvin probe force microscopy (KPFM) and scanning capacitance microscopy (SCM). Absorbance spectroscopy was done for optical band gap calculations and Raman, XRD and EDS for structural and compositional characterization. Hall measurements were done for estimation of carrier mobility. CAFM and KPFM measurements showed that the currents flow mainly through grain boundaries (GB) rather than grain interiors. SCM results showed that charge separation mainly occurs at the interface of grain and grain boundaries and not all along the grain boundaries.

  4. Mechanisms of devitrification of grain boundary glassy phases in Si3N4 materials

    NASA Technical Reports Server (NTRS)

    Hench, L. L.

    1982-01-01

    Changes in the grain boundary (g.b.) phases of Si3N4 are analyzed, the effects of composition and thermal history on devitrification of the g.b. phases are determined, devitrification of the g.b. phases of Si3N are related to mechanical behavior and oxidation sensitivity of the material. The phase relationships that occur within the grain boundaries of Si3N4 containing various densification aids are reviewed. Comparisons of the effects of MgO, Y2O3, CeO2, and Y2O3 + AL2O3 are made in terms of the phase equilibria of the Si3N4 + SiO2 + additive compositional system. Two new equilibrium phase diagrams for the Si3N4-SiO2 and Y2O3 and Si3N4-SiO2-Ce2O3 systems are preented. The effects of Y2O3 vs CeO2 densification aids on the fracture surfaces of Si3N4 are compared. Auger electron spectroscopy shows that both oxides are concentrated within the fracture surface. Scanning electron microscopy shows evidence that Si3N4 with CeO2 formed an intergranular structure of fine grained oxynitride reaction products, as predicted by phase quilibria, whereas the Y2O3 containing sample shows evidence of an intergranular glassy phase.

  5. Effect of the pre-existing carbides on the grain boundary network during grain boundary engineering in a nickel based alloy

    SciTech Connect

    Liu, Tingguang; Xia, Shuang; Li, Hui; Zhou, Bangxin; Bai, Qin

    2014-05-01

    Grain boundary engineering was carried out on an aging-treated nickel based Alloy 690, which has precipitated carbides at grain boundaries. Electron backscatter diffraction technique was used to investigate the grain boundary networks. Results show that, compared with the solution-annealed samples, the aging-treated samples with pre-existing carbides at grain boundaries need longer duration or higher temperature during annealing after low-strain tensile deformation for forming high proportion of low-Σ coincidence site lattice grain boundaries (more than 75%). The reason is that the primary recrystallization is inhibited or retarded owing to that the pre-existing carbides are barriers to grain boundaries migration. - Highlights: • Study of GBE as function of pre-existing GB carbides, tensile strain and annealing • Recrystallization of GBE is inhibited or retarded by the pre-existing carbides. • Retained carbides after annealing show the original GB positions. • More than 80% of special GBs were formed after the modification of GBE processing. • Multiple twinning during recrystallization is the key process of GBE.

  6. Effect of dislocation and grain boundary on deformation mechanism in ultrafine-grained interstitial-free steel

    NASA Astrophysics Data System (ADS)

    Nakazawa, K.; Itoh, S.; Matsunaga, T.; Matsukawa, Y.; Satoh, Y.; Murase, Y.; Abe, H.

    2014-08-01

    Ultrafine-grained interstitial-free steel fabricated by the accumulative roll-bonding method was subjected to tensile tests and analyses of AFM, TEM and XRD to identify the effects of interaction between dislocations and grain boundaries (GB) on the deformation mechanism. The AFM analyses indicated that the main deformation mechanism of this material changed from dislocation motion to grain boundary sliding (GBS) with decreasing strain rate. TEM observations and XRD analysis revealed showed that dislocations piled up at GB and the dislocation density decreased with increasing strain. Those suggest the dislocations are absorbed into GB during deformation, activating slip-induced GBS.

  7. Characterizing twist grain boundaries in BCC Nb by molecular simulation: Structure and shear deformation

    NASA Astrophysics Data System (ADS)

    Liu, Zeng-Hui; Feng, Ya-Xin; Shang, Jia-Xiang

    2016-05-01

    Atomic scale modeling was used to study the structure, energy and shear behaviors of (110) twist grain boundaries (TWGBs) in body-centered cubic Nb. The relation between grain boundary energy (GBE) and the twist angle θ agrees well with the Read-Shockley equation in low-angle range. At higher angles, the GBEs show no distinct trend with the variation of the twist angle or the density of coincident lattice sites. All (110) twist boundaries can be classified into two types: low-angle grain boundaries (LAGBs) and high-angle grain boundaries (HAGBs). LAGBs contain a hexagonal dislocation network (HDN) which is composed of 1/2 [ 111 ], 1/2 [ 1 bar 1 bar 1 ] and [001] screw dislocations. HAGBs can be classified into three sub-types further: special boundaries with low Σ, boundaries in the vicinity of special boundaries with similar structures and ordinary HAGBs consisting of periodic patterns. Besides, a dependence of grain boundary shear response vs the twist angle over the entire twist angle range is obtained. Pure sliding behavior is found at all TWGBs. When θ < 12°, the flow stress of LAGBs is found to be correlated with the HDNs and decreases with the increasing twist angle. For ordinary HAGBs, the magnitude of flow stress is around 0.8-1.0 GPa and the twist angle has little effect on the anisotropy mobility. For special grain boundaries with low Σ, the boundary structures govern the GBEs and shear motion behavior significantly.

  8. Confined glassy dynamics at grain boundaries in colloidal crystals

    PubMed Central

    Nagamanasa, K. Hima; Gokhale, Shreyas; Ganapathy, Rajesh; Sood, A. K.

    2011-01-01

    Grain boundary (GB) microstructure and dynamics dictate the macroscopic properties of polycrystalline materials. Although GBs have been investigated extensively in conventional materials, it is only recently that molecular dynamics simulations have shown that GBs exhibit features similar to those of glass-forming liquids. However, current simulation techniques to probe GBs are limited to temperatures and driving forces much higher than those typically encountered in atomic experiments. Further, the short spatial and temporal scales in atomic systems preclude direct experimental access to GB dynamics. Here, we have used confocal microscopy to investigate the dynamics of high misorientation angle GBs in a three-dimensional colloidal polycrystal, with single-particle resolution, in the zero-driving force limit. We show quantitatively that glassy behavior is inherent to GBs as exemplified by the slowing down of particle dynamics due to transient cages formed by their nearest neighbors, non-Gaussian probability distribution of particle displacements and string-like cooperative rearrangements of particles. Remarkably, geometric confinement of the GB region by adjacent crystallites decreases with the misorientation angle and results in an increase in the size of cooperatively rearranging regions and hence the fragility of the glassy GBs. PMID:21705662

  9. Direct visualization of dislocation dynamics in grain-boundary scars.

    PubMed

    Lipowsky, Peter; Bowick, Mark J; Meinke, Jan H; Nelson, David R; Bausch, Andreas R

    2005-05-01

    Mesoscale objects with unusual structural features may serve as the analogues of atoms in the design of larger-scale materials with novel optical, electronic or mechanical behaviour. In this paper we investigate the structural features and the equilibrium dynamics of micrometre-scale spherical crystals formed by polystyrene particles adsorbed on the surface of a spherical water droplet. The ground state of sufficiently large crystals possesses finite-length grain boundaries (scars). We determine the elastic response of the crystal by measuring single-particle diffusion, and quantify the fluctuations of individual dislocations about their equilibrium positions within a scar by determining the dislocation spring constants. We observe rapid dislocation glide with fluctuations over the barriers separating one local Peierls minimum from the next and rather weak binding of dislocations to their associated scars. The long-distance (renormalized) dislocation diffusion glide constant is extracted directly from the experimental data and is found to be moderately faster than single-particle diffusion. We are also able to determine the parameters of the Peierls potential induced by the underlying crystalline lattice. PMID:15834411

  10. Hydrogen diffusion along grain boundaries in erbium oxide coatings

    NASA Astrophysics Data System (ADS)

    Mao, Wei; Chikada, Takumi; Suzuki, Akihiro; Terai, Takayuki

    2014-12-01

    Diffusion of interstitial atomic hydrogen in erbium oxide (Er2O3) was investigated using density functional theory (DFT) and molecular dynamics (MD) methods. Hydrogen diffusivity in bulk, on (0 0 1) surface, and along Σ13 (4-3-1)/[1 1 1] symmetric tilt grain boundaries (GBs) were evaluated in a temperature range of 673-1073 K, as well as hydrogen diffusion barriers. It was found that H diffusion shows the faster on (0 0 1) surface than along GBs and in bulk. Also, energy barrier of H diffusion in bulk estimated by DFT and MD methods is somewhat higher than that along GBs evaluated in the experiments. This suggests that H diffusion in Er2O3 coatings depends on GBs rather than bulk. In addition, with a correction of GB density, the simulated diffusivity along GBs in MD simulations is in good agreement with the experimental data within one order of magnitude. The discrepancy of H diffusivity between the experiments and the simulations should be reduced by considering H concentration, H diffusion direction, deviations of the initial configuration, vacancy defects, etc.

  11. B-type Olivine Fabric induced by Grain Boundary Sliding

    NASA Astrophysics Data System (ADS)

    Précigout, Jacques; Hirth, Greg

    2013-04-01

    Olivine fabric, or Lattice Preferred Orientation (LPO), in naturally deformed peridotite largely contributes to the seismic anisotropy of the upper mantle. LPO usually results from motion of intra-crystalline dislocations during dislocation creep. In this case, experimental and numerical data indicate that the degree of mineral alignment (fabric strength) increases with increasing finite strain. Here, we show an opposite trend suggesting that olivine fabric can also result from a different deformation mechanism. Based on documentation of olivine LPOs in peridotites of a kilometer-scale mantle shear zone in the Ronda massif (Spain), we highlight a transition from a flow-parallel [a]- axis LPO (A-type fabric) to a flow-normal [a]-axis LPO (B-type fabric). While dislocation sub-structures indicate that A-type fabric results from dislocation motion, we conclude that the B-type fabric does not originate from dislocation creep, but instead from grain boundary sliding (GBS) because: (1) dislocation sub-structures remain consistent with the A-type slip system in all samples; (2) the fabric transition from A-type to B-type correlates with decreasing fabric strength despite increasing finite strain; and (3) our observations are supported by experiments that document B-type fabric in olivine aggregates where deformation involves a component of GBS. The B-type olivine fabric has a specific signature in term of seismic anisotropy, and hence, our results may have important implications for interpreting upper mantle structures and deformation processes via seismic observations.

  12. Modeling of grain boundary stresses in Alloy 600

    SciTech Connect

    Kozaczek, K.J.; Sinharoy, A.; Ruud, C.O.; Mcllree, A.R.

    1995-04-01

    Corrosive environments combined with high stress levels and susceptible microstructures can cause intergranular stress corrosion cracking (IGSCC) of Alloy 600 components on both primary and secondary sides of pressurized water reactors. One factor affecting the IGSCC is intergranular carbide precipitation controlled by heat treatment of Alloy 600. This study is concerned with analysis of elastic stress fields in vicinity of M{sub 7}C{sub 3} and M{sub 23}C{sub 6} carbides precipitated in the matrix and at a grain boundary triple point. The local stress concentration which can lead to IGSCC initiation was studied using a two-dimensional finite element model. The intergranular precipitates are more effective stress raisers than the intragranular precipitates. The combination of the elastic property mismatch and the precipitate shape can result in a local stress field substantially different than the macroscopic stress. The maximum local stresses in the vicinity of the intergranular precipitate were almost twice as high as the applied stress.

  13. Properties of He clustering in α-Fe grain boundaries

    NASA Astrophysics Data System (ADS)

    Zhang, Lei; Fu, Chu-Chun; Hayward, Erin; Lu, Guang-Hong

    2015-04-01

    Classical molecular dynamics and density functional theory calculations are performed to study the impact of two distinct Fe grain boundaries (GBs) on the clustering properties of helium (He) and the possible He effect on GB decohesion. Several He concentrations are considered. Common properties of He clustering are found for the both GBs, which are visibly different from the bcc bulk. In particular, He clusters in the GBs are always elongated in the directions parallel to the interface and contracted in the direction normal to the GB plane, while they are isotropic in the bcc bulk. When the He number in the clusters is sufficiently large, the strong local pressure promotes the occurrence of loop punching, which is easier to trigger in the GBs than in the bulk, resulting in a lower He-to-vacancy ratio in the GB clusters. The emitted self-interstitial atoms (SIAs) can more easily dissociate from the clusters in the GBs than in the bulk, leading to relatively lower local pressures around the clusters in the GBs, and facilitating the clusters growth. He is found to decrease GB cohesion, and the embrittling effect of He increases with its concentration. But interestingly, this effect decreases with He clustering. The present findings are fully compatible with existing experimental evidence, for instance, for a stronger GB embrittlement due to He at rather low temperatures than at higher temperatures.

  14. Disjoining potential and grain boundary premelting in binary alloys

    NASA Astrophysics Data System (ADS)

    Hickman, J.; Mishin, Y.

    2016-06-01

    Many grain boundaries (GBs) in crystalline materials develop highly disordered, liquidlike structures at high temperatures. In alloys, this premelting effect can be fueled by solute segregation and can occur at lower temperatures than in single-component systems. A premelted GB can be modeled by a thin liquid layer located between two solid-liquid interfaces interacting by a disjoining potential. We propose a single analytical form of the disjoining potential describing repulsive, attractive, and intermediate interactions. The potential predicts a variety of premelting scenarios, including thin-to-thick phase transitions. The potential is verified by atomistic computer simulations of premelting in three different GBs in Cu-Ag alloys employing a Monte Carlo technique with an embedded atom potential. The disjoining potential has been extracted from the simulations by analyzing GB width fluctuations. The simulations confirm all shapes of the disjoining potential predicted by the analytical model. One of the GBs was found to switch back and forth between two (thin and thick) states, confirming the existence of thin-to-thick phase transformations in this system. The proposed disjoining potential also predicts the possibility of a cascade of thin-to-thick transitions caused by compositional oscillations (patterning) near solid-liquid interfaces.

  15. A diffuse interface model of grain boundary faceting

    NASA Astrophysics Data System (ADS)

    Abdeljawad, F.; Medlin, D. L.; Zimmerman, J. A.; Hattar, K.; Foiles, S. M.

    2016-06-01

    Interfaces, free or internal, greatly influence the physical properties and stability of materials microstructures. Of particular interest are the processes that occur due to anisotropic interfacial properties. In the case of grain boundaries (GBs) in metals, several experimental observations revealed that an initially flat GB may facet into hill-and-valley structures with well defined planes and corners/edges connecting them. Herein, we present a diffuse interface model that is capable of accounting for strongly anisotropic GB properties and capturing the formation of hill-and-valley morphologies. The hallmark of our approach is the ability to independently examine the various factors affecting GB faceting and subsequent facet coarsening. More specifically, our formulation incorporates higher order expansions to account for the excess energy due to facet junctions and their non-local interactions. As a demonstration of the modeling capability, we consider the Σ5 <001 > tilt GB in body-centered-cubic iron, where faceting along the {210} and {310} planes was experimentally observed. Atomistic calculations were utilized to determine the inclination-dependent GB energy, which was then used as an input in our model. Linear stability analysis and simulation results highlight the role of junction energy and associated non-local interactions on the resulting facet length scales. Broadly speaking, our modeling approach provides a general framework to examine the microstructural stability of polycrystalline systems with highly anisotropic GBs.

  16. Atomic structures and electronic properties of phosphorene grain boundaries

    NASA Astrophysics Data System (ADS)

    Guo, Yu; Zhou, Si; Zhang, Junfeng; Bai, Yizhen; Zhao, Jijun

    2016-06-01

    Grain boundary (GB) is one main type of defects in two-dimensional (2D) crystals, and has significant impact on the physical properties of 2D materials. Phosphorene, a recently synthesized 2D semiconductor, possesses a puckered honeycomb lattice and outstanding electronic properties. It is very interesting to know the possible GBs present in this novel material, and how their properties differ from those in the other 2D materials. Based on first-principles calculations, we explore the atomic structure, thermodynamic stability, and electronic properties of phosphorene GBs. A total of 19 GBs are predicted and found to be energetically stable with formation energies much lower than those in graphene. These GBs do not severely affect the electronic properties of phosphorene: the band gap of perfect phosphorene is preserved, and the electron mobilities are only moderately reduced in these defective systems. Our theoretical results provide vital guidance for experimental tailoring the electronic properties of phosphorene as well as the device applications using phosphorene materials.

  17. Grain boundary dissipation in high-{Tc} superconductors

    SciTech Connect

    Gray, K. E.; Miller, D. J.; Field, M. B.; Kim, D. H.; Berghuis, P.

    2000-04-03

    Thin-film and bulk [001] tilt bicrystal grain boundaries (GBs) in YBa{sub 2}Cu{sub 3}O{sub 7} exhibit a strong dependence of critical current density, J{sub c} on misorientation angle. What was initially difficult to understand was the 30x smaller J{sub c} in bulk GBs which are microscopically more perfect. The authors review an explanation of this zero-field data, which is based on the pinning of Josephson vortices by the meandering found in thin-film GBs. In addition, there is evidence that J{sub c} of GBs does not drop as quickly with applied magnetic field as expected by simple Josephson junction models. The long-wavelength pinning potential due to meandering is less effective at high fields, but Gurevich and Cooley (GC) proposed a new mechanism for an enhanced GB J{sub c} arising from pinned Abrikosov vortices in the banks of a GB which present a static, quasiperiodic pinning potential to pin GB vortices. They find a peak in J{sub c} and an unusual hysteresis which give considerable support to the GC concept. In low fields, the GBs exhibit a larger J{sub c} for field cooling, which is opposite to the usual hysteresis but agrees with GC due to the larger Abrikosov vortex density in the banks. Magnetization data on the same sample are consistent including the identification of the irreversibility field.

  18. Grain boundary resistance to amorphization of nanocrystalline silicon carbide.

    PubMed

    Chen, Dong; Gao, Fei; Liu, Bo

    2015-01-01

    Under the C displacement condition, we have used molecular dynamics simulation to examine the effects of grain boundaries (GBs) on the amorphization of nanocrystalline silicon carbide (nc-SiC) by point defect accumulation. The results show that the interstitials are preferentially absorbed and accumulated at GBs that provide the sinks for defect annihilation at low doses, but also driving force to initiate amorphization in the nc-SiC at higher doses. The majority of surviving defects are C interstitials, as either C-Si or C-C dumbbells. The concentration of defect clusters increases with increasing dose, and their distributions are mainly observed along the GBs. Especially these small clusters can subsequently coalesce and form amorphous domains at the GBs during the accumulation of carbon defects. A comparison between displacement amorphized nc-SiC and melt-quenched single crystal SiC shows the similar topological features. At a dose of 0.55 displacements per atom (dpa), the pair correlation function lacks long range order, demonstrating that the nc-SiC is fully amorphilized. PMID:26558694

  19. Grain boundary resistance to amorphization of nanocrystalline silicon carbide

    NASA Astrophysics Data System (ADS)

    Chen, Dong; Gao, Fei; Liu, Bo

    2015-11-01

    Under the C displacement condition, we have used molecular dynamics simulation to examine the effects of grain boundaries (GBs) on the amorphization of nanocrystalline silicon carbide (nc-SiC) by point defect accumulation. The results show that the interstitials are preferentially absorbed and accumulated at GBs that provide the sinks for defect annihilation at low doses, but also driving force to initiate amorphization in the nc-SiC at higher doses. The majority of surviving defects are C interstitials, as either C-Si or C-C dumbbells. The concentration of defect clusters increases with increasing dose, and their distributions are mainly observed along the GBs. Especially these small clusters can subsequently coalesce and form amorphous domains at the GBs during the accumulation of carbon defects. A comparison between displacement amorphized nc-SiC and melt-quenched single crystal SiC shows the similar topological features. At a dose of 0.55 displacements per atom (dpa), the pair correlation function lacks long range order, demonstrating that the nc-SiC is fully amorphilized.

  20. Grain boundary resistance to amorphization of nanocrystalline silicon carbide

    PubMed Central

    Chen, Dong; Gao, Fei; Liu, Bo

    2015-01-01

    Under the C displacement condition, we have used molecular dynamics simulation to examine the effects of grain boundaries (GBs) on the amorphization of nanocrystalline silicon carbide (nc-SiC) by point defect accumulation. The results show that the interstitials are preferentially absorbed and accumulated at GBs that provide the sinks for defect annihilation at low doses, but also driving force to initiate amorphization in the nc-SiC at higher doses. The majority of surviving defects are C interstitials, as either C-Si or C-C dumbbells. The concentration of defect clusters increases with increasing dose, and their distributions are mainly observed along the GBs. Especially these small clusters can subsequently coalesce and form amorphous domains at the GBs during the accumulation of carbon defects. A comparison between displacement amorphized nc-SiC and melt-quenched single crystal SiC shows the similar topological features. At a dose of 0.55 displacements per atom (dpa), the pair correlation function lacks long range order, demonstrating that the nc-SiC is fully amorphilized. PMID:26558694

  1. Grain and grain boundary characters in surface layer of untreated and plasma nitrocarburized 18Ni maraging steel with nanocrystalline structure

    NASA Astrophysics Data System (ADS)

    Yan, M. F.; Wu, Y. Q.; Liu, R. L.

    2013-05-01

    The nanocrystallized 18Ni maraging steel was plasma nitrocarburized at 460 °C for 4 h in a mixture gas of N2, H2 and C2H5OH. The surface phase compositions of the specimens were analyzed using X-ray diffractometer. The grain shape and size, and grain boundaries in the subsurface layers of the samples were characterized by electron backscattering diffraction and transmission electron microscopy. The results show that the nitrocarburized layers are composed of α-Fe, γ‧-Fe4N and FeN0.049 phases. Most α-Fe and γ‧-Fe4N grains show in columnar shape. The major and minor axes of some α-Fe grains are elongated and shortened after nitrocarburizing, respectively. In the subsurface layers of the untreated and nitrocarburized specimens, the average areas of γ‧-Fe4N and α-Fe grains both with a dimension of nanometer are 0.395 μm2 and 0.397 μm2, respectively. The γ‧-Fe4N grain boundaries are mainly high angle boundaries with a very small fraction of low angle boundaries. Coincidence site lattice boundaries in the subsurface layer of the untreated specimen are composed mainly of Σ3, Σ11 and Σ13b, and their fraction decreases after nitrocarburizing.

  2. Deformation Behavior Immediately After Indentation Load Change in Ultrafine-Grained Al-Mg Solid Solution Alloys

    NASA Astrophysics Data System (ADS)

    Takagi, Hidenari; Fujiwara, Masami

    2016-04-01

    Instrumented indentation tests were performed to study how grain boundaries and solute atoms affect creep and instantaneous plastic deformation in ultrafine-grained (UFG) Al-Mg solid solution alloys with average grain size d = 0.3 - 1.0 μm at T = 373 K. In the results for Al-1.0 mol% Mg, the degree of instantaneous plastic displacement generated with a rapid increase in the load was smaller when the grain diameter was smaller. On the other hand, creep occurs more readily in materials with a smaller grain diameter. When the load was rapidly decreased during creep, the indenter displacement gradually decreased over time. The degree of reverse creep that occurs is greater when the grain diameter is smaller. In light of these test results and reports in the related literature, reverse creep is thought to occur because of inverted movement of piled-up dislocations near the grain boundaries. For the case of Al-xMg (x = 0.5, 1.0, 2.0 mol%), the results show that as the solute concentration increases, the occurrence of instantaneous plastic deformation, creep, and reverse creep becomes less likely. Overall, the results indicate that the plastic deformation behavior obtained by the testing conditions of present study for UFG Al-Mg alloys could be explained based on understanding of the behavior of course-grained materials.

  3. Deformation Behavior Immediately After Indentation Load Change in Ultrafine-Grained Al-Mg Solid Solution Alloys

    NASA Astrophysics Data System (ADS)

    Takagi, Hidenari; Fujiwara, Masami

    2016-06-01

    Instrumented indentation tests were performed to study how grain boundaries and solute atoms affect creep and instantaneous plastic deformation in ultrafine-grained (UFG) Al-Mg solid solution alloys with average grain size d = 0.3 - 1.0 μm at T = 373 K. In the results for Al-1.0 mol% Mg, the degree of instantaneous plastic displacement generated with a rapid increase in the load was smaller when the grain diameter was smaller. On the other hand, creep occurs more readily in materials with a smaller grain diameter. When the load was rapidly decreased during creep, the indenter displacement gradually decreased over time. The degree of reverse creep that occurs is greater when the grain diameter is smaller. In light of these test results and reports in the related literature, reverse creep is thought to occur because of inverted movement of piled-up dislocations near the grain boundaries. For the case of Al- xMg ( x = 0.5, 1.0, 2.0 mol%), the results show that as the solute concentration increases, the occurrence of instantaneous plastic deformation, creep, and reverse creep becomes less likely. Overall, the results indicate that the plastic deformation behavior obtained by the testing conditions of present study for UFG Al-Mg alloys could be explained based on understanding of the behavior of course-grained materials.

  4. Effect of grain boundary character on segregation-induced structural transitions

    NASA Astrophysics Data System (ADS)

    Pan, Zhiliang; Rupert, Timothy J.

    2016-04-01

    Segregation-induced structural transitions in metallic grain boundaries are studied with hybrid atomistic Monte Carlo/molecular dynamics simulations using Cu-Zr as a model system, with a specific emphasis on understanding the effect of grain boundary character. With increasing global composition, the six grain boundary types chosen for this paper first form ordered complexions, with the local segregation pattern depending on the grain boundary core structure, then transform into disordered complexions when the grain boundary composition reaches a critical value that is temperature dependent. The tendency for this transition to a disordered interfacial structure consistently depends on the relative solute excess, instead of the grain boundary energy or misorientation angle. Grain boundaries with high relative solute excess go through gradual disordering transitions, whereas those with low relative solute excess remain ordered until high global Zr concentrations but then abruptly transform into thick disordered films. The results presented here provide a clear picture of the effect of interface character on both dopant segregation patterns and disordered intergranular film formation, showing that all grain boundaries are not equal when discussing complexion transitions.

  5. Removing grain boundaries from three-dimensional colloidal crystals using active dopants.

    PubMed

    van der Meer, B; Dijkstra, M; Filion, L

    2016-07-01

    Using computer simulations we explore how grain boundaries can be removed from three-dimensional colloidal crystals by doping with a small fraction of active colloids. We show that for sufficient self-propulsion, the system is driven into a crystal-fluid coexistence. In this phase separated regime, the active dopants become mobile and spontaneously gather at the grain boundaries. The resulting surface melting and recrystallization of domains result in the motion of the grain boundaries over time and lead to the formation of a large single crystal. However, when the self-propulsion is too low to cause a phase separation, we observe no significant enhancement of grain growth. PMID:27257054

  6. Polarization-resolved spectroscopy imaging of grain boundaries and optical excitations in crystalline organic thin films

    PubMed Central

    Pan, Z.; Rawat, N.; Cour, I.; Manning, L.; Headrick, R. L.; Furis, M.

    2015-01-01

    Exploration of optical properties of organic crystalline semiconductors thin films is challenging due to submicron grain sizes and the presence of numerous structural defects, disorder and grain boundaries. Here we report on the results of combined linear dichroism (LD)/ polarization-resolved photoluminescence (PL) scanning microscopy experiments that simultaneously probe the excitonic radiative recombination and the molecular ordering in solution-processed metal-free phthalocyanine crystalline thin films with macroscopic grain sizes. LD/PL images reveal the relative orientation of the singlet exciton transition dipoles at the grain boundaries and the presence of a localized electronic state that acts like a barrier for exciton diffusion across the grain boundary. We also show how this energy barrier can be entirely eliminated through the optimization of deposition parameters that results in films with large grain sizes and small-angle boundaries. These studies open an avenue for exploring the influence of long-range order on exciton diffusion and carrier transport. PMID:26365682

  7. Effect of grain boundary on the mechanical behaviors of irradiated metals: a review

    NASA Astrophysics Data System (ADS)

    Xiao, XiaZi; Chu, HaiJian; Duan, HuiLing

    2016-06-01

    The design of high irradiation-resistant materials is very important for the development of next-generation nuclear reactors. Grain boundaries acting as effective defect sinks are thought to be able to moderate the deterioration of mechanical behaviors of irradiated materials, and have drawn increasing attention in recent years. The study of the effect of grain boundaries on the mechanical behaviors of irradiated materials is a multi-scale problem. At the atomic level, grain boundaries can effectively affect the production and formation of irradiation-induced point defects in grain interiors, which leads to the change of density, size distribution and evolution of defect clusters at grain level. The change of microstructure would influence the macroscopic mechanical properties of the irradiated polycrystal. Here we give a brief review about the effect of grain boundaries on the mechanical behaviors of irradiated metals from three scales: microscopic scale, mesoscopic scale and macroscopic scale.

  8. Atomic structure of the Σ = 2 twist carbide grain boundary in WC-Co alloys

    NASA Astrophysics Data System (ADS)

    Lay, Sabine; Missiaen, Jean-Michel

    2013-04-01

    The Σ = 2 twist carbide grain boundary with a (10 ? 0) habit plane was investigated by high resolution transmission electron microscopy in a WC-Co alloy. The atomic structure at the boundary was determined by comparing experimental images and simulations. It corresponds to the boundary model with the lowest energy according to atomistic calculations. Periodic monolayer interfacial steps, compensating for the parametric misfit at the boundary were studied. The displacement field around the defects was simulated and corresponds to a dislocation with a mixed character and a Burgers vectors equal to 1/6⟨ ? 2 ? 3⟩ lying in the boundary plane. Another step with a larger height and connected to a stacking fault was analyzed. It likely arises from the interaction of a matrix dislocation with the boundary. The observations suggest that the migration of Σ = 2 grain boundaries can be induced by the glide of the monolayer steps along the grain boundary.

  9. Grain boundary oxidation and oxidation accelerated fatigue crack nucleation and propagation

    NASA Technical Reports Server (NTRS)

    Liu, H. W.; Oshida, Y.

    1986-01-01

    Fatigue life at elevated temperatures is often shortened by oxidation. Grain boundary oxidation penetrates deeper than the surface oxidation. Therefore, grain boundary oxide penetration could be the primary cause of accelerated fatigue crack nucleation and propagation, and the shortened fatigue life at elevated temperatures. Grain boundary oxidation kinetics was studied and its statistical scatter was analyzed by the Weibull's distribution function. The effects of grain boundary oxidation on shortened fatigue life was analyzed and discussed. A model of intermittent microruptures of the grain boundary oxide was proposed for the fatigue crack growth in the low frequency region. The proposed model is consistent with the observations that fatigue crack growth rate in the low frequency region with hold time at K sub max is inversely proportional to cyclic frequency and that crack growth is intergranular.

  10. Chemical state analysis of grain boundaries in ZnO varistors by Auger electron spectroscopy

    SciTech Connect

    Tanaka, Shigeru ); Akita, Chiyoshi ); Ohashi, Naoki ); Kawai, Jun ); Haneda, Hajime; Tanaka, Junzo )

    1993-07-01

    The chemical state of grain boundaries in Bi[sub 2]O[sub 3]-doped ZnO ceramics was investigated by Auger electron spectroscopy. The additive Bi was segregated into grain boundaries 2 to 3 nm thick, where oxygen deficiency occurred. Auger transitions KL[sub 2,3]L[sub 2,3] for oxygen at the grain boundaries were composed of three peaks whose relative intensities varied with the amount of the segregated Bi. Results calculated using a molecular orbital method suggested that the metal-oxygen bonding state in the grain boundary changed with increased amounts of Bi. The change of the bonding character was considered to be related to the formation of an interfacial state at the grain boundary causing nonlinear current-voltage characteristics. 16 refs., 9 figs.

  11. STUDY OF GRAIN BOUNDARY CHARACTER ALONG INTERGRANULAR STRESS CORROSION CRACK PATHS IN AUSTENITIC ALLOYS

    SciTech Connect

    Guertsman, Valery Y.; Bruemmer, Stephen M.

    2001-05-25

    Samples of austenitic stainless alloys were examined by means of scanning and transmission electron microscopy. Misorientations were measured by electron backscattered diffraction. Grain boundary distributions were analyzed with special emphasis on the grain boundary character along intergranular stress-corrosion cracks and at crack arrest points. It was established that only coherent twin S3 boundaries could be considered as "special" ones with regard to crack resistance. However, it is possible that twin interactions with random grain boundaries may inhibit crack propagation. The results suggest that other factors besides geometrical ones play an important role in the intergranular stress-corrosion cracking of commercial alloys.

  12. Characterization of extrinsic grain-boundary dislocations and grain-boundary dislocation sources by transmission electron microscopy. Final report, June 1, 1979-May 31, 1981

    SciTech Connect

    Murr, L E

    1981-06-01

    The microstructures attendant to specific peak strains along the strain axis of the stress-strain diagram for type 304 stainless steel and nickel have been examined and compared by transmission electron microscopy from epsilon = 0.05% to 55% in the former and from epsilon = 0.05% to 35% in the latter. The onset of flow is characterized by the emission of dislocations from grain boundary ledge source which form emission profiles resembling dislocation pileups in the stainless steel, and a random distribution of dislocations with evidence for very short emission profiles near the grain boundaries in nickel. At the engineering yield point (0.2%) every grain in the stainless steel shows evidence for dislocation emission profiles, while in the nickel every grain contains some dislocations distributed within the grain interior.

  13. Quantum theory of the effect of grain boundaries on the electrical conductivity of thin films and wires

    NASA Astrophysics Data System (ADS)

    Moraga, Luis; Henriquez, Ricardo; Solis, Basilio

    2015-08-01

    We calculate the electrical conductivity of a metallic sample under the effects of distributed impurities and a random distribution of grain boundaries by means of a quantum mechanical procedure based on Kubo formula. Grain boundaries are represented either by a one-dimensional regular array of Dirac delta potentials (Mayadas and Shatzkes model) or by its three-dimensional extension (Szczyrbowski and Schmalzbauer model). We give formulas expressing the conductivity of bulk samples, thin films and thin wires of rectangular cross-sections in the case when the samples are bounded by perfectly flat surfaces. We find that, even in the absence of surface roughness, the conductivity in thin samples is reduced from its bulk value. If there are too many grain boundaries per unit length, or their scattering strength is high enough, there is a critical value Rc of the reflectivity R of an individual boundary such that the electrical conductivity vanishes for R >Rc. Also, the conductivity of thin wires shows a stepwise dependence on R. The effect of weak random variations in the strength or separation of the grain boundaries is computed by means of the method of correlation length. Finally, the resistivity of nanometric polycrystalline tungsten films reported in Choi et al. J. Appl. Phys. (2014) 115 104308 is tentatively analyzed by means of the present formalism.

  14. Grain boundary character distribution in nanocrystalline metals produced by different processing routes

    DOE PAGESBeta

    Bober, David B.; Kumar, Mukal; Rupert, Timothy J.; Khalajhedayati, Amirhossein

    2015-12-28

    Nanocrystalline materials are defined by their fine grain size, but details of the grain boundary character distribution should also be important. Grain boundary character distributions are reported for ball-milled, sputter-deposited, and electrodeposited Ni and Ni-based alloys, all with average grain sizes of ~20 nm, to study the influence of processing route. The two deposited materials had nearly identical grain boundary character distributions, both marked by a Σ3 length percentage of 23 to 25 pct. In contrast, the ball-milled material had only 3 pct Σ3-type grain boundaries and a large fraction of low-angle boundaries (16 pct), with the remainder being predominantlymore » random high angle (73 pct). Furthermore, these grain boundary character measurements are connected to the physical events that control their respective processing routes. Consequences for material properties are also discussed with a focus on nanocrystalline corrosion. As a whole, the results presented here show that grain boundary character distribution, which has often been overlooked in nanocrystalline metals, can vary significantly and influence material properties in profound ways.« less

  15. Grain boundary character distribution in nanocrystalline metals produced by different processing routes

    SciTech Connect

    Bober, David B.; Kumar, Mukal; Rupert, Timothy J.; Khalajhedayati, Amirhossein

    2015-12-28

    Nanocrystalline materials are defined by their fine grain size, but details of the grain boundary character distribution should also be important. Grain boundary character distributions are reported for ball-milled, sputter-deposited, and electrodeposited Ni and Ni-based alloys, all with average grain sizes of ~20 nm, to study the influence of processing route. The two deposited materials had nearly identical grain boundary character distributions, both marked by a Σ3 length percentage of 23 to 25 pct. In contrast, the ball-milled material had only 3 pct Σ3-type grain boundaries and a large fraction of low-angle boundaries (16 pct), with the remainder being predominantly random high angle (73 pct). Furthermore, these grain boundary character measurements are connected to the physical events that control their respective processing routes. Consequences for material properties are also discussed with a focus on nanocrystalline corrosion. As a whole, the results presented here show that grain boundary character distribution, which has often been overlooked in nanocrystalline metals, can vary significantly and influence material properties in profound ways.

  16. On determining the height of the potential barrier at grain boundaries in ion-conducting oxides.

    PubMed

    Kim, Sangtae; Kim, Seong K; Khodorov, Sergey; Maier, Joachim; Lubomirsky, Igor

    2016-01-28

    The validity and limitations of two quantitative approaches for estimating the height of the potential barrier at grain boundaries, Ψgb, in polycrystalline ionic conductors are examined both theoretically and experimentally. The linear diffusion model recently proposed by Kim and Lubomirsky determines Ψgb from the value of the power exponent of the current (Igb)-voltage (Ugb) relationship at the grain boundary, dln(Igb)/dln(Ugb), while the conventional approach calculates Ψgb from the ratio of the grain boundary resistivity to the grain core resistivity. The results of our theoretical analysis demonstrate that both approaches should yield consistent values for Ψgb if the ionic current through the grain boundary is limited exclusively by space charge. While the value of Ψgb obtained by the power law procedure is relatively insensitive to other causes of current obstruction, e.g. current constriction and/or local structural disorder, the resistivity ratio method, if not explicitly corrected for these additional limitations, results in a considerable overestimate of the grain boundary potential barrier. Hence, it is possible to distinguish between grain boundary resistance due to the presence of space charge and that due to additional sources by comparing the values of Ψgb determined using each of the two methods. Our theoretical analysis is confirmed experimentally with 3 mol% Gd-doped ceria with and without an additional source of current constriction across the grain boundary. PMID:26738808

  17. Grain Boundary Character Distributions in Nanocrystalline Metals Produced by Different Processing Routes

    NASA Astrophysics Data System (ADS)

    Bober, David B.; Khalajhedayati, Amirhossein; Kumar, Mukul; Rupert, Timothy J.

    2016-03-01

    Nanocrystalline materials are defined by their fine grain size, but details of the grain boundary character distribution should also be important. Grain boundary character distributions are reported for ball-milled, sputter-deposited, and electrodeposited Ni and Ni-based alloys, all with average grain sizes of ~20 nm, to study the influence of processing route. The two deposited materials had nearly identical grain boundary character distributions, both marked by a Σ3 length percentage of 23 to 25 pct. In contrast, the ball-milled material had only 3 pct Σ3-type grain boundaries and a large fraction of low-angle boundaries (16 pct), with the remainder being predominantly random high angle (73 pct). These grain boundary character measurements are connected to the physical events that control their respective processing routes. Consequences for material properties are also discussed with a focus on nanocrystalline corrosion. As a whole, the results presented here show that grain boundary character distribution, which has often been overlooked in nanocrystalline metals, can vary significantly and influence material properties in profound ways.

  18. New stereology for the recovery of grain-boundary plane distributions in the crystal frame

    NASA Astrophysics Data System (ADS)

    Larsen, Ryan J.; Adams, Brent L.

    2004-07-01

    A new experimental method is given for recovering the probability-distribution function S v (hat n_A |Δ g). The function S v (hat n_A |Δ g) is the grain-boundary area per unit volume as a function of grain-boundary plane orientation (hat n_A ), given a lattice misorientation (Δ g) between the adjoining grains. The grain-boundary normal (hat n_A ) is expressed in the crystal frame in which the misorientation Δ g originates. The proposed method recovers the three-dimensional S v (hat n_A |Δ g) function using data taken from two-dimensional section planes. The method requires the measurement of many grain-boundary trace (in-plane) angles and lengths associated with grain boundaries of lattice misorientation. All such boundary traces may be observed from a single section plane if the crystallographic texture is sufficiently random. In heavily textured microstructures, the method requires the researcher to observe traces from multiple oblique section planes cut through the material. A method of quantitatively estimating whether the texture is sufficiently random is given. Simulations on both textured and nontextured microstructures demonstrate the validity of the method. Experimentally, the new method is used to analyze boundaries of misorientation (Σ3) observed in 304 stainless steel. Calculated grain-boundary plane-probability functions are shown to be consistent with what is already known.

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

    DOE PAGESBeta

    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

  20. Atomistic simulations of dislocation nucleation in single crystals and grain boundaries

    NASA Astrophysics Data System (ADS)

    Tschopp, Mark A., Jr.

    The objective of this research is to use atomistic simulations to investigate dislocation nucleation from grain boundaries in face-centered cubic aluminum and copper. This research primarily focuses on asymmetric tilt grain boundaries and has three main components. First, this research uses molecular statics simulations of the structure and energy of these faceted, dissociated grain boundary structures to show that Sigma3 asymmetric boundaries can be decomposed into the structural units of the Sigma3 symmetric tilt grain boundaries, i.e., the coherent and incoherent twin boundaries. Moreover, the energy for all Sigma3 asymmetric boundaries is predicted with only the energies of the Sigma3 symmetric boundaries and the inclination angle. Understanding the structure of these boundaries provides insight into dislocation nucleation from these boundaries. Further work into the structure and energy of other low order Sigma asymmetric boundaries and the spatial distribution of free volume within the grain boundaries also provides insight into dislocation nucleation mechanisms. Second, this research uses molecular dynamics deformation simulations with uniaxial tension applied perpendicular to these boundaries to show that the dislocation nucleation mechanisms in asymmetric boundaries are highly dependent on the faceted, dissociated structure. Grain boundary dislocation sources can act as perfect sources/sinks for dislocations or may violate this premise by increasing the dislocation content of the boundary during nucleation. Furthermore, simulations under uniaxial tension and uniaxial compression show that nucleation of the second partial dislocation in copper exhibits tension-compression asymmetry. Third, this research explores the development of models that incorporate the resolved stress components on the slip system of dislocation nucleation to predict the atomic stress required for dislocation nucleation from single crystals and grain boundaries. Single crystal

  1. Computer simulation of grain boundary self-diffusion in aluminum

    SciTech Connect

    Dragunov, Andrei S.; Weckman, A. V.; Demyanov, B. F.

    2014-10-06

    In the work study the process of self-diffusion in symmetric tilt grain boundaries (GB) with the axes misorientation [100], [110] and [111]. The research was carried out by the methods of computer simulation The objects of the research are the three GB of common and special type for each axis misorientation. The angles of misorientation of the common GB is amounted to 10°, 30° and 50°. The simulation was performed by the method of molecular dynamics in the temperature range from 600 to 1000 K, with an interval of 50 K. For research on the direction jumps atoms were built tracks the movement of atoms in the process of self-diffusion. The calculations have shown, that for all of GB is characterized by pronounced anisotropy of the jumps at low temperatures (< 700K). At temperatures near to the melting point directions of the jumps are isotropic only for three GB (Θ=30°[100], Θ=50=[100] and Σ5(013)[100]). For other GB such as [100] and [110] remains priority direction of diffusion along the nuclei GB dislocations. Arrenius curves have from one to three linear plots with different tilt. Change the tilt of Arrenius dependences testifies to the change in the mechanism of self-diffusion. The parameters of grainboundary self-diffusion were determined The activation energy of grainboundary diffusion in 4–5 times lower than the energy of activation of a volume self-diffusion of aluminum (about 200 KJ/mol). The minimum value of activation energy has GB 10° with the axis misorientation [100] (10,15 KJ/mol), maximum (104.12 Kj/mol) - a special GB Σ11(113)

  2. Atom probe study of grain boundary segregation in technically pure molybdenum

    SciTech Connect

    Babinsky, K.; Weidow, J.; Knabl, W.; Lorich, A.; Leitner, H.; Primig, S.

    2014-01-15

    Molybdenum, a metal with excellent physical, chemical and high-temperature properties, is an interesting material for applications in lighting-technology, high performance electronics, high temperature furnace construction and coating technology. However, its applicability as a structural material is limited because of the poor oxidation resistance at high temperatures and a brittle-to-ductile transition around room temperature, which is influenced by the grain size and the content of interstitial impurities at the grain boundaries. Due to the progress of the powder metallurgical production during the last decades, the amount of impurities in the current quality of molybdenum has become so small that surface sensitive techniques are not applicable anymore. Therefore, the atom probe, which allows the detection of small amounts of impurities as well as their location, seems to be a more suitable technique. However, a site-specific specimen preparation procedure for grain boundaries in refractory metals with a dual focused ion beam/scanning electron microscope is still required. The present investigation describes the development and successful application of such a site-specific preparation technique for grain boundaries in molybdenum, which is significantly improved by a combination with transmission electron microscopy. This complimentary technique helps to improve the visibility of grain boundaries during the last preparation steps and to evidence the presence of grain and subgrain boundaries without segregants in atom probe specimens. Furthermore, in industrially processed and recrystallized molybdenum sheets grain boundary segregation of oxygen, nitrogen and potassium is successfully detected close to segregated regions which are believed to be former sinter pores. - Highlights: • First study of grain boundary segregation in molybdenum by atom probe • Site-specific preparation technique by FIB and TEM successfully developed • Grain boundary segregation of

  3. In-situ investigations of grain boundary-fluid inclusion interaction in recrystallizing rock analogues

    NASA Astrophysics Data System (ADS)

    Schmatz, J.; Schenk, O.; Urai, J. L.

    2009-12-01

    Investigating the mobility of fluid inclusions and fluid-rock interaction helps characterizing the effect of pore fluid on i) mechanical properties of rocks and ii) transport properties of fluid through rock volume. We present results from deformation and annealing experiments in transmitted light using rock analogues containing a liquid phase. The deformation rig is a high-pressure (up to 30 MPa), high-temperature (up to 200°C) see-through vessel with a controlled pore fluid pressure system. Samples were made of bischofite-brine, camphor-ethanol, and camphor-ethylene mixtures with the solid being polycrystalline with grain sizes ranging from 200 to 600 µm and with varying solubility in the liquid phase. In all systems the liquid phase is predominantly observed in isolated fluid inclusions and fluid pockets along grain boundaries with sizes ranging from 1 to 50 µm. Results show the in-situ pore fluid morphology during grain boundary migration recrystallization with preferential leakage of fluid inclusions along grain boundaries. For grain boundary migration rates ranging from 10-10 to 10-6 ms-1 we observed Zener pinning, drag and drop of fluid inclusions by migrating grain boundaries, but also passage of grain boundaries over fluid inclusions without any noticeable interaction, all being dependent on fluid inclusion size and solubility. Systematic measurements allowed tracing the maximum velocity of dragged fluid inclusions as well as the drag-limiting grain boundary velocity. The effects of these limiting conditions on recrystallized texture and on mobility of isolated fluid inclusions are subject to numerical simulations using the microstructural modeling platform ELLE. Image sequence showing fluid inclusion detaching from migrating grain boundary. Systematic measurements on pore shape evolution through time provide us the base for an empirical solution for pore drag and drop. The dragging time can be described as a function of grain boundary velocity, pore

  4. Ultrafine-Grain Structure Formation in an Al-Mg-Sc Alloy During Warm ECAP

    NASA Astrophysics Data System (ADS)

    Sitdikov, Oleg; Avtokratova, Elena; Sakai, Taku; Tsuzaki, Kaneaki

    2013-02-01

    Microstructural evolution taking place during equal-channel angular pressing was studied in a commercial Al-6Mg-0.3Sc alloy at 523 K (250 °C) (~0.5 T m). The structural changes are mainly associated with development of microshear bands (MSBs) that are continuously formed by strain accumulation and microstructural heterogeneities in each pass, which result in fragmentation of coarse original grains. New ultrafine grains (UFGs) with moderate-to-high angle boundary misorientations are concurrently evolved in the interiors of MSBs accompanied by rigid body rotation at medium-to-large strains. Such strain-induced grain refinement process occurs very slowly and incompletely in the present heavily alloyed Al alloy, leading to formation of a mixed microstructure, i.e., the UFGs in colony and some weakly misoriented fragments of original grains. The microstructure evolved at ɛ ≈ 12 is characterized by a bimodal crystallite size distribution with two peaks at d 1 ≈ 0.2 to 0.3 μm and d 2 ≈ 0.6 to 0.7 μm, and the fraction of high angle boundaries of about 0.35 ± 0.05. The main factors promoting dynamic formation of UFGs and the effects of thermal processes on it during severe plastic deformation are discussed in detail.

  5. Potential barrier height at the grain boundaries of a poly-silicon nanowire.

    PubMed

    Shamir, Assaf; Amit, Iddo; Englander, Danny; Horvitz, Dror; Rosenwaks, Yossi

    2015-09-01

    We present measurements of the potential barrier height and its dependence on grain size in poly-silicon nanowire (P-SiNW) arrays. Measurements conducted using Kelvin probe force microscopy coupled with electrostatic simulations, enabled us also to extract the density of the grain boundary interface states and their energy distribution. In addition it was shown that the barrier height scales with the grain size as the square of the grain radius. PMID:26245190

  6. Analysis of grain boundary dislocations by large angle convergent beam electron diffraction.

    PubMed

    Morniroli, J P; Cherns, D

    1996-01-01

    Large angle convergent beam electron diffraction (LACBED) is used to analyse secondary dislocations in sigma3 and sigma9 grain boundaries in silicon. By selecting reflections from crystal planes common to the adjoining grains, LACBED images are insensitive to the boundaries except where dislocations are present. The dislocation images are closely similar to those for dislocations in single crystals and can be analysed by standard Cherns-Preston rules. It is shown that, for both boundaries, sufficient common reflections can be selected for a complete analysis, and that dislocations can be analysed assuming integer values of g x b, implying that the Burgers vectors are Displacement Shift Complete (DSC) lattice vectors. For both sigma3 and sigma9 boundaries, DSC dislocations are identified which are specific to these boundaries. The experimental conditions for the analysis of grain boundaries are explained, and the extension of the method to other coincidence boundaries is discussed. PMID:22666917

  7. A Fresh Plutonic Igneous Angrite Containing Grain Boundary Glass From Tamassint, Northwest Africa

    NASA Astrophysics Data System (ADS)

    Irving, A. J.; Kuehner, S. M.; Rumble, D.

    2006-12-01

    Tamassint Angrite: A small fragmented stone found in June 2006 south of Tamassint oasis in the Morocco-Algeria border region represents a new type of angrite lithology, unlike the coarse grained metamorphic or fine grained "basaltic" to quench-textured examples known previously. This extremely fresh, fusion-crusted specimen has a coarse grained (0.6-12 mm) plutonic igneous cumulate texture, and is composed of Al-Ti-rich clinopyroxene (33.4%), pure anorthite (28.6%), Ca-rich olivine (18.7%) with prominent exsolution lamellae (10-50 μm wide) of kirschsteinite, ulvöspinel (18.5%), and accessory glass, troilite and metal. Subhedral anorthite grains are partially enclosed within larger ulvöspinel grains. Mineral compositions are as follows: clinopyroxene (Fs20.8-33.3Wo53-54.9, Al2O3 = 5.7 to 9.4 wt.%, TiO2 = 0.9 to 2.9 wt.%, FeO/MnO = 85-278), olivine (Fa72.6-74.7Ln3.5-3.6, CaO = 2.1 wt.%, FeO/MnO = 70-87), kirschsteinite (Fa44.7-45.4Ln46-47.2, FeO/MnO = 73-82), ulvöspinel (TiO2 = 27.6 wt.%, Al2O3 = 5.5 wt.%). Reintegration of the kirschsteinite lamellae gives a pre-exsolution olivine composition of Fa68.1Ln12.2 with 7.3 wt.% CaO. Present along grain boundaries (notably between anorthite and ulvöspinel) are narrow (5-20 μm) curvilinear zones of glass associated with secondary kirschteinite, clinopyroxene and olivine (which show similar curvilinear morphology and truncate kirschsteinite lamellae). Glass compositions plot close to a mixing line between anorthite and ulvöspinel. Replicate oxygen isotopic analyses of acid-washed minerals by laser fluorination gave δ18O = 3.881, 3.845, δ17O = 1.967, 1.927, Δ17O = -0.0745, -0.0956 per mil (for TFL slope = 0.526). Comparison With NWA 2999: We previously showed [1] that angrite Northwest Africa 2999 is a metamorphically annealed breccia with distinctive symplectites and coronas representing forward and reverse versions of the same solid state reaction. We suggested that these disequilibrium textures required burial

  8. The absence of relative grain translation during superplastic deformation of an Al-Li-Mg-Cu-Zr alloy

    SciTech Connect

    Blackwell, P.L.; Bate, P.S. )

    1993-05-01

    The deformation of AA8090 Al-Li-Mg-Cu-Zr alloy at elevated temperature and slow strain rates has been investigated in uniaxial tension. Under suitable conditions, this material exhibited a high strain-rate sensitivity of the flow stress and was superplastic. This superplastic behavior was obtained in material with an initially elongated grain structure combined with a distribution of similarly oriented grains and low-angle grain boundaries that was not conducive to boundary sliding. Observations of the development of microstructure and of the crystallographic preferred orientation indicated that no significant rigid body translation and little rotation of grain interiors occurred up to strains of about 0.4 and that the probability of relative translation of grain interiors up to strains of at least 1 was low. The changes of structure observed could be accounted for by a combination of grain growth and grain rotation. The consequence of these observations on the grain switching and grain boundary sliding mechanisms generally assumed to operate during superplastic deformation is discussed, with the conclusion that those mechanisms may not be wholly appropriate for explaining high rate sensitivity in this material over the range of strain rates investigated.

  9. Micromechanisms of grain refinement during extrusion of Mg–0.3 at.% Al at low homologous temperature

    SciTech Connect

    Jäger, A.; Gärtnerová, V.; Mukai, T.

    2014-07-01

    Coarse grained Mg–0.3 at.% Al (0.33 in wt.%) alloy was processed by direct extrusion with a reduction ratio of 25:1 at a temperature of ∼ 433 K. The extrusion remainder was removed from the die and analysed in three distinct zones: the cast billet, the conical zone of extrusion die, and the as-extruded rod. The zones were characterized by electron backscatter diffraction (EBSD) and light microscopy techniques to identify the processes responsible for grain refinement. Complex networks of (10–12) twins in practically all grains produced a noticeable microstructural fragmentation even before the material reached the conical zone of the die. Deformation twinning extended up to the entrance zone of the conical die where it was followed by a continuous dynamic recrystallization (CDRX) that gradually changed low angle boundaries to high angle boundaries. It is apparent that geometrically necessary dislocations play a crucial role in the formation of new grain boundaries. CDRX results in a bimodal structure with grain diameters ∼ 3 and ∼ 30 μm. As a material flows through the conical zone, the ratio of large to small grains is progressively decreased by CDRX in favour of fine grains. The as-extruded microstructure (a rod 8 mm in diameter), with an average grain diameter of ∼ 2.1 μm, shows a strong texture where the vast majority of grains (99.99%) have the c-axis oriented at least 30° from the extrusion direction. - Highlights: • Coarse grained Mg–0.3 at.% Al alloy was extruded at temperature of ∼ 433 K. • Processes responsible for grain refinement were analysed in extrusion remainder. • In the first stage, complex (10–12) twinning produced a noticeable fragmentation. • Deformation twinning was followed by continuous dynamic recrystallization. • 99.99% of grains in extruded rod have c-axis oriented > 30° from extrusion direction.

  10. High-strength chemical-vapor-deposited graphene and grain boundaries.

    PubMed

    Lee, Gwan-Hyoung; Cooper, Ryan C; An, Sung Joo; Lee, Sunwoo; van der Zande, Arend; Petrone, Nicholas; Hammerberg, Alexandra G; Lee, Changgu; Crawford, Bryan; Oliver, Warren; Kysar, Jeffrey W; Hone, James

    2013-05-31

    Pristine graphene is the strongest material ever measured. However, large-area graphene films produced by means of chemical vapor deposition (CVD) are polycrystalline and thus contain grain boundaries that can potentially weaken the material. We combined structural characterization by means of transmission electron microscopy with nanoindentation in order to study the mechanical properties of CVD-graphene films with different grain sizes. We show that the elastic stiffness of CVD-graphene is identical to that of pristine graphene if postprocessing steps avoid damage or rippling. Its strength is only slightly reduced despite the existence of grain boundaries. Indentation tests directly on grain boundaries confirm that they are almost as strong as pristine. Graphene films consisting entirely of well-stitched grain boundaries can retain ultrahigh strength, which is critical for a large variety of applications, such as flexible electronics and strengthening components. PMID:23723231

  11. The grain and grain boundary impedance of sol–gel prepared thin layers of yttria stabilized zirconia (YSZ)

    PubMed Central

    Gerstl, M.; Navickas, E.; Leitgeb, M.; Friedbacher, G.; Kubel, F.; Fleig, J.

    2012-01-01

    Separating grain and grain boundary impedance contributions of ion conducting thin films is a highly non-trivial task. Recently, it could be shown that long, thin, closely spaced, and interdigitally arranged electrodes enabled such a separation on pulsed laser deposited yttria stabilized zirconia (YSZ) thin films. In this contribution, the same approach was used to investigate YSZ layers prepared by the sol–gel route on sapphire substrates. Grain and grain boundary properties were quantified for layers between 28 and 168 nm thickness. Only for the thinnest of the investigated layers, a deviation from macroscopic bulk properties was found, which could be correlated to interfacial strain in the epitaxial layer. A dependence of the preferential orientation on the film thickness was found.

  12. Surface transition on ice induced by the formation of a grain boundary.

    PubMed

    Pedersen, Christian; Mihranyan, Albert; Strømme, Maria

    2011-01-01

    Interfaces between individual ice crystals, usually referred to as grain boundaries, play an important part in many processes in nature. Grain boundary properties are, for example, governing the sintering processes in snow and ice which transform a snowpack into a glacier. In the case of snow sintering, it has been assumed that there are no variations in surface roughness and surface melting, when considering the ice-air interface of an individual crystal. In contrast to that assumption, the present work suggests that there is an increased probability of molecular surface disorder in the vicinity of a grain boundary. The conclusion is based on the first detailed visualization of the formation of an ice grain boundary. The visualization is enabled by studying ice crystals growing into contact, at temperatures between -20°C and -15°C and pressures of 1-2 Torr, using Environmental Scanning Electron Microscopy. It is observed that the formation of a grain boundary induces a surface transition on the facets in contact. The transition does not propagate across facet edges. The surface transition is interpreted as the spreading of crystal dislocations away from the grain boundary. The observation constitutes a qualitatively new finding, and can potentially increase the understanding of specific processes in nature where ice grain boundaries are involved. PMID:21915317

  13. Atomic-scale quantification of grain boundary segregation in nanocrystalline material.

    PubMed

    Herbig, M; Raabe, D; Li, Y J; Choi, P; Zaefferer, S; Goto, S

    2014-03-28

    Grain boundary segregation leads to nanoscale chemical variations that can alter a material's performance by orders of magnitude (e.g., embrittlement). To understand this phenomenon, a large number of grain boundaries must be characterized in terms of both their five crystallographic interface parameters and their atomic-scale chemical composition. We demonstrate how this can be achieved using an approach that combines the accuracy of structural characterization in transmission electron microscopy with the 3D chemical sensitivity of atom probe tomography. We find a linear trend between carbon segregation and the misorientation angle ω for low-angle grain boundaries in ferrite, which indicates that ω is the most influential crystallographic parameter in this regime. However, there are significant deviations from this linear trend indicating an additional strong influence of other crystallographic parameters (grain boundary plane, rotation axis). For high-angle grain boundaries, no general trend between carbon excess and ω is observed; i.e., the grain boundary plane and rotation axis have an even higher influence on the segregation behavior in this regime. Slight deviations from special grain boundary configurations are shown to lead to unexpectedly high levels of segregation. PMID:24724663

  14. Tilt grain boundaries in YBa sub 2 Cu sub 3 O sub 7-x thin films

    SciTech Connect

    Gao, Y.; Bai, G.; Chang, H.L.M.; Merkle, K.L.; Lam, D.J.

    1990-07-01

    Grain boundaries in YBa{sub 2}Cu{sub 3}O{sub 7-x} superconductor thin films grown on (001) MgO by metal-organic chemical vapor deposition (MOCVD) have been characterized using transmission electron microscopy (TEM) and high-resolution electron microscopy (HREM). It was found that the YBa{sub 2}Cu{sub 3}O{sub 7-x} thin films were highly textured with the c axes, or (001) orientation, nearly parallel between grains and perpendicular to the MgO substrate. A majority of the grain boundaries are low-angle boundaries with a tilt angle, {theta}, less than 15{degree}. The low-angle boundaries appear to be strongly faceted on an atomic scale in such a way that the boundary planes tend to be parallel to the (100), (010), or (110) lattice planes in one of the adjacent grains. Almost all of the lattice planes, except for a number of distorted regions along the boundaries, are continuous across the boundaries from one grain to another, accommodating the misorientation with a slight bending of the lattice planes. The small-angle boundaries are shown to consist of arrays of dislocations. A domain structure, formed by the interchange of a and b axes has been observed in large grains. The domain boundaries are strongly faceted with the (100) and (010) lattice planes parallel to the boundaries. These observations on the atomic structure of boundaries, are used to discuss the effect of grain boundaries on superconductor properties in YBa{sub 2}Cu{sub 3}O{sub 7-x} thin films. 15 refs., 9 figs.

  15. Creep deformation of grain boundary in a highly crystalline SiC fibre.

    PubMed

    Shibayama, Tamaki; Yoshida, Yutaka; Yano, Yasuhide; Takahashi, Heishichiro

    2003-01-01

    Silicon carbide (SiC) matrix composites reinforced by SiC fibres (SiC/SiC composites) are currently being considered as alternative materials in high Ni alloys for high-temperature applications, such as aerospace components, gas-turbine energy-conversion systems and nuclear fusion reactors, because of their high specific strength and fracture toughness at elevated temperatures compared with monolithic SiC ceramics. It is important to evaluate the creep properties of SiC fibres under tensile loading in order to determine their usefulness as structural components. However, it would be hard to evaluate creep properties by monoaxial tensile properties when we have little knowledge on the microstructure of crept specimens, especially at the grain boundary. Recently, a simple fibre bend stress relaxation (BSR) test was introduced by Morscher and DiCarlo to address this problem. Interpretation of the fracture mechanism at the grain boundary is also essential to allow improvement of the mechanical properties. In this paper, effects of stress applied by BSR test on microstructural evolution in advanced SiC fibres, such as Tyranno-SA including small amounts of Al, are described and discussed along with the results of microstructure analysis on an atomic scale by using advanced microscopy. PMID:12741492

  16. Analytical modeling of elastic-plastic wave behavior near grain boundaries in crystalline materials

    SciTech Connect

    Loomis, Eric; Greenfield, Scott; Luo, Shengnian; Swift, Damian; Peralta, Pedro

    2009-01-01

    It is well known that changes in material properties across an interface will produce differences in the behavior of reflected and transmitted waves. This is seen frequently in planar impact experiments, and to a lesser extent, oblique impacts. In anisotropic elastic materials, wave behavior as a function of direction is usually accomplished with the aid of velocity surfaces, a graphical method for predicting wave scattering configurations. They have expanded this method to account for inelastic deformation due to crystal plasticity. The set of derived equations could not be put into a characteristic form, but instead led to an implicit problem. to overcome this difficulty an algorithm was developed to search the parameters space defined by a wave normal vector, particle velocity vector, and a wave speed. A solution was said to exist when a set from this parameter space satisfied the governing vector equation. Using this technique they can predict the anisotropic elastic-plastic velocity surfaces and grain boundary scattering configuration for crystalline materials undergoing deformation by slip. Specifically, they have calculated the configuration of scattered elastic-plastic waves in anisotropic NiAl for an incident compressional wave propagating along a <111> direction and contacting a 45 degree inclined grain boundary and found that large amplitude transmitted waves exist owing to the fact that the wave surface geometry forces it to propagate near the zero Schmid factor direction <100>.

  17. Existence of nontrivial topologically protected states at grain boundaries in bilayer graphene: signatures and electrical switching

    NASA Astrophysics Data System (ADS)

    Jaskólski, W.; Pelc, M.; Chico, Leonor; Ayuela, A.

    2016-03-01

    Recent experiments [L. Ju, et al., Nature, 2015, 520, 650] confirm the existence of gapless states at domain walls created in gated bilayer graphene, when the sublattice stacking is changed from AB to BA. These states are significant because they are topologically protected, valley-polarized and give rise to conductance along the domain wall. Current theoretical models predict the appearance of such states only at domain walls, which preserve the sublattice order. Here we show that the appearance of the topologically protected states in stacking domain walls can be much more common in bilayer graphene, since they can also emerge in unexpected geometries, e.g., at grain boundaries with atomic-scale topological defects. We focus on a bilayer system in which one of the layers contains a line of octagon-double pentagon defects that mix graphene sublattices. We demonstrate that gap states are preserved even with pentagonal defects. Remarkably, unlike previous predictions, the number of gap states changes by inverting the gate polarization, yielding an asymmetric conductance along the grain boundary under gate reversal. This effect, linked to defect states, should be detectable in transport measurements and could be exploited in electrical switches.

  18. Existence of nontrivial topologically protected states at grain boundaries in bilayer graphene: signatures and electrical switching.

    PubMed

    Jaskólski, W; Pelc, M; Chico, Leonor; Ayuela, A

    2016-03-21

    Recent experiments [L. Ju, et al., Nature, 2015, 520, 650] confirm the existence of gapless states at domain walls created in gated bilayer graphene, when the sublattice stacking is changed from AB to BA. These states are significant because they are topologically protected, valley-polarized and give rise to conductance along the domain wall. Current theoretical models predict the appearance of such states only at domain walls, which preserve the sublattice order. Here we show that the appearance of the topologically protected states in stacking domain walls can be much more common in bilayer graphene, since they can also emerge in unexpected geometries, e.g., at grain boundaries with atomic-scale topological defects. We focus on a bilayer system in which one of the layers contains a line of octagon-double pentagon defects that mix graphene sublattices. We demonstrate that gap states are preserved even with pentagonal defects. Remarkably, unlike previous predictions, the number of gap states changes by inverting the gate polarization, yielding an asymmetric conductance along the grain boundary under gate reversal. This effect, linked to defect states, should be detectable in transport measurements and could be exploited in electrical switches. PMID:26931739

  19. Large-scale experimental and theoretical study of graphene grain boundary structures

    NASA Astrophysics Data System (ADS)

    Ophus, Colin; Shekhawat, Ashivni; Rasool, Haider; Zettl, Alex

    2015-11-01

    We have characterized the structure of 176 different single-layer graphene grain boundaries grown with chemical vapor deposition using >1000 experimental high-resolution transmission electron microscopy images using a semiautomated structure processing routine. We introduce an algorithm for generating grain boundary structures for a class of hexagonal two-dimensional materials and use this algorithm and molecular dynamics to simulate the structure of >79 000 linear graphene grain boundaries covering 4122 unique orientations distributed over the entire parameter space. The dislocation content and structural properties are extracted from all experimental and simulated boundaries, and various trends are explored. We find excellent agreement between the simulated and experimentally observed grain boundaries. Our analysis demonstrates the power of a statistically significant number of measurements as opposed to a small number of observations in atomic science.

  20. Properties of grain boundary networks in the NEEM ice core analyzed by combined transmission and reflection optical microscopy

    NASA Astrophysics Data System (ADS)

    Binder, Tobias; Weikusat, Ilka; Garbe, Christoph; Svensson, Anders; Kipfstuhl, Sepp

    2014-05-01

    others visible in ice-penetrating radar measurements) on the generation of sub-grain boundaries. [1] S. Kipfstuhl et al., 2006, Journal of Glaciology, 52, 398-406 [2] T. Binder et al., 2013, Journal of Microscopy, 250, 130-141 [3] I. Weikusat et al., 2011, Journal of Glaciology, 57, 111-120

  1. Statistical model for grain boundary and grain volume oxidation kinetics in UO{sub 2} spent fuel

    SciTech Connect

    Stout, R.B.; Shaw, H.F.; Einziger, R.E.

    1989-09-01

    This paper addresses statistical characteristics for the simplest case of grain boundary/grain volume oxidation kinetics of UO{sub 2} to U{sub 3}O{sub 7} for a fragment of a spent fuel pellet. It also presents a limited discussion of future extensions to this simple case to represent the more complex cases of oxidation kinetics in spent fuels. 17 refs., 1 fig.

  2. Strain induced grain boundary migration effects on grain growth of an austenitic stainless steel during static and metadynamic recrystallization

    SciTech Connect

    Paggi, A.; Angella, G.; Donnini, R.

    2015-09-15

    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 the 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.

  3. Computational Capabilities for Predictions of Interactions at the Grain Boundary of Refractory Alloys

    SciTech Connect

    Sengupta, Debasis; Kwak, Shaun; Vasenkov, Alex; Shin, Yun Kyung; Duin, Adri van

    2014-09-30

    New high performance refractory alloys are critically required for improving efficiency and decreasing CO2 emissions of fossil energy systems. The development of these materials remains slow because it is driven by a trial-and-error experimental approach and lacks a rational design approach. Atomistic Molecular Dynamic (MD) design has the potential to accelerate this development through the prediction of mechanical properties and corrosion resistance of new materials. The success of MD simulations depends critically on the fidelity of interatomic potentials. This project, in collaboration with Penn State, has focused on developing and validating high quality quantum mechanics based reactive potentials, ReaxFF, for Ni-Fe-Al-Cr-O-S system. A larger number of accurate density functional theory (DFT) calculations were performed to generate data for parameterizing the ReaxFF potentials. These potentials were then used in molecular dynamics (MD) and molecular dynamics-Monte Carlo (MD-MC) for much larger system to study for which DFT calculation would be prohibitively expensive, and to understand a number of chemical phenomena Ni-Fe-Al-Cr-O-S based alloy systems . These include catalytic oxidation of butane on clean Cr2O3 and pyrite/Cr2O3, interfacial reaction between Cr2O3 (refractory material) and Al2O3 (slag), cohesive strength of at the grain boundary of S-enriched Cr compared to bulk Cr and Ssegregation study in Al, Al2O3, Cr and Cr2O3 with a grain structure. The developed quantum based ReaxFF potential are available from the authors upon request. During this project, a number of papers were published in peer-reviewed journals. In addition, several conference presentations were made.

  4. Computational Capabilities for Predictions of Interactions at the Grain Boundary of Refractory Alloys

    SciTech Connect

    Sengupta, Debasis; Kwak, Shaun; Vasenkov, Alex; Shin, Yun Kyung; Duin, Adri van

    2014-09-30

    New high performance refractory alloys are critically required for improving efficiency and decreasing CO2 emissions of fossil energy systems. The development of these materials remains slow because it is driven by a trial-and-error experimental approach and lacks a rational design approach. Atomistic Molecular Dynamic (MD) design has the potential to accelerate this development through the prediction of mechanical properties and corrosion resistance of new materials. The success of MD simulations depends critically on the fidelity of interatomic potentials. This project, in collaboration with Penn State, has focused on developing and validating high quality quantum mechanics based reactive potentials, ReaxFF, for Ni-Fe-Al-Cr-O-S system. A larger number of accurate density functional theory (DFT) calculations were performed to generate data for parameterizing the ReaxFF potentials. These potentials were then used in molecular dynamics (MD) and molecular dynamics-Monte Carlo (MD-MC) for much larger system to study for which DFT calculation would be prohibitively expensive, and to understand a number of chemical phenomena Ni-Fe-Al-Cr-O-S based alloy systems . These include catalytic oxidation of butane on clean Cr2O3 and pyrite/Cr2O3, interfacial reaction between Cr2O3 (refractory material) and Al2O3 (slag), cohesive strength of at the grain boundary of S-enriched Cr compared to bulk Cr and Ssegregation study in Al, Al2O3, Cr and Cr2O3 with a grain structure. The developed quantum based ReaxFF potential are available from the authors upon request. During this project, a number of papers were published in peer-reviewed journals. In addition, several conference presentations were made.

  5. Bond mobility mechanism in grain boundary embrittlement: First-principles tensile tests of Fe with a P-segregated {Sigma}3 grain boundary

    SciTech Connect

    Yuasa, Motohiro; Mabuchi, Mamoru

    2010-09-01

    First-principles simulated tensile tests have been performed on Fe with a P-segregated grain boundary to investigate the nature of the bond mobility mechanism in grain boundary embrittlement. The first site for bond breaking was the Fe-P bond, despite its high charge density. This is because the Fe-P bond exhibited the covalentlike characteristics of a localized bonding and the mobility of electrons was reduced. The breaking of the Fe-P bond accelerated the breaking of the Fe-Fe bond around the Fe-P bond because the Fe-P bond breaking affected the electron density of states of the Fe-Fe bond. Thus, P segregation enhanced the grain boundary embrittlement in Fe.

  6. The embrittlement and de-embrittlement of grain boundaries in an Fe-Mn-Ni alloy due to grain boundary segregation of Mn

    SciTech Connect

    Heo, N.H.; Lee, H.C.

    1996-04-01

    A ductile-brittle-ductile (DBD) transition behavior in an age-hardenable Fe-8Mn-7Ni alloy has been analyzed in light of segregation and desegregation of alloying elements at prior austenite grain boundaries. The DBD transition in the alloy can be distinguished by two C-type curves: one corresponding to the start of zero tensile elongation and the other to the finish. The activation energies for ductile-to-brittle and brittle-to-ductile transitions are in close agreement with that for age hardening. Manganese content at the prior austenite grain boundaries was analyzed by Auger electron spectroscopy, and intergranular fracture strength at the brittle fracture region showed inverse trends with Mn concentration at the grain boundaries. All these observations strongly suggest that manganese segregation and its desegregation are responsible for the DBD transition of this alloy.

  7. Migration of grain boundaries and triple junctions in high-purity aluminum during annealing after slight cold rolling

    SciTech Connect

    Yin, Wenhong; Wang, Weiguo; Fang, Xiaoying; Qin, Congxiang; Xing, Xiaoguang

    2015-09-15

    Grain orientations and grain boundary migrations near triple junctions in a high purity aluminum were analyzed by electron back scattered diffraction. The results indicate that there are good correlations between the Schmid factors or Taylor factors and the misorientation values of point to original point in grains near the triple junctions in a slightly deformed sample. Grains with higher Schmid factors or lower Taylor factors typically correspond to higher misorientation values near the triple junctions. In a subsequent annealing at 400 °C, both grain boundaries and triple junctions migrate, but the former leave ghost lines. During such migration, a grain boundary grows from the grain with lower Schmid factor (higher Taylor factor) into the grain with higher Schmid factor (lower Taylor factor). Usually, the amount of migration of a grain boundary is considerably greater than that of a triple junction, and the grain boundary becomes more curved after migration. These observations indicate that the triple junctions have drag effects on grain boundary migration. - Highlights: • Polycrystalline aluminum with fine grains about 30 μm were used. • Off-line in situ EBSD was used to identify TJs before and after annealing. • Grains with higher SFs have higher misorientation values near TJs after deformation. • Grain boundaries grow from hard grains into soft grains during annealing. • Triple junctions have drag effects on grain boundaries migration.

  8. Ab Initio Modeling of Thermal Barrier Coatings: Effects of Dopants and Impurities on Interface Adhesion, Diffusion and Grain Boundary Strength

    NASA Astrophysics Data System (ADS)

    Ozfidan, Asli Isil

    2011-12-01

    The aim of this thesis is to investigate the effects of additives, reactive elements and impurities, on the lifetime of thermal barrier coatings. The thesis consists of a number of studies on interface adhesion, impurity diffusion, grain boundary sliding and cleavage processes and their impact on the mechanical behaviour of grain boundaries. The effects of additives and impurity on interface adhesion were elaborated by using total energy calculations, electron localization and density of states, and by looking into the atomic separations. The results of these calculations allow the assessment of atomic level contributions to changes in the adhesive trend. Formation of new bonds across the interface is determined to improve the adhesion in reactive element(RE)-doped structures. Breaking of the cross interface bonds and sulfur(S)-oxygen(O) repulsion is found responsible for the decreased adhesion after S segregation. Interstitial and vacancy mediated S diffusion and the effects of Hf and Pt on the diffusion rate of S in bulk NiAl are studied. Hf is shown to reduce the diffusion rate, and the preferred diffusion mechanism of S and the influence of Pt are revealed to be temperature dependent. Finally, the effects of reactive elements on alumina grain boundary strength are studied. Reactive elements are shown to improve both the sliding and cleavage resistance, and the analysis of atomic separations suggest an increased ductility after the addition of quadrivalent Hf and Zr to the alumina grain boundaries.

  9. The influence of temperature and grain boundary volume on the resistivity of nanocrystalline nickel

    NASA Astrophysics Data System (ADS)

    Darnbrough, J. E.; Roebuck, B.; Flewitt, P. E. J.

    2015-11-01

    The thermal stability and modes of recrystallisation of nanocrystalline nickel has been observed through a conduction-based non-destructive test. Resistivity measurements have been utilised to quantify grain boundary volume fraction and microstructure. This observation makes clear the distinction of the factors that contribute to resistivity and demonstrates that these contributions are related to microstructure, either directly or in-directly. In static systems, the contribution of ordered grains and low-order grain boundary atomic arrangements in small grained material has been measured and correlated with resistivity. Measurements of in-situ resistivity conducted at high temperature gives changes with time which are related to grain growth, during heat treatment. This shows that resistivity can be used as a technique for observing the microstructure and grain growth of small grained material.

  10. The influence of temperature and grain boundary volume on the resistivity of nanocrystalline nickel

    SciTech Connect

    Darnbrough, J. E. Flewitt, P. E. J.; Roebuck, B.

    2015-11-14

    The thermal stability and modes of recrystallisation of nanocrystalline nickel has been observed through a conduction-based non-destructive test. Resistivity measurements have been utilised to quantify grain boundary volume fraction and microstructure. This observation makes clear the distinction of the factors that contribute to resistivity and demonstrates that these contributions are related to microstructure, either directly or in-directly. In static systems, the contribution of ordered grains and low-order grain boundary atomic arrangements in small grained material has been measured and correlated with resistivity. Measurements of in-situ resistivity conducted at high temperature gives changes with time which are related to grain growth, during heat treatment. This shows that resistivity can be used as a technique for observing the microstructure and grain growth of small grained material.

  11. Mantle region accommodating two-dimensional grain boundary sliding in ODS ferritic steel

    NASA Astrophysics Data System (ADS)

    Masuda, Hiroshi; Tobe, Hirobumi; Sato, Eiichi; Sugino, Yoshito; Ukai, Shigeharu

    2015-07-01

    Two-dimensional grain-boundary sliding (GBS) was achieved microscopically in an oxide-dispersion-strengthened ferritic steel with an elongated and aligned grain structure, which was deformed perpendicular to the long axis. At the border between superplastic regions II and III, microscopic deformation was observed using sub-micron grids drawn on the material surface using a focused ion beam. GBS was accommodated by intragranular deformations in narrow areas around grain boundaries, which has been predicted by earlier researchers as characteristics of the core-mantle model. These observations suggest that dislocations slip only in the mantle regions around wavy boundaries to relax the stress concentration caused by GBS during superplasticity.

  12. Grain boundary enhanced carrier collection in CdTe solar cells

    SciTech Connect

    Li, Chen; Wu, Yelong; Poplawsky, Jonathan D; Paudel, Naba; Yin, Wanjian; Pennycook, Timothy; Haigh, Sarah; Oxley, Mark P; Lupini, Andrew R; Al-jassim, Mowafak; Pennycook, Stephen J; Yan, Yanfa

    2014-01-01

    The atomic structure and composition of grain boundaries in CdCl2 treated CdTe solar cells have been determined with aberration-corrected scanning transmission electron microscopy and electron energy loss spectroscopy. A high fraction of Te in the grain boundary regions has been substituted by Cl. Density functional calculations reveal the origin of such segregation levels, and further indicate the GBs are likely inverted to n-type, establishing local P-N junctions, which help to separate electron-hole carriers. The results are in good agreement with electron beam induced current observations of high collection efficiency at grain boundaries.

  13. [Scanning tunnelling microscopy and spectroscopy of ceramic grain boundaries]. [Annual report, September 1992--September 1993

    SciTech Connect

    Not Available

    1993-10-01

    Objective is to study the local geometric and electronic structure at grain boundaries in oxides; this was motivated by the potential to use STM and tunneling spectroscopy on semiconducting ceramics. In order to understand the imaging of low conductivity materials, a number of transition metal oxides were examined: ZnO, TiO{sub 2}. Spatial resolution limits are considered. Conductance profiles across silicon grain boundaries are compared with those across more complex SrTiO{sub 3} grain boundaries. Calculations of space charge in complex oxides are presented. A SEM/STM was constructed which operates in ultrahigh vacuum and has large scale positioning capability (> 1 cm).

  14. Negligible effect of grain boundaries on the thermal conductivity of rocks

    NASA Astrophysics Data System (ADS)

    Vandersande, J. W.; Pohl, R. O.

    1982-08-01

    The thermal conductivity of marble, gabbro, quartz-monzonite, basalt and of labradorite was measured between 0.3 and 80 K. In all cases, the phonon mean free paths ℓ¯ were found to increase with decreasing temperature, but even at the lowest temperatures, ℓ¯ was far smaller than the average grain sizes. This demonstrates that phonon scattering by grain boundaries has very little influence on the heat transport in these rocks. Evidence is presented that lamellae due to twinning or exsolution, rod-like large inclusions, and density fluctuations inside the grains mask the effect of grain boundaries.

  15. Negligible effect of grain boundaries on the thermal conductivity of rocks

    SciTech Connect

    Vandersande, J.W.; Pohl, R.O.

    1982-08-01

    The thermal conductivity of marble, gabbro, quartz-monzonite, basalt and of labradorite was measured between 0.3 and 80 K. In all cases, the phonon mean free paths l-bar were found to increase with decreasing temperature, but even at the lowest temperatures, l-bar was far smaller than the average grain sizes. This demonstrates that phonon scattering by grain boundaries has very little influence on the heat transport in these rocks. Evidence is presented that lamellae due to twinning or exsolution, rod-like large inclusions, and density fluctuations inside the grains mask the effect of grain boundaries.

  16. Open grain boundaries of quartz as fluid pathways in metamorphic rocks

    NASA Astrophysics Data System (ADS)

    Kruhl, J. H.; Wirth, R.; Morales, L. F. G.

    2012-04-01

    TEM analyses coupled with SEM/FIB sequential imaging of quartz from a metamorphic contact aureole and from greenschist-facies regional metamorphism shows that quartz grain boundaries are partly open on the nanometre scale. Three different types of voids occur: (i) up to 500 nm wide open zones parallel to the grain boundaries, (ii) cavities of variable shape and up to micrometer size along the open grain boundaries, and (iii) cone-shaped, nanometre-sized depressions at sites where dislocation lines meet the open grain boundaries. From animations generated with a pile of 100 pictures it is obvious that in three dimensions the larger cavities are interconnected and form channel-like structures which 'migrate' along the grain boundaries and change in dimensions and shape. Consequently, the partly connected open grain boundaries and cavities form a pathway for fluid percolation. Comparison between the measurements and the results of semi-quantitative modelling indicates that the partially open grain boundaries most probably result (i) from reduction of cell dimensions during cooling below the diffusion threshold of quartz (~300°C; Voll, 1976) and (ii) from the fact that this reduction is anisotropic, i.e., different for different crystallographic directions (Kihara, 1990). Preliminary imaging of phase boundaries of quartz, plagioclase, K-feldspar, amphibole and pyroxene and of grain boundaries in calcite show similar features: several hundred nanometre wide open zones parallel to the boundaries and cavities of variable shape and size, often with euhedral segmentation. In addition, newly-grown, partly euhedral crystalline matter of similar composition as the neighbouring minerals may cover the open grain boundaries. These observations indicate locally strong dissolution-precipitation processes within a connected network of open grain and phase boundaries. All these minerals are common in rocks of the middle and lower continental crust, which partly cooled from higher

  17. A Tool for Local Thickness Determination and Grain Boundary Characterization by CTEM and HRTEM Techniques.

    PubMed

    Kiss, Ákos K; Rauch, Edgar F; Pécz, Béla; Szívós, János; Lábár, János L

    2015-04-01

    A new approach for measurement of local thickness and characterization of grain boundaries is presented. The method is embodied in a software tool that helps to find and set sample orientations useful for high-resolution transmission electron microscopic (HRTEM) examination of grain boundaries in polycrystalline thin films. The novelty is the simultaneous treatment of the two neighboring grains and orienting both grains and the boundary plane simultaneously. The same metric matrix-based formalism is used for all crystal systems. Input into the software tool includes orientation data for the grains in question, which is determined automatically for a large number of grains by the commercial ASTAR program. Grain boundaries suitable for HRTEM examination are automatically identified by our software tool. Individual boundaries are selected manually for detailed HRTEM examination from the automatically identified set. Goniometer settings needed to observe the selected boundary in HRTEM are advised by the software. Operation is demonstrated on examples from cubic and hexagonal crystal systems. PMID:25801740

  18. Analysis of defect structure in silicon. Effect of grain boundary density on carrier mobility in UCP material

    NASA Technical Reports Server (NTRS)

    Dunn, J.; Stringfellow, G. B.; Natesh, R.

    1982-01-01

    The relationships between hole mobility and grain boundary density were studied. Mobility was measured using the van der Pauw technique, and grain boundary density was measured using a quantitative microscopy technique. Mobility was found to decrease with increasing grain boundary density.

  19. Calculation of grain boundary normals directly from 3D microstructure images

    SciTech Connect

    Lieberman, E. J.; Rollett, A. D.; Lebensohn, R. A.; Kober, E. M.

    2015-03-11

    The determination of grain boundary normals is an integral part of the characterization of grain boundaries in polycrystalline materials. These normal vectors are difficult to quantify due to the discretized nature of available microstructure characterization techniques. The most common method to determine grain boundary normals is by generating a surface mesh from an image of the microstructure, but this process can be slow, and is subject to smoothing issues. A new technique is proposed, utilizing first order Cartesian moments of binary indicator functions, to determine grain boundary normals directly from a voxelized microstructure image. In order to validate the accuracy of this technique, the surface normals obtained by the proposed method are compared to those generated by a surface meshing algorithm. Specifically, the local divergence between the surface normals obtained by different variants of the proposed technique and those generated from a surface mesh of a synthetic microstructure constructed using a marching cubes algorithm followed by Laplacian smoothing is quantified. Next, surface normals obtained with the proposed method from a measured 3D microstructure image of a Ni polycrystal are used to generate grain boundary character distributions (GBCD) for Σ3 and Σ9 boundaries, and compared to the GBCD generated using a surface mesh obtained from the same image. Finally, the results show that the proposed technique is an efficient and accurate method to determine voxelized fields of grain boundary normals.

  20. Calculation of grain boundary normals directly from 3D microstructure images

    DOE PAGESBeta

    Lieberman, E. J.; Rollett, A. D.; Lebensohn, R. A.; Kober, E. M.

    2015-03-11

    The determination of grain boundary normals is an integral part of the characterization of grain boundaries in polycrystalline materials. These normal vectors are difficult to quantify due to the discretized nature of available microstructure characterization techniques. The most common method to determine grain boundary normals is by generating a surface mesh from an image of the microstructure, but this process can be slow, and is subject to smoothing issues. A new technique is proposed, utilizing first order Cartesian moments of binary indicator functions, to determine grain boundary normals directly from a voxelized microstructure image. In order to validate the accuracymore » of this technique, the surface normals obtained by the proposed method are compared to those generated by a surface meshing algorithm. Specifically, the local divergence between the surface normals obtained by different variants of the proposed technique and those generated from a surface mesh of a synthetic microstructure constructed using a marching cubes algorithm followed by Laplacian smoothing is quantified. Next, surface normals obtained with the proposed method from a measured 3D microstructure image of a Ni polycrystal are used to generate grain boundary character distributions (GBCD) for Σ3 and Σ9 boundaries, and compared to the GBCD generated using a surface mesh obtained from the same image. Finally, the results show that the proposed technique is an efficient and accurate method to determine voxelized fields of grain boundary normals.« less

  1. The role of confinement on stress-driven grain boundary motion in nanocrystalline aluminum thin films

    NASA Astrophysics Data System (ADS)

    Gianola, Daniel S.; Farkas, Diana; Gamarra, Martin; He, Mo-rigen

    2012-12-01

    3D molecular dynamics simulations are performed to investigate the role of microstructural confinement on room temperature stress-driven grain boundary (GB) motion for a general population of GBs in nanocrystalline Al thin films. Detailed analysis and comparison with experimental results reveal how coupled GB migration and GB sliding are manifested in realistic nanoscale networks of GBs. The proximity of free surfaces to GBs plays a significant role in their mobility and results in unique surface topography evolution. We highlight the effects of microstructural features, such as triple junctions, as constraints to otherwise uninhibited GB motion. We also study the pinning effects of impurities segregated to GBs that hinder their motion. Finally, the implications of GB motion as a deformation mechanism governing the mechanical behavior of nanocrystalline materials are discussed.

  2. Simulation of the Process of Grain-Boundary Melting in Aluminum

    NASA Astrophysics Data System (ADS)

    Weckman, A. V.; Demyanov, B. F.; Dragunov, A. S.

    2016-04-01

    An MD-simulation of the process of grain-boundary (GB) melting in aluminum is performed. General- and special-type GBs with the [100]-, [110]- and [111]-misorientations are investigated. It is shown that most GBs have lower melting temperatures than that of the single crystal. Grain-boundary melting occurs within the temperature interval from 0.75Tmelt to 0.95Tmelt. Low-angle boundaries and a special Σ11(113) boundary are found to be high-melting.

  3. Simulation of the Process of Grain-Boundary Melting in Aluminum

    NASA Astrophysics Data System (ADS)

    Weckman, A. V.; Demyanov, B. F.; Dragunov, A. S.

    2016-04-01

    An MD-simulation of the process of grain-boundary (GB) melting in aluminum is performed. General- and special-type GBs with the [100]-, [110]- and [111]-misorientations are investigated. It is shown that most GBs have lower melting temperatures than that of the single crystal. Grain-boundary melting occurs within the temperature interval from 0.75 Tmelt to 0.95 Tmelt. Low-angle boundaries and a special Σ11(113) boundary are found to be high-melting.

  4. Experimental Characterization and Simulation of Slip Transfer at Grain Boundaries and Microstructurally-Sensitive Crack Propagation

    NASA Technical Reports Server (NTRS)

    Gupta, Vipul; Hochhalter, Jacob; Yamakov, Vesselin; Scott, Willard; Spear, Ashley; Smith, Stephen; Glaessgen, Edward

    2013-01-01

    A systematic study of crack tip interaction with grain boundaries is critical for improvement of multiscale modeling of microstructurally-sensitive fatigue crack propagation and for the computationally-assisted design of more durable materials. In this study, single, bi- and large-grain multi-crystal specimens of an aluminum-copper alloy are fabricated, characterized using electron backscattered diffraction (EBSD), and deformed under tensile loading and nano-indentation. 2D image correlation (IC) in an environmental scanning electron microscope (ESEM) is used to measure displacements near crack tips, grain boundaries and within grain interiors. The role of grain boundaries on slip transfer is examined using nano-indentation in combination with high-resolution EBSD. The use of detailed IC and EBSD-based experiments are discussed as they relate to crystal-plasticity finite element (CPFE) model calibration and validation.

  5. Silicon Grain Boundary Diffusion in Forsterite and Implications to Upper Mantle Rheology

    NASA Astrophysics Data System (ADS)

    Fei, H.; Koizumi, S.; Sakamoto, N.; Hashiguchi, M.; Yurimoto, H.; Marquardt, K.; Miyajima, N.; Yamazaki, D.; Katsura, T.

    2014-12-01

    Plastic deformation of minerals in the Earth's interior is controlled by diffusion creep (including Coble creep and Nabarro-Herring creep) and dislocation creep. Diffusion creep makes Newtonian rheology and seismic isotropy, whereas dislocation creep makes non-Newtonian rheology and seismic anisotropy. Determination of the dominant creep mechanism in the Earth's interior is thus essential to understand the geodynamics. Experimental deformation studies on olivine suggested that the dominant creep mechanism in the upper mantle changes from dislocation to diffusion creep at 200-300 km depth [1, 2]. However, those studies may misunderstood the creep rate due to experimental difficulties [3, 4]. It is necessary to independently examine the creep mechanisms in the upper mantle. Coble diffusion creep in olivine is controlled by Si grain-boundary diffusion, whereas dislocation and Nabarro-Herring diffusion creeps are controlled by Si lattice diffusion. We have already reported Si lattice diffusion rate in iron-free olivine [3, 4]. In this study, we systematically measured Si grain boundary diffusion rate in forserite aggregates at 1 atm -13 GPa, 1100-1600 K, and bulk water content from <1 up to ~500 wt. ppm using multi-anvil apparatus and ambient pressure gas-mixing furnace. The diffusion profiles, water contents before and after diffusion, and microstructures of the samples were analyzed by SIMS, FT-IR, and TEM, respectively. The activation energy, activation volume, and water content exponent for Si grain boundary diffusion are found to be 245±10 kJ/mol, 1.8±0.2 cm3/mol, and 0.22±0.05, respectively. Our results suggest that 1) pressure does not change the dominant creep mechanism; 2) Coble creep dominates at low temperature whereas dislocation or Nabarro-Herring creep does at high temperature; (3) water effect on olivine creeps are all small. Dislocation creep dominates the entire asthenosphere, namely, the creep mechanism transition at 200-300 km depth does not occur

  6. Molecular dynamics simulation of temperature profile in partially hydrogenated graphene and graphene with grain boundary.

    PubMed

    Lotfi, Erfan; Neek-Amal, M; Elahi, M

    2015-11-01

    Temperature profile in graphene, graphene with grain boundary and vacancy defects and hydrogenated graphene with different percentage of H-atoms are determined using molecular dynamics simulation. We also obtained the temperature profile in a graphene nanoribbon containing two types of grain boundaries with different misorientation angles, θ=21.8° and θ=32.2°. We found that a temperature gap appears in the temperature profile of a graphene nanoribbon with a grain boundary at the middle. Moreover, we found that the temperature profile in the partially hydrogenated graphene varies with the percentage of hydrogens, i.e. the C:H ratio. Our results show that a grain boundary line in the graphene sheet can change the thermal transport through the system which might be useful for controlling thermal flow in nanostructured graphene. PMID:26356047

  7. Chemomechanical Origin of Hydrogen Trapping at Grain Boundaries in fcc Metals.

    PubMed

    Zhou, Xiao; Marchand, Daniel; McDowell, David L; Zhu, Ting; Song, Jun

    2016-02-19

    Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites through polyhedral tessellation and first-principles calculations, we study hydrogen adsorption at grain boundaries in a variety of face-centered cubic metals of Ni, Cu, γ-Fe, and Pd. We discover the chemomechanical origin of the variation of adsorption energetics for interstitial hydrogen at grain boundaries. A general chemomechanical formula is established to provide accurate assessments of hydrogen trapping and segregation energetics at grain boundaries, and it also offers direct explanations for certain experimental observations. The present study deepens our mechanistic understanding of the role of grain boundaries in hydrogen embrittlement and points to a viable path towards predictive microstructure engineering against hydrogen embrittlement in structural metals. PMID:26943544

  8. Grain Boundary Engineering the Mechanical Properties of Allvac 718Plus(Trademark) Superalloy

    NASA Technical Reports Server (NTRS)

    Gabb, Timothy P.; Telesman, Jack; Garg, Anita; Lin, Peter; Provenzano, virgil; Heard, Robert; Miller, Herbert M.

    2010-01-01

    Grain Boundary Engineering can enhance the population of structurally-ordered "low S" Coincidence Site Lattice (CSL) grain boundaries in the microstructure. In some alloys, these "special" grain boundaries have been reported to improve overall resistance to corrosion, oxidation, and creep resistance. Such improvements could be quite beneficial for superalloys, especially in conditions which encourage damage and cracking at grain boundaries. Therefore, the effects of GBE processing on high-temperature mechanical properties of the cast and wrought superalloy Allvac 718Plus (Allvac ATI) were screened. Bar sections were subjected to varied GBE processing, and then consistently heat treated, machined, and tested at 650 C. Creep, tensile stress relaxation, and dwell fatigue crack growth tests were performed. The influences of GBE processing on microstructure, mechanical properties, and associated failure modes are discussed.

  9. Complex Nanotwin Substructure of an Asymmetric Σ 9 Tilt Grain Boundary in a Silicon Polycrystal

    NASA Astrophysics Data System (ADS)

    Stoffers, A.; Ziebarth, B.; Barthel, J.; Cojocaru-Mirédin, O.; Elsässer, C.; Raabe, D.

    2015-12-01

    Grain boundaries in materials have substantial influences on device properties, for instance on mechanical stability or electronic minority carrier lifetime in multicrystalline silicon solar cells. This applies especially to asymmetric, less ordered or faceted interface portions. Here, we present the complex atomic interface structure of an asymmetric Σ 9 tilt grain boundary in silicon, observed by high resolution scanning transmission electron microscopy (HR-STEM) and explained by atomistic modeling and computer simulation. Structural optimization of interface models for the asymmetric Σ 9 and related symmetrical Σ 9 and Σ 3 tilt grain boundaries, by means of molecular-statics simulations with empirical silicon potentials in combination with first-principles calculations, results in a faceted asymmetric interface structure, whose grain-boundary energy is so low that it is likely to exist. The simulated local atomic structures match the observed HR-STEM images very well.

  10. Phase-field model of strain-induced grain-boundary premelting

    NASA Astrophysics Data System (ADS)

    Wang, Nan; Spatschek, Robert; Karma, Alain

    2008-03-01

    Grain-boundary premelting depends in a complex way on the relative magnitude of the solid-liquid interfacial free-energy and grain boundary energy as well as temperature and strain. We study this dependence in a bicrystal geometry using a phenomenological three-order parameter phase-field model. This model describes the short scale attractive or repulsive interaction between crystal-melt interfaces and macroscopic linear elasticity including the important effect of the density contrast between solid and liquid. The model exhibits a rich behavior characterized by single or multiple premelting transitions between dry or wet grain boundaries with different liquid layer thicknesses as a function of applied tensile stress. The results have important implications for the phenomenon of liquid metal embrittlement associated with the stress-driven penetration of nanometric liquid films along grain boundaries.

  11. Influence of grain boundaries misorientation angle on intergranular corrosion in 2024-T3 aluminium

    NASA Astrophysics Data System (ADS)

    Bałkowiec, A.; Michalski, J.; Matysiak, H.; Kurzydlowski, K. J.

    2011-12-01

    The special attention has been paid to the influence of misorientation angle of a random grain boundary (GB) on susceptibility to intergranular attack. The detailed observations of the microstructure of the intergranular corrosion (IGC) in 2024-T3 aluminium alloy (AA2024-T3) subjected to galvanic corrosion tests in two different solutions containing chloride ions (0.1 M and 0.5 M NaCl) were carried out using Scanning Electron Microscopy (SEM). The Electron Backscattered Diffraction (EBSD) technique was used to determine the grain boundary character distribution (GBCD) in the initial sample and a GBCD of corroded grain boundaries on a sample subjected to the corrosion test. The results are discussed in terms of the influence of the misorientation angle on the susceptibility of the grain boundaries to corrosion.

  12. Improved toughness of refractory compounds. [with elimination of the grain boundary phase

    NASA Technical Reports Server (NTRS)

    Wright, T. R.; Niesz, D. E.

    1974-01-01

    The concept of grain-boundary-engineering through elimination of the grain-boundary silicate phase in silicon nitride was developed. The process involved removal of the silica from the nitride powder via a thermal treatment coupled with the use of nitride additives to compensate the remaining oxygen. Magnesium and aluminum nitrides are found to be the most effective additive for use as oxygen compensators. Strength decreases at elevated temperatures are not observed in the alumina containing material. The creep rate of a dual additive sialon composition was two orders of magnitude lower at 1400 C than commercial silicon nitride. A cursory analysis of the creep mechanism indicate that grain-boundary sliding is avoided through elimination of the grain-boundary silicate phase.

  13. Formalism for the calculation of local elastic constants at grain boundaries by means of atomistic simulation

    NASA Astrophysics Data System (ADS)

    Kluge, M. D.; Wolf, D.; Lutsko, J. F.; Phillpot, S. R.

    1990-03-01

    A new formalism for use in atomistic simulations to calculate the full local elastic-constant tensor in terms of local stresses and strains is presented. Results of simulations on a high-angle (001) twist grain boundary are illustrated, using both a Lennard-Jones potential for Cu and an embedded-atom potential for Au. The two conceptionally rather different potentials show similar anomalies in all elastic constants, confined to within a few lattice planes of the grain boundary, with an especially dramatic reduction in the resistance to shear parallel to the grain-boundary plane. It is found that the primary cause of the anomalies is the atomic disorder near the grain boundary, as evidenced by the slice-by-slice radial distribution functions for the inhomogeneous interface system.

  14. Coincident site lattice bi-crystals growth-Impurity segregation towards grain boundaries

    NASA Astrophysics Data System (ADS)

    Autruffe, Antoine; Vines, Lasse; Arnberg, Lars; Di Sabatino, Marisa

    2015-04-01

    Bi-crystal silicon ingots with coincident site lattice (CSL) grain boundaries (GB), namely Σ3, Σ9, Σ27a, have been grown in a small scale Bridgman type furnace at 3 μm/s. Melts have been intentionally polluted with 25 ppma of copper and indium. Segregation of these impurities towards the central grain boundaries has been assessed by secondary ion mass spectrometry (SIMS). Influence of topological imperfections and grain boundary nature has been investigated. While copper segregation towards Σ3 GB has not been detected, copper has been found to diffuse towards Σ9 and Σ27a GB, especially at steps and GB junctions. Indium segregation has not been detected at any GB. This indicates that slow-diffusing element segregation towards GB depends on the boundary nature, and/or the grains orientation.

  15. Chemomechanical Origin of Hydrogen Trapping at Grain Boundaries in fcc Metals

    NASA Astrophysics Data System (ADS)

    Zhou, Xiao; Marchand, Daniel; McDowell, David L.; Zhu, Ting; Song, Jun

    2016-02-01

    Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites through polyhedral tessellation and first-principles calculations, we study hydrogen adsorption at grain boundaries in a variety of face-centered cubic metals of Ni, Cu, γ -Fe , and Pd. We discover the chemomechanical origin of the variation of adsorption energetics for interstitial hydrogen at grain boundaries. A general chemomechanical formula is established to provide accurate assessments of hydrogen trapping and segregation energetics at grain boundaries, and it also offers direct explanations for certain experimental observations. The present study deepens our mechanistic understanding of the role of grain boundaries in hydrogen embrittlement and points to a viable path towards predictive microstructure engineering against hydrogen embrittlement in structural metals.

  16. Si grain-boundary diffusion in forsterite as a function of pressure, temperature and water content

    NASA Astrophysics Data System (ADS)

    Katsura, T.; Fei, H.; Koizumi, S.; Hiraga, T.; Sakamoto, N.; Hashiguchi, M.; Yurimoto, H.; Yamazaki, D.

    2013-12-01

    In order to estimate the rate of Coble creep of olivine under various regions in the upper mantle, we have measured Si grain-boundary diffusion coefficients of forsterite aggregates. The grain sizes of the aggregates were 0.6 μm in most runs, and 2 μm in some runs to confirm that the Si diffusion occurs in grain boundaries. Measurement for samples without detectable amount of water by FT-IR spectroscopy was conducted at temperatures of 1200 to 1600 K at a pressure of 8 GPa and at pressures of 0 to 13 GPa at a temperature of 1300 K, which gives the activation energy and volume of 240×10 kJ/mol and 1.8×0.2 cm3/mol, respectively. Thus, the activation energy of the grain-boundary diffusion is much smaller than that of the lattice diffusion (415×10 kJ/mol), although its activation volume is identical to that of the lattice diffusion (1.7×0.2 cm3/mol). Measurement for hydrous samples was also conducted at temperatures of 1200 to 1600 K at a pressure of 8 GPa. The water contents in grain boundaries were estimated by subtracting the contribution of the lattice water from the bulk water in FT-IR spectra and normalizing them by the area of grain boundaries. The range of grain-boundary water was up to 130 wt.ppm μm. In this range of grain-boundary water, grain growth during diffusion annealing was very limited, whereas it became prominent above this range, suggesting that the system with the present range of the grain-boundary water content should be free from fluid phases. It was found that the water-content exponent of the Si grain-boundary diffusion is 0.22×0.05, which is even smaller than that of the lattice diffusion (0.32×0.07). These results suggest that the Coble creep rate will have 1) negligible pressure dependence, 2) much smaller temperature dependence than the grain-interior creep (Nabarro-Herring and dislocation creep), and 3) even smaller water content dependence than the grain-interior creep.

  17. Observations of crack propagation along a Zr-doped alumina grain boundary.

    PubMed

    Ishihara, A; Kondo, S; Tochigi, E; Shibata, N; Ikuhara, Y

    2014-11-01

    Structural ceramics are typically used in polycrystalline form. It is well known that polycrystalline ceramics often show the intergranular fracture. To improve their mechanical properties, transition metals can be used as dopants into a bulk material, which tend to segregate into the grain boundaries[1]. However, the effect of dopant segregation on grain boundary fracture is still uncertain. In order to investigate the fracture behavior of a dopant-segregated grain boundary, we observed the crack propagation of a Zr-doped alumina grain boundary by in situ nanoindentation in a transmission electron microscope (TEM), and characterized the fracture surface by scanning TEM (STEM).An alumina bicrystal with a Zr-doped Σ13 grain boundary was fabricated by diffusion bonding at 1500(o)C for 10 hours in air, where a face of one crystal was coated by Zr metal in advance to the bonding (Fig. 1a). A TEM sample was prepared from the bicrystal by mechanical grinding and Ar ion milling. For in situ indentation, the sample had a free edge perpendicular to the grain boundary (Fig. 1b). The indentation experiment was performed by using a double-tilt indentation holder (Nanofactory) and JEM-2010 (200kV, JEOL). The fracture surface was further observed by high angle annular dark field (HAADF) STEM (ARM-200F, 200kV, JEOL).jmicro;63/suppl_1/i20-a/DFU064F1F1DFU064F1Fig. 1.(a) Schematic illustrations of bicrystal fabrication by diffusion bonding and (b) Bright field TEM image showing the geometric arrangement of the in situ nanoindentation experiment In the in situ TEM nanoindentation experiment, at first a crack was introduced in bulk close to the grain boundary and propagated with the amount of indentation. After the crack reached the grain boundary, it preferentially propagated along the grain boundary. To identify the crack pass at the atomic level, the STEM analysis was performed. We found that three-atomic-layer Zr was formed in the unbroken region of the grain boundary, whereas

  18. Direct measurement of potential steps at grain boundaries in the presence of current flow

    SciTech Connect

    Kirtley, J.R.; Washburn, S.; Brady, M.J.

    1988-04-11

    We have used a new technique to measure simultaneously the surface topography and surface potential of current-carrying polycrystalline Au/sub 60/Pd/sub 40/ thin films using a scanning tunneling microscope. The variations of the gradients of the surface potential from a macroscopically constant value which are associated with scattering from grain boundaries in these films are observed. We find that the local potential changes abruptly at the boundaries between the grains.

  19. Effects of grain boundary characteristics of steel on magnetoacoustic emission spectra

    NASA Technical Reports Server (NTRS)

    Namkung, M.; Yost, W. T.; Utrata, D.; Grainger, J. L.; Kushnick, P. W.

    1989-01-01

    Consideration is given to the effects of grain boundary characteristics on the properties of a magnetoacoustic emission spectra obtained by external ac magnetic field-driven domain wall motions. In studies with HY80 steel samples, it is found that the domain wall-defect interaction enhances as more grain boundary is introduced. The enhancement of the domain wall-defect interaction generates high amplitude magnetoacoustic emission pulses and reduces the rate of magnetoacoustic emission events by limiting domain wall motions.

  20. Nonequilibrium grain-boundary cosegregation of nitrogen and chromium in NiCrMoV steel

    NASA Astrophysics Data System (ADS)

    Zheng, Lei; Xu, Tingdong

    2005-12-01

    It is concluded in this article that nonequilibrium grain-boundary cosegregation (NCGS) of nitrogen and chromium occurs in NiCrMoV steel. That conclusion is reached from experimental observations of the parallel segregation isotherms and the maximum coverage of Cr and N at grain boundaries during the isotherms. This means that the nonequilibrium segregation of Cr induces that of N, in NiCrMoV steel.

  1. Misoriented grain boundaries vicinal to the ? twin in nickel Part I: thermodynamics & temperature-dependent structure

    NASA Astrophysics Data System (ADS)

    O'Brien, Christopher J.; Medlin, Douglas L.; Foiles, Stephen M.

    2016-05-01

    Grain boundary-engineered materials are of immense interest for their corrosion resistance, fracture resistance and microstructural stability. This work contributes to a larger goal of understanding both the structure and thermodynamic properties of grain boundaries vicinal (within ?) to the ?? (coherent twin) boundary which is found in grain boundary-engineered materials. The misoriented boundaries vicinal to the twin show structural changes at elevated temperatures. In the case of nickel, this transition temperature is substantially below the melting point and at temperatures commonly reached during processing, making the existence of such boundaries very likely in applications. Thus, the thermodynamic stability of such features is thoroughly investigated in order to predict and fully understand the structure of boundaries vicinal to twins. Low misorientation angle grain boundaries (?) show distinct ? disconnections which accommodate misorientation in opposite senses. The two types of disconnection have differing low-temperature structures which show different temperature-dependent behaviours with one type undergoing a structural transition at approximately 600 K. At misorientation angles greater than approximately ?, the discrete disconnection nature is lost as the disconnections merge into one another. Free energy calculations demonstrate that these high-angle boundaries, which exhibit a transition from a planar to a faceted structure, are thermodynamically more stable in the faceted configuration.

  2. Misoriented grain boundaries vicinal to the ? twin in Nickel part II: thermodynamics of hydrogen segregation

    NASA Astrophysics Data System (ADS)

    O'Brien, Christopher J.; Foiles, Stephen M.

    2016-05-01

    Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the ?? (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. Free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration.

  3. Nanoscale investigation of charge transport at the grain boundaries and wrinkles in graphene film

    NASA Astrophysics Data System (ADS)

    Ahmad, Muneer; An, Hyosub; Kim, Yong Seung; Lee, Jae Hong; Jung, Jongwan; Chun, Seung-Hyun; Seo, Yongho

    2012-07-01

    The influence of grain boundaries and mechanical deformations in graphene film on the electric charge transport is investigated at nanoscale with conductive atomic force microcopy. Large area monolayer graphene samples were prepared by the chemical vapor deposition technique. Field emission scanning electron microscopy confirmed the formation of grain boundaries and the presence of wrinkles. The presence of the D-band in the Raman spectrum also indicated the existence of sharp defects such as grain boundaries. Extremely low conductivity was found at the grain boundaries and the wrinkled surface was also more resistive in comparison to the plain graphene surface. Many samples were experimented with to justify our findings by selecting different areas on the graphene surface. Uniform conductivity was found on grain boundary and wrinkle free graphene surfaces. We made channels of varied lengths by local anodic oxidation to confine the charge carrier to the smallest dimensions to better confirm the alteration in current due to grain boundaries and wrinkles. The experimental findings are discussed with reference to the implementation of graphene as transparent conductive electrode.

  4. Enhancing grain boundary ionic conductivity in mixed ionic–electronic conductors

    SciTech Connect

    Lin, Ye; Fang, Shumin; Su, Dong; Brinkman, Kyle S.; Chen, Fanglin

    2015-04-10

    Mixed ionic–electronic conductors are widely used in devices for energy conversion and storage. Grain boundaries in these materials have nanoscale spatial dimensions, which can generate substantial resistance to ionic transport due to dopant segregation. Here, we report the concept of targeted phase formation in a Ce0.8Gd0.2O2₋δ–CoFe2O4 composite that serves to enhance the grain boundary ionic conductivity. Using transmission electron microscopy and spectroscopy approaches, we probe the grain boundary charge distribution and chemical environments altered by the phase reaction between the two constituents. The formation of an emergent phase successfully avoids segregation of the Gd dopant and depletion of oxygen vacancies at the Ce0.8Gd0.2O2₋δ–Ce0.8Gd0.2O2₋δ grain boundary. This results in superior grain boundary ionic conductivity as demonstrated by the enhanced oxygen permeation flux. Lastly, this work illustrates the control of mesoscale level transport properties in mixed ionic–electronic conductor composites through processing induced modifications of the grain boundary defect distribution.

  5. The unusual temperature dependence of /sup 57/Co grain boundary diffusion in tungsten

    SciTech Connect

    Lee, J.S.; Vieregge, K.; Herzig, C.

    1988-10-01

    Because of the high atomic mobility in grain boundaries relative to that in the bulk grain boundary diffusion plays an important role in the kinetics of microstructural changes during metallurgical processes and applications. One of the technologically important examples is the well known activated sintering of tungsten powder due to small additions of transition metals. This process allows an enormous reduction of the sintering temperature to the range of about 1500 K. It is generally accepted that the enhanced sinterability of W is initiated mainly by promoting diffusion processes along W-grain boundaries in the presence of such additive metals. This argument is supported by the observation that grain boundary self-diffusion in W is considerably increased if Ni is allowed to penetrate into the grain boundaries. For a quantitative analysis of the sintering kinetics in tungsten, therefore, a detailed knowledge of grain boundary diffusion, especially of the additives and their influence on self-diffusion, is required. In spite of their technical importance, however, very few investigations on these problems have been published.

  6. Enhancing grain boundary ionic conductivity in mixed ionic–electronic conductors

    DOE PAGESBeta

    Lin, Ye; Fang, Shumin; Su, Dong; Brinkman, Kyle S.; Chen, Fanglin

    2015-04-10

    Mixed ionic–electronic conductors are widely used in devices for energy conversion and storage. Grain boundaries in these materials have nanoscale spatial dimensions, which can generate substantial resistance to ionic transport due to dopant segregation. Here, we report the concept of targeted phase formation in a Ce0.8Gd0.2O2₋δ–CoFe2O4 composite that serves to enhance the grain boundary ionic conductivity. Using transmission electron microscopy and spectroscopy approaches, we probe the grain boundary charge distribution and chemical environments altered by the phase reaction between the two constituents. The formation of an emergent phase successfully avoids segregation of the Gd dopant and depletion of oxygen vacanciesmore » at the Ce0.8Gd0.2O2₋δ–Ce0.8Gd0.2O2₋δ grain boundary. This results in superior grain boundary ionic conductivity as demonstrated by the enhanced oxygen permeation flux. Lastly, this work illustrates the control of mesoscale level transport properties in mixed ionic–electronic conductor composites through processing induced modifications of the grain boundary defect distribution.« less

  7. Observation of thermally etched grain boundaries with the FIB/TEM technique

    SciTech Connect

    Palizdar, Y.; San Martin, D.; Ward, M.; Cochrane, R.C.; Brydson, R.; Scott, A.J.

    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 Ion 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].

  8. Enhancing grain boundary ionic conductivity in mixed ionic–electronic conductors

    PubMed Central

    Lin, Ye; Fang, Shumin; Su, Dong; Brinkman, Kyle S; Chen, Fanglin

    2015-01-01

    Mixed ionic–electronic conductors are widely used in devices for energy conversion and storage. Grain boundaries in these materials have nanoscale spatial dimensions, which can generate substantial resistance to ionic transport due to dopant segregation. Here, we report the concept of targeted phase formation in a Ce0.8Gd0.2O2−δ–CoFe2O4 composite that serves to enhance the grain boundary ionic conductivity. Using transmission electron microscopy and spectroscopy approaches, we probe the grain boundary charge distribution and chemical environments altered by the phase reaction between the two constituents. The formation of an emergent phase successfully avoids segregation of the Gd dopant and depletion of oxygen vacancies at the Ce0.8Gd0.2O2−δ–Ce0.8Gd0.2O2−δ grain boundary. This results in superior grain boundary ionic conductivity as demonstrated by the enhanced oxygen permeation flux. This work illustrates the control of mesoscale level transport properties in mixed ionic–electronic conductor composites through processing induced modifications of the grain boundary defect distribution. PMID:25857355

  9. Chemistry, bonding and fracture of grain boundaries in Ni{sub 3}Si

    SciTech Connect

    Subramanian, S.; Muller, D.A.; Silcox, J.; Sass, S.L.

    1997-12-31

    To obtain insight into the effect of dopants on the bonding and cohesive energy of grain boundaries in L1{sub 2} intermetallic compounds, the chemistry and electronic structure at grain boundaries in B-free and B-doped Ni-23 at % Si alloys were examined, with electron energy loss spectroscopy (EELS) providing information on the former and energy dispersive X-ray spectroscopy (EDX) on the latter. Ni-enrichment was seen at large angle boundaries, both in the absence and presence of B. EELS of the Ni L{sub 3} edge showed that the bonding at Ni-rich grain boundaries was similar in both undoped and doped alloys. Comparison of the Ni L{sub 3} edge recorded at the grain boundary and in the bulk suggests that reduced hybridization and weaker bonding occurs at Ni-rich grain boundaries in both doped and undoped alloys. These changes in bonding are interpreted in terms of changes in the cohesive energy of the boundaries.

  10. Critical Casimir effect in the Ising strips with standard normal and ordinary boundary conditions and the grain boundary

    NASA Astrophysics Data System (ADS)

    Borjan, Z.

    2016-09-01

    We consider critical Casimir force in the Ising strips with boundary conditions defined by standard normal and ordinary surface universality classes containing also the internal grain boundary. Using exact variational approach of Mikheev and Fisher we have elaborated on behaviors of Casimir amplitudes Δ++(g) , ΔOO(g) and Δ+O(g) , corresponding to normal-normal, ordinary-ordinary and mixed normal-ordinary boundary conditions, respectively, with g as a strength of the grain boundary. Closed analytic results describe Casimir amplitudes Δ++(g) and ΔOO(g) as continuous functions of the grain boundary's strength g, changing the character of the Casimir force from repulsive to attractive and vice versa for certain domains of g. Present results reveal a new type of symmetry between Casimir amplitudes Δ++(g) and ΔOO(g) . Unexpectedly simple constant result for the Casimir amplitude Δ+O(g) = π/12 we have comprehensively interpreted in terms of equilibrium states of the present Ising strip as a complex interacting system comprising two sub-systems. Short-distance expansions of energy density profiles in the vicinity of the grain boundary reveal new distant-wall correction amplitudes that we examined in detail. Analogy of present considerations with earlier more usual short-distance expansions near one of the (N), (O) and (SB) boundaries, as well as close to surfaces with variable boundary conditions refers to the set of scaling dimensions appearing in the present calculations but also to the discovery of the de Gennes-Fisher distant wall correction amplitudes.

  11. Ultrafine Grain Formation in a Ti-6Al-4V Alloy by Thermomechanical Processing of a Martensitic Microstructure

    NASA Astrophysics Data System (ADS)

    Chao, Qi; Hodgson, Peter D.; Beladi, Hossein

    2014-05-01

    In the current study, ultrafine equiaxed grains with a size of 150 to 800 nm were successfully produced in a Ti-6Al-4V alloy through thermomechanical processing of a martensitic starting microstructure. This was achieved through a novel mechanism of grain refinement consisting of several concurrent processes. This involves the development of substructure in the lath interiors at an early stage of deformation, which progressed into small high-angle segments with increasing strain. Consequently, the microstructure was gradually transformed to an equiaxed ultrafine grained structure, mostly surrounded by high-angle grain boundaries, through continuous dynamic recrystallization. Simultaneously, the supersaturated martensite was decomposed during deformation, leading to the progressive formation of beta phase, mainly nucleated on the intervariant lath boundaries.

  12. Parallel three-dimensional Monte Carlo simulations for effects of precipitates and sub-boundaries on abnormal grain growth of Goss grains in Fe-3%Si steel

    NASA Astrophysics Data System (ADS)

    Park, Chang-Soo; Na, Tae-Wook; Kang, Jul-Ki; Lee, Byeong-Joo; Han, Chan-Hee; Hwang, Nong-Moon

    2013-12-01

    Using parallel three-dimensional Monte Carlo simulations, we investigated the effects of precipitates and sub-boundaries on abnormal grain growth (AGG) of Goss grains based on real orientation data of primary recrystallized Fe-3%Si steel. The simulations showed that AGG occurred in the presence of precipitates which inhibited the grain growth of matrix grains, whereas it did not in the absence of precipitates. The role of precipitates in enhancing AGG is to maintain a relatively high fraction of high energy boundaries between matrix grains, which increases the probability of sub-boundary-enhanced solid-state wetting of an abnormally growing grain. The microstructure evolved by the simulation could reproduce many realistic features of abnormally growing grains, such as the formation of island and peninsular grains and merging of abnormally growing grains which appeared to be separated initially on the cross-section.

  13. Mixed conduction and grain boundary effect in lithium niobate under high pressure

    SciTech Connect

    Wang, Qinglin; Liu, Cailong; Han, Yonghao E-mail: cc060109@qq.com; Gao, Chunxiao E-mail: cc060109@qq.com; Gao, Yang; Ma, Yanzhang

    2015-03-30

    The charge transport behavior of lithium niobate has been investigated by in situ impedance measurement up to 40.6 GPa. The Li{sup +} ionic conduction plays a dominant role in the transport process. The relaxation process is described by the Maxwell-Wagner relaxation arising at the interfaces between grains and grain boundaries. The grain boundary microstructure rearranges after the phase transition, which improves the bulk dielectric performance. The theoretical calculations show that the decrease of bulk permittivity with increasing pressure in the Pnma phase is caused by the pressure-induced enhancement of electron localization around O atoms, which limits the polarization of Nb-O electric dipoles.

  14. Grain boundary fine structure of ultrananocrystalline diamond thin films measured by Raman scattering

    NASA Astrophysics Data System (ADS)

    Veres, M.; Tóth, S.; Koós, M.

    2007-07-01

    Structural units of the grain boundaries in ultrananocrystalline diamond thin films with different grain sizes were investigated using Raman spectroscopy. Characteristic peaks of well-defined molecular structural building blocks were detected in the near-infrared excited Raman spectra of these materials by limiting the excitation volume to the size of the crystallites using an optical microscope and surface enhanced Raman spectroscopy. The analysis of the spectra provides evidence for the presence of aromatic hydrocarbons and different sp3 CHx groups in grain boundaries of these materials.

  15. EBSD Study on Grain Boundary and Microtexture Evolutions During Friction Stir Processing of A413 Cast Aluminum Alloy

    NASA Astrophysics Data System (ADS)

    Shamanian, Morteza; Mostaan, Hossein; Safari, Mehdi; Szpunar, Jerzy A.

    2016-07-01

    The as-cast Al alloys contain heterogeneous distributions of non-deforming particles due to non-equilibrium solidification effects. Therefore, these alloys have poor tribological and mechanical behaviors. It is well known that using friction stir processing (FSP), very fine microstructure is created in the as-cast Al alloys, while their wear resistance can be improved. In this research work, FSP is used to locally refine a surface layer of the coarse as-cast microstructure of cast A413 Al alloy. The main objective of this study is to investigate the effect of FSP on microstructure and microtexture evolutions in A413 cast Al alloy. The grain boundary character distribution, grain structure, and microtexture evolutions in as-cast and friction stir processed A413 Al alloy are analyzed by electron back scatter diffraction technique. It is found that with the FSP, the fraction of low ∑boundary such as ∑3, 7, and 9 are increased. The obtained results show that there are no deformation texture components in the structure of friction stir processed samples. However, some of the main recrystallization texture components such as BR and cubeND are formed during FSP which indicate the occurrence of dynamic recrystallization phenomenon due to the severe plastic deformation induced by the rotation of tool.

  16. EBSD Study on Grain Boundary and Microtexture Evolutions During Friction Stir Processing of A413 Cast Aluminum Alloy

    NASA Astrophysics Data System (ADS)

    Shamanian, Morteza; Mostaan, Hossein; Safari, Mehdi; Szpunar, Jerzy A.

    2016-05-01

    The as-cast Al alloys contain heterogeneous distributions of non-deforming particles due to non-equilibrium solidification effects. Therefore, these alloys have poor tribological and mechanical behaviors. It is well known that using friction stir processing (FSP), very fine microstructure is created in the as-cast Al alloys, while their wear resistance can be improved. In this research work, FSP is used to locally refine a surface layer of the coarse as-cast microstructure of cast A413 Al alloy. The main objective of this study is to investigate the effect of FSP on microstructure and microtexture evolutions in A413 cast Al alloy. The grain boundary character distribution, grain structure, and microtexture evolutions in as-cast and friction stir processed A413 Al alloy are analyzed by electron back scatter diffraction technique. It is found that with the FSP, the fraction of low ∑boundary such as ∑3, 7, and 9 are increased. The obtained results show that there are no deformation texture components in the structure of friction stir processed samples. However, some of the main recrystallization texture components such as BR and cubeND are formed during FSP which indicate the occurrence of dynamic recrystallization phenomenon due to the severe plastic deformation induced by the rotation of tool.

  17. Part 1: The effects of pre-dissolved hydrogen on cleavage and grain boundary fracture initiation in metastable beta Ti-3Al-8V-6Cr-4Mo-4Zr

    SciTech Connect

    Gaudett, M.A.; Scully, J.R.

    1999-01-01

    The effects of electrochemically pre-dissolved hydrogen on room-temperature fracture initiation in Beta-C titanium (Ti-3Al-8V-6Cr-4Mo-4Zr wt pct) have been investigated using circumferentially notched tensile specimens. Finite element-based analysis of notch stress fields was used to define relationships between the local threshold stress for crack initiation vs total internal hydrogen concentration. The as-received, solution heat treated (ST, {sigma}{sub y.2} pct = 865 MPa) and the ST + peak-aged conditions (STA, {sigma}{sub y.2%} pct = 1260 MPa) were compared after defining the relationships between the fracture process zone hydrogen concentration, hydrogen-metal interactions (i.e., hydrostatic stress field occlusion, trapping, hydriding), and the resulting fracture initiation behavior of each. Solutionized + peak-aged ({beta} + {alpha}) Beta-C fractured intergranularly above total hydrogen concentrations of {approximately}1000 wt ppm (5.1 at. pct). A fracture mode consistent with cleavage occurred at {approximately}2100 wt ppm (10.7 at. pct). Solutionized Beta-C resisted hydrogen-assisted cracking (e.g., did not crack intergranularly) but was not immune; cleavage cracking was provoked at {approximately}4000 wt ppm (20.4 at. pct). Cold-worked ST Beta-C (CW, {sigma}{sub y.2} pct = 1107 MPa) did not crack intergranularly; fracture initiation behavior was similar to the St condition regardless of specimen orientation. Fractographic evidence and finite element results show that a finite plastic zone exists prior to intergranular fracture of the STA condition. This suggests that a criterion for fracture that incorporates plastic strain and stress should be considered.

  18. Effect of Grain Boundaries on Krypton Segregation Behavior in Irradiated Uranium Dioxide

    SciTech Connect

    Valderrama, Billy; He, Lingfeng; Henderson, Hunter B.; Pakarinen, Janne; Jaques, Brian; Gan, Jian; Butt, Darryl P.; Allen, Todd R.; Manuel, Michele V.

    2014-11-01

    Fission products, such as krypton (Kr), are known to be insoluble within UO2, segregating towards grain boundaries, eventually leading to a lowering of the thermal conductivity and fuel swelling. Recent computational studies have identified that differences in grain boundary structure have a significant effect on the segregation behavior of fission products. However, experimental work supporting these simulations is lacking. Atom probe tomography was used to measure the Kr distribution across grain boundaries in UO2. Polycrystalline depleted-UO2 samples was irradiated with 0.7 and 1.8 MeV Kr-ions and annealed to 1000ºC, 1300ºC, and 1600°C for 1 hour to produce a Kr-bubble dominated microstructure. The results of this work indicate a strong dependence of Kr concentration as a function of grain boundary structure. Temperature also influences grain boundary chemistry with greater Kr concentration evident at higher temperatures, resulting in a reduced Kr concentration in the bulk. While Kr migration is active at elevated temperatures, no changes in grain size or texture were observed in the irradiated UO2 samples.

  19. Effect of Grain Boundaries on Krypton Segregation Behavior in Irradiated Uranium Dioxide

    NASA Astrophysics Data System (ADS)

    Valderrama, Billy; He, Lingfeng; Henderson, Hunter B.; Pakarinen, Janne; Jaques, Brian; Gan, Jian; Butt, Darryl P.; Allen, Todd R.; Manuel, Michele V.

    2014-12-01

    Fission products, such as krypton (Kr), are known to be insoluble within UO2, segregating toward grain boundaries and eventually leading to a lowering in thermal conductivity and fuel swelling. Recent computational studies have identified that differences in grain boundary structure have a significant effect on the segregation behavior of fission products. However, experimental work supporting these simulations is lacking. Atom probe tomography was used to measure the Kr distribution across grain boundaries in UO2. Polycrystalline depleted UO2 samples were irradiated with 0.7 MeV and 1.8 MeV Kr-ions and annealed to 1000°C, 1300°C, and 1600°C for 1 h to produce a Kr-bubble dominated microstructure. The results of this work indicate a strong dependence of Kr concentration as a function of grain boundary structure. Temperature also influences grain boundary chemistry with greater Kr concentration evident at higher temperatures, resulting in a reduced Kr concentration in the bulk. Although Kr segregation takes place at elevated temperatures, no change in grain size or texture was observed in the irradiated UO2 samples.

  20. Grain boundary effect on the dielectric properties of nanocrystalline beta-CuSCN.

    PubMed

    Prakash, T; Ramasamy, S

    2009-09-01

    The physics of grain boundaries in semiconductors is of interest both from a fundamental as well as technical point of view because they play crucial role in controlling properties. The grain boundary effect in the nanocrystalline materials are more because the volume fraction of atoms lying at the grain boundaries of the nanocrystalline materials are more as compared with conventional coarse-grained polycrystalline materials. The most attractive hole transporting electrolyte material of dye sensitized solar cell is CuSCN because of its band gap, valence band edge position and p-type semiconducting nature. We have synthesised nanocrystalline beta phase of CuSCN using co-precipitation technique. The grain boundary effect on the dielectric behaviour has been investigated using impedance spectroscopy in a wide frequency range 1 Hz to 1 MHz under dc bias voltages 0 V to -4.2 V. The results are analyzed with double (or back-to-back) Schottky grain boundary barrier model and discussed in detail. PMID:19928259

  1. Compressive intrinsic stress originates in the grain boundaries of dense refractory polycrystalline thin films

    NASA Astrophysics Data System (ADS)

    Magnfält, D.; Fillon, A.; Boyd, R. D.; Helmersson, U.; Sarakinos, K.; Abadias, G.

    2016-02-01

    Intrinsic stresses in vapor deposited thin films have been a topic of considerable scientific and technological interest owing to their importance for functionality and performance of thin film devices. The origin of compressive stresses typically observed during deposition of polycrystalline metal films at conditions that result in high atomic mobility has been under debate in the literature in the course of the past decades. In this study, we contribute towards resolving this debate by investigating the grain size dependence of compressive stress magnitude in dense polycrystalline Mo films grown by magnetron sputtering. Although Mo is a refractory metal and hence exhibits an intrinsically low mobility, low energy ion bombardment is used during growth to enhance atomic mobility and densify the grain boundaries. Concurrently, the lateral grain size is controlled by using appropriate seed layers on which Mo films are grown epitaxially. The combination of in situ stress monitoring with ex situ microstructural characterization reveals a strong, seemingly linear, increase of the compressive stress magnitude on the inverse grain size and thus provides evidence that compressive stress is generated in the grain boundaries of the film. These results are consistent with models suggesting that compressive stresses in metallic films deposited at high homologous temperatures are generated by atom incorporation into and densification of grain boundaries. However, the underlying mechanisms for grain boundary densification might be different from those in the present study where atomic mobility is intrinsically low.

  2. A combined experimental-numerical approach for elasto-plastic fracture of individual grain boundaries

    NASA Astrophysics Data System (ADS)

    Kupka, D.; Huber, N.; Lilleodden, E. T.

    2014-03-01

    The parameters for a crystal plasticity finite element constitutive law were calibrated for the aluminum-lithium alloy 2198 using micro-column compression testing on single crystalline volumes. The calibrated material model was applied to simulations of micro-cantilever deflection tests designed for micro-fracture experiments on single grain boundaries. It was shown that the load-displacement response and the local deformation of the grains, which was measured by digital image correlation, were predicted by the simulations. The fracture properties of individual grain boundaries were then determined in terms of a traction-separation-law associated with a cohesive zone. This combination of experiments and crystal plasticity finite element simulations allows the investigation of the fracture behavior of individual grain boundaries in plastically deforming metals.

  3. The influence of solution composition and grain boundaries on the replacement of calcite by dolomite

    NASA Astrophysics Data System (ADS)

    Moraila Martinez, Teresita de Jesus; Putnis, Christine V.; Putnis, Andrew

    2016-04-01

    Dolomite formation is a mineral replacement reaction that affects extensive rock volumes and comprises a large fraction of oil and gas reservoirs [1,2]. The most accepted hypothesis is the 'dolomitization' of limestone by Mg-rich fluids [3]. The objective of this research is to study the replacement mechanism of calcite by dolomite, the role of grain boundaries, highlighted by Etschmann et al. (2014), and the possible influence of solutions in dolomite formation under the presence of ions that are normally in crustal aqueous fluids. To accomplish this purpose, we performed hydrothermal experiments using Carrara marble cubes of ~1.5 mm size and 7-9 mg weight as starting material, reacted with 1M (Mg,Ca)Cl2 aqueous solutions, with Mg/Ca ratios of 3 and 5 at 200°C, for different reaction times. Additional experiments were performed adding 1mM of Na2SO4, NaCl or NaF to the previous solutions. After the reaction, the product phases were identified using Raman spectroscopy, X-Ray powder diffraction (XRD), electron microprobe analysis (EMPA), and the textural evolution was studied by scanning electron microscopy (SEM). Samples reacted with aqueous solutions resulted in the replacements of the calcite rock into magnesite and dolomite. The amount and type of reaction strongly depends on the Mg/Ca ratio. Samples reacted with a Mg/Ca ratio of 5 resulted in an almost complete replacement reaction and more favorable for magnesite formation than for dolomite. When the Mg/Ca ratio was 3 dolomite formed but the replacement was located in the core of the sample. We show that grain boundaries are very important for the infiltration of solution and the progress of a replacement reaction, acting as fluid pathways. Solution composition controls the nature of the replacement product. Acknowledgment: This work is funded within a Marie Curie EU Initial Training Network- CO2-React. 1. Etschmann B., Brugger J., Pearce M.A., Ta C., Brautigan D., Jung M., Pring A. (2014). Grain boundaries as

  4. Spatially Resolved Mapping of Electrical Conductivity around Individual Domain (Grain) Boundaries in Graphene

    SciTech Connect

    Li, An-Ping; Clark, Kendal W; Zhang, Xiaoguang; Vlassiouk, Ivan V; He, Guowei; Feenstra, Randall

    2013-01-01

    Graphene films can now be produced on the scale of up to meters. However, all large-scale graphene films contain topological defects that can significantly affect the characteristic transport behaviors of graphene. Here, we spatially map the structures and electronic transport near specific domain and grain boundaries in graphene, and evaluate effects of different types of defect on the electronic conductivity in epitaxial graphene grown on SiC and CVD graphene on Cu subsequently transferred to a SiO2 substrate. We use a combined approach with a multi-probe scanning tunneling potentiometry to investigate both structures and transport at individual grain boundaries and domain boundaries that are defined by coalesced grains, surface steps, and changes in layer thickness. It is found that the substrate step on SiC presents a significant potential barrier for electron transport of epitaxial graphene due to the reduced charge transport from the substrate at the step edges, monolayer-bilayer boundaries exhibit a high resistivity that can change depending on directions of the current across the boundary, and the resistivity of grain boundaries changes with the transition width of the disordered region between two adjacent grains in graphene. The detailed understanding of graphene defects will provide the feedback for controlled engineering of defects in large-scale graphene films.

  5. Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂

    SciTech Connect

    Andersson, David A.; Tonks, Michael R.; Casillas, Luis; Vyas, Shyam; Nerikar, Pankaj; Uberuaga, Blas P.; Stanek, Christopher R.

    2015-07-01

    In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. The segregation rate is controlled by diffusion of fission gas atoms through the grains and interaction with the boundaries. Based on the mechanisms established from earlier density functional theory (DFT) and empirical potential calculations, diffusion models for xenon (Xe), uranium (U) vacancies and U interstitials in UO₂ have been derived for both intrinsic (no irradiation) and irradiation conditions. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO₂ (Σ5 tilt, Σ5 twist and a high angle random boundary), as derived from atomistic calculations. The present model does not attempt to capture nucleation or growth of fission gas bubbles at the grain boundaries. The point defect and Xe diffusion and segregation models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as to simulate Xe redistribution for a few simple microstructures.

  6. Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂

    DOE PAGESBeta

    Andersson, David A.; Tonks, Michael R.; Casillas, Luis; Vyas, Shyam; Nerikar, Pankaj; Uberuaga, Blas P.; Stanek, Christopher R.

    2015-07-01

    In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. The segregation rate is controlled by diffusion of fission gas atoms through the grains and interaction with the boundaries. Based on the mechanisms established from earlier density functional theory (DFT) and empirical potential calculations, diffusion models for xenon (Xe), uranium (U) vacancies and U interstitials in UO₂ have been derived for both intrinsic (no irradiation) and irradiation conditions. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model formore » the interaction between Xe atoms and three different grain boundaries in UO₂ (Σ5 tilt, Σ5 twist and a high angle random boundary), as derived from atomistic calculations. The present model does not attempt to capture nucleation or growth of fission gas bubbles at the grain boundaries. The point defect and Xe diffusion and segregation models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as to simulate Xe redistribution for a few simple microstructures.« less

  7. Multiscale simulation of xenon diffusion and grain boundary segregation in UO2

    NASA Astrophysics Data System (ADS)

    Andersson, David A.; Tonks, Michael R.; Casillas, Luis; Vyas, Shyam; Nerikar, Pankaj; Uberuaga, Blas P.; Stanek, Christopher R.

    2015-07-01

    In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. The segregation rate is controlled by diffusion of fission gas atoms through the grains and interaction with the boundaries. Based on the mechanisms established from earlier density functional theory (DFT) and empirical potential calculations, diffusion models for xenon (Xe), uranium (U) vacancies and U interstitials in UO2 have been derived for both intrinsic (no irradiation) and irradiation conditions. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO2 (Σ 5 tilt, Σ 5 twist and a high angle random boundary), as derived from atomistic calculations. The present model does not attempt to capture nucleation or growth of fission gas bubbles at the grain boundaries. The point defect and Xe diffusion and segregation models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as to simulate Xe redistribution for a few simple microstructures.

  8. Observing grain boundaries in CVD-grown monolayer transition metal dichalcogenides.

    PubMed

    Ly, Thuc Hue; Chiu, Ming-Hui; Li, Ming-Yang; Zhao, Jiong; Perello, David J; Cichocka, Magdalena Ola; Oh, Hye Min; Chae, Sang Hoon; Jeong, Hye Yun; Yao, Fei; Li, Lain-Jong; Lee, Young Hee

    2014-11-25

    Two-dimensional monolayer transition metal dichalcogenides (TMdCs), driven by graphene science, revisit optical and electronic properties, which are markedly different from bulk characteristics. These properties are easily modified due to accessibility of all the atoms viable to ambient gases, and therefore, there is no guarantee that impurities and defects such as vacancies, grain boundaries, and wrinkles behave as those of ideal bulk. On the other hand, this could be advantageous in engineering such defects. Here, we report a method of observing grain boundary distribution of monolayer TMdCs by a selective oxidation. This was implemented by exposing directly the TMdC layer grown on sapphire without transfer to ultraviolet light irradiation under moisture-rich conditions. The generated oxygen and hydroxyl radicals selectively functionalized defective grain boundaries in TMdCs to provoke morphological changes at the boundary, where the grain boundary distribution was observed by atomic force microscopy and scanning electron microscopy. This paves the way toward the investigation of transport properties engineered by defects and grain boundaries. PMID:25343242

  9. The role of grain boundaries in the storage and transport of noble gases in the mantle

    NASA Astrophysics Data System (ADS)

    Burnard, Pete G.; Demouchy, Sylvie; Delon, Rémi; Arnaud, Nicolas O.; Marrocchi, Yves; Cordier, Patrick; Addad, Ahmed

    2015-11-01

    Mantle noble gases record important and ancient isotopic heterogeneities, which fundamentally influence our understanding of mantle geodynamics, yet these heterogeneities are difficult to fully interpret without understanding the basic mechanisms of noble gas storage and transport in mantle minerals. A series of annealing experiments that mimic mantle conditions (i.e. sub-solidus with natural, polycrystalline, texturally equilibrated olivines at low noble gas partial pressures) show that intergranular interfaces (grain boundaries) are major hosts for noble gases in the mantle, and that interfaces can dramatically fractionate noble gases from their radio-parents (U + Th and K). Therefore, noble gas isotopic heterogeneities in the mantle could result from grain size variations. Fine-grained lithologies (mylonites and ultramylonites, for example) with more grain boundaries will have lower U/3He ratios (compared to a coarse grained equivalent), which, over time, will preserve higher 3He/4He ratios. As predicted by theory of points defect diffusivity, these results show that noble gas diffusion along interfaces is different from those in the grain lattice itself at low temperatures. However, for grain size relevant of the Earth's mantle, the resulting effective correlated activation energies (Ea) and pre-exponential factors (Do /a2) produce similar diffusivities at mantle temperatures for interface- and lattice-hosted helium. Therefore, grain boundaries do not significantly affect helium transport at mantle conditions and length scales.

  10. High-Temperature Stability and Grain Boundary Complexion Formation in a Nanocrystalline Cu-Zr Alloy

    NASA Astrophysics Data System (ADS)

    Khalajhedayati, Amirhossein; Rupert, Timothy J.

    2015-12-01

    Nanocrystalline Cu-3 at.% Zr powders with ~20 nm average grain size were created with mechanical alloying and their thermal stability was studied from 550-950°C. Annealing drove Zr segregation to the grain boundaries, which led to the formation of amorphous intergranular complexions at higher temperatures. Grain growth was retarded significantly, with 1 week of annealing at 950°C, or 98% of the solidus temperature, only leading to coarsening of the average grain size to 54 nm. The enhanced thermal stability can be connected to both a reduction in grain boundary energy with doping as well as the precipitation of ZrC particles. High mechanical strength is retained even after these aggressive heat treatments, showing that complexion engineering may be a viable path toward the fabrication of bulk nanostructured materials with excellent properties.

  11. Grain Boundary Resistivity of Yttria-Stabilized Zirconia at 1400°C

    DOE PAGESBeta

    Wang, J.; Du, A.; Yang, Di; Raj, R.; Conrad, H.

    2013-01-01

    Tmore » he grain size dependence of the bulk resistivity of 3 mol% yttria-stabilized zirconia at 1400°C was determined from the effect of a dc electric field E a = 18.1  V/cm on grain growth and the corresponding electric current during isothermal annealing tests. Employing the brick layer model, the present annealing test results were in accordance with extrapolations of the values obtained at lower temperature employing impedance spectroscopy and 4-point-probe dc.he combined values give that the magnitude of the grain boundary resistivity ρ b = 133  ohm-cm.he electric field across the grain boundary width was 28–43 times the applied field for the grain size and current ranges in the present annealing test.« less

  12. Grain boundary wetting phase transitions in peritectic copper—cobalt alloys

    NASA Astrophysics Data System (ADS)

    Kogtenkova, O. A.; Straumal, A. B.; Afonikova, N. S.; Mazilkin, A. A.; Kolesnikova, K. I.; Straumal, B. B.

    2016-04-01

    The transition from incomplete to complete grain boundary wetting in copper alloys with 2.2 and 4.9 wt % Co has been studied. These alloys with peritectic phase diagrams differ from previously studied systems with eutectic transformation by the fact that the melt layer separating grains from each other is not enriched, but is depleted by the second component (cobalt in this case). The fraction of completely wetted grain boundaries increases with temperature, as in eutectic systems, from zero at a temperature of 1098°C to ~80% at 1096°C. For symmetric twin boundaries, the temperature dependence of the contact angle with melt drops is constructed. As in the eutectic systems, the contact angle decreases with increasing temperature (although not to zero due to the extremely low energy of symmetric twin boundaries).

  13. Grain boundary {gamma}{double_prime} precipitation and niobium segregation in Inconel 718

    SciTech Connect

    Gao, M.; Wei, R.P.

    1995-04-01

    In a previous study, the surface enrichment and grain boundary segregation of niobium in the Inconel 718 single crystal and polycrystals were studied by x-ray photoelectron spectroscopy (XPS). Considerable segregation of niobium, about three to four times higher than that in bulk, was observed at the grain boundaries of the polycrystalline alloy. The observed niobium segregation was thought to be associated with the preferential formation of {gamma}{double_prime}-Ni{sub 3}Nb precipitates at the boundaries during aging. In this paper, the results of a transmission electron microscopic (TEM) study of grain boundary {gamma}{double_prime} precipitates and their relation to niobium segregation in the Inconel 718 are reported.

  14. Grain-boundary engineering markedly reduces susceptibility to intergranular hydrogen embrittlement in metallic materials

    SciTech Connect

    Bechtle, Sabine; Kumar, Mukul; Somerday, Brian P.; Launey, Maximilien E.; Ritchie, Robert O.

    2009-05-10

    The feasibility of using 'grain-boundary engineering' techniques to reduce the susceptibility of a metallic material to intergranular embrittlement in the presence of hydrogen is examined. Using thermomechanical processing, the fraction of 'special' grain boundaries was increased from 46% to 75% (by length) in commercially pure nickel samples. In the presence of hydrogen concentrations between 1200 and 3400 appm, the high special fraction microstructure showed almost double the tensile ductility; also, the proportion of intergranular fracture was significantly lower and the J{sub c} fracture toughness values were some 20-30% higher in comparison with the low special fraction microstructure. We attribute the reduction in the severity of hydrogen-induced intergranular embrittlement to the higher fraction of special grain boundaries, where the degree of hydrogen segregation at these boundaries is reduced.

  15. Identification of sub-grains and low angle boundaries beyond the angular resolution of EBSD maps

    SciTech Connect

    Germain, L.; Kratsch, D.; Salib, M.; Gey, N.

    2014-12-15

    A new method called ALGrId (Anti-Leak GRain IDentification) is proposed for the detection of sub-grains beyond the relative angular resolution of Electron Backscatter Diffraction maps. It does not use any additional information such as Kikuchi Pattern Quality map nor need data filtering. It uses a modified Dijkstra algorithm which seeks the continuous set of boundaries having the highest average disorientation angle. - Highlights: • ALGrId is a new method to identify sub-grains and low angle boundaries in EBSD maps. • Unlike classical methods, ALGrId works even beyond the relative angular resolution. • If the orientation noise peaks at 0.7°, ALGrid detects 0.4°-boundaries correctly. • In the same example, the classical algorithm identifies 1.1°-boundaries only.

  16. Grain-boundary-enhanced carrier collection in CdTe solar cells.

    PubMed

    Li, Chen; Wu, Yelong; Poplawsky, Jonathan; Pennycook, Timothy J; Paudel, Naba; Yin, Wanjian; Haigh, Sarah J; Oxley, Mark P; Lupini, Andrew R; Al-Jassim, Mowafak; Pennycook, Stephen J; Yan, Yanfa

    2014-04-18

    When CdTe solar cells are doped with Cl, the grain boundaries no longer act as recombination centers but actively contribute to carrier collection efficiency. The physical origin of this remarkable effect has been determined through a combination of aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, and first-principles theory. Cl substitutes for a large proportion of the Te atoms within a few unit cells of the grain boundaries. Density functional calculations reveal the mechanism, and further indicate the grain boundaries are inverted to n type, establishing local p-n junctions which assist electron-hole pair separation. The mechanism is electrostatic, and hence independent of the geometry of the boundary, thereby explaining the universally high collection efficiency of Cl-doped CdTe solar cells. PMID:24785058

  17. A new mechanism for fluid migration in midcrustal shear zones based on viscous grain boundary sliding and creep cavitation

    NASA Astrophysics Data System (ADS)

    Fusseis, F.; Regenauer-Lieb, K.; Liu, J.

    2009-04-01

    The common perception of fluid migration pathways in midcrustal shear zones relies mostly on hydraulic fractures forming by tensile failure where pore fluid pressure equalizes the combined lithostatic pressure and the tensile strength of the rock. Where the associated pervasive fracturing on multiple scales does not occur but the presence of a fluid phase is indicated, different models are needed to explain fluid transfer. Here we present the ‘granular fluid pump', a model that is capable of explaining fluid migration in fine-grained ultramylonites typical for midcrustal shear zones. We investigated the porosity evolution across the margin of a shear zone in central Australia that formed in granitic gneiss at upper-greenschist facies conditions (Fliervoet et al., 1997). The strain gradient in the sample, which is macroscopically expressed by the reorientation of a preexisting foliation and a substantial grain size reduction, is interpreted as a proxy for time. Our investigation showed that the microstructural evolution of the sample is characterized by two major processes: a) The progressive reduction in abundance and size of potassium feldspar and plagioclase clasts, which decay, with increasing strain, in hydration reactions to form a fine-grained (<25 microns) ultramylonitic matrix composed of secondary potassium-feldspar, quartz, muscovite, biotite and epidote. b) The nucleation of secondary phases (mostly potassium-feldspar) at triple junctions in monomineralic quartz ribbon bands, which characterize the low-strain fabric in the rock. Both processes involve an aqueous fluid phase. Fliervoet et al. (1997) identified the feldspar reaction as the dominant strain softening process. Where the multiphase matrix forms an interconnected framework a transition in the dominant deformation mechanism occurs, from dislocation creep to a combination of viscous grain boundary sliding and pressure solution/precipitation. Our Synchrotron radiation microtomographic study

  18. The Effect of Li, He and Ca on Grain Boundary Cohesive Strength in Ni

    SciTech Connect

    Smith, Richard W.; Geng, W. T.; Geller, Clint B.; Wu, R.; Freeman, A. J.

    2000-04-01

    Boron is added to nickel-base superalloys such as Alloy X-750 in order to enhance high temperature strength and ductility so that the alloy may be more easily hot worked[1]. Boron additions also have been shown to ameliorate intergranular hydrogen embrittlement in nickel[2], and to improve the high temperature resistance of Alloy X-750 to aqueous stress corrosion cracking (SCC) in the absence of irradiation[3]. Recent quantum mechanical calculations demonstrate that boron strengthens grain boundaries in pure nickel[4], and may contribute to the observed benefits of boron on workability and fracture resistance of nickel alloys. Alloy X-750 exhibits greater susceptibility to intergranular stress corrosion cracking (IGSCC) when irradiated[5], and it has been proposed that the presence of grain boundary helium and/or lithium is responsible. Arguments have been advanced that helium embrittlement of the grain boundaries is primarily responsible for the greater observed susceptibility to IGSCC in irradiated X-750[1]. Alternatively, it has been proposed that lithium promotes IGSCC either by entering the water at the crack tip and lowering the local pH, or by inducing a restructuring of the grain boundary itself[1]. Direct embrittlement of grain boundaries by lithium also has been investigated by ion bombardment in Nimonic PE16, illustrating that under certain conditions lithium can produce degrees of embrittlement in nickel comparable to that produced by helium[6]. It is important to understand the relative roles of these species in grain boundary embrittlement in nickel alloys so that better predictive abilities and mitigation strategies can be developed. Toward that end, quantum mechanical calculations have been performed to investigate the influence of isolated lithium and helium atoms on the cohesive strength of an ideal grain boundary in pure nickel.

  19. Grain boundary dependency of nonlinear current-voltage characteristics in Pr and Co Doped ZnO Bicrystals

    NASA Astrophysics Data System (ADS)

    Sato, Yukio; Oba, Fumiyasu; Yodogawa, Masatada; Yamamoto, Takahisa; Ikuhara, Yuichi

    2004-02-01

    Pr and Co doped ZnO bicrystals with various types of grain boundaries were fabricated to investigate their current-voltage characteristics. In addition, their grain boundary structures and chemical compositions were investigated using high-resolution transmission electron microscopy and energy-dispersive x-ray spectroscopy. It was found that all the boundaries are atomically joined, but have some precipitates of Pr6O11. Co dopants are distributed over the grain interiors and boundaries, while Pr dopants segregate at the fabricated grain boundaries except for a highly coherent Σ1 boundary. The Σ1 boundary with no Pr segregation shows an almost Ohmic characteristic, and coincidence-site lattice and random boundaries with clear Pr segregations show nonlinear characteristics. The change in the nonlinearity is attributed to the difference of the Pr concentration that is associated with the grain boundary structure.

  20. Grain boundary studies of high temperature superconducting materials using electron backscatter Kikuchi diffraction

    SciTech Connect

    Goyal, A.; Specht, E.D.; Wang, Z.L.; Kroeger, D.M.

    1996-12-31

    Grain Orientation and gain boundary misorientation distributions in high critical current density, high temperature superconductors were determined using electron backscatter Kikuchi diffraction. It is found that depending on the type of superconductor and the processing method used to fabricate it, there exist different scales of biaxial texture from no biaxial texture, local biaxial texture, to complete biaxial texture. Experimentally obtained grain boundary misorientation distributions (GBMDs) were found to be skewed significantly to low angles in comparison to what is expected on the basis of macroscopic texture alone, suggesting that minimization of energy may be a driving force during the processing of high critical current density materials. In addition, a higher than expected fraction of coincident-site lattice boundaries is observed. Examination of maps of grain boundary misorientations in spatially correlated gains, i.e. the grain boundary mesotexture, suggests the presence percolative paths of high critical current density. A combination of orientation measurements, theoretical modeling of GBMDs and modeling of percolative current flow through an assemblage of gain boundaries is performed to gain an insight into the important microstructural features dictating the transport properties of high temperature superconductors. It is found that maximization of low energy, in particular, low angle boundaries is essential for higher critical currents. The combination of experimental and analytical techniques employed are applicable to other materials where physical properties are dominated by interganular characteristics.

  1. Damage Susceptibility of Grain Boundaries in HT9 Steel Subjected to High-Temperature Creep

    NASA Astrophysics Data System (ADS)

    Leng, Zhe; Field, David P.

    2012-10-01

    HT9 steel is an attractive ferritic/martensitic steel that is used in components of nuclear and fossil power plants because of its high strength and good swelling resistance. Specific phenomena (such as segregation, voiding, cracking, etc.) are prevalent along grain boundaries since these interfaces act as efficient sources for vacancies. The accumulation of vacancies in grain boundaries may result in intergranular fracture. In this study, HT9 steel was subjected to creep tests at elevated temperature (about 0.5 T m) and two different creep conditions (where creep lifetimes were about 100 and about 1000 hours, respectively). The grain boundaries in HT9 steel after creep tests were studied by the use of scanning electron microscopy in order to establish the relationship between the grain boundary structure and creep damage. Images and data obtained using electron backscatter diffraction reveal a high susceptibility of high-angle boundaries to creep cavitation, as expected. In addition, the Σ3 boundaries are also susceptible to damage under these conditions at a similar or even higher rate as compared with random high-angle boundaries.

  2. Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials

    NASA Astrophysics Data System (ADS)

    Bhatia, M. A.; Solanki, K. N.

    2013-12-01

    Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [12¯10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r = -0.7144) is revealed that has a linear fit with a proportionality constant of -25 Å2. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both vacancies and interstitial atoms.

  3. Atomistic simulations of the effect of helium clusters on grain boundary mobility in iron

    NASA Astrophysics Data System (ADS)

    Wicaksono, A. T.; Militzer, M.; Sinclair, C. W.

    2015-08-01

    A series of molecular dynamics simulations was performed in this work to investigate the kinetic interaction between helium clusters and grain boundaries in iron. Helium cluster formation and size distributions were found to be markedly different in the bulk compared to the region of a stationary boundary. Upon reaching a steady-state cluster distribution, the spatial fluctuation of cluster-enriched boundaries was analyzed to determine the grain boundary mobility using the random walk method. Segregated clusters reduced the boundary mobility, the drag effect of clusters increasing as the bulk solute concentration increases. The drag effect was further rationalized by employing Cahn's solute drag model using the effective binding energy of He clusters and the grain boundary diffusivity of a single He atom, their magnitudes having been determined from the segregation level and from monitoring the trajectory of a solute atom in the investigated grain boundaries, respectively. The model is found to provide a satisfactory explanation of the simulation results in the zero velocity limit.

  4. Resolving the grain boundary and lattice impedance of hot-pressed Li7La3Zr2O12 garnet electrolytes

    DOE PAGESBeta

    Tenhaeff, Wyatt E.; Wang, Yangyang; Sokolov, Alexei P.; Wolfenstine, Jeff; Sakamoto, Jeffrey; Dudney, Nancy J.; Rangasamy, Ezhiyl

    2013-07-24

    Here, the cubic-stabilized garnet solid electrolyte with a nominal composition of Li6.28Al0.24La3Zr2O12 is thoroughly characterized by impedance spectroscopy. By varying the frequency of the applied AC signal over 11 orders of magnitude for characterizations from –100 to +60 °C, the relative contributions of grain and grain boundary conduction are unambiguously resolved.

  5. Nanoscale Cellular Structures at Phase Boundaries of Ni-Cr-Al-Ti and Ni-Cr-Mo-Al-Ti Superalloys

    NASA Astrophysics Data System (ADS)

    Wang, Cong; Dunand, David C.

    2015-06-01

    The microstructural evolution of Ni-20 pct Cr wires was studied during pack cementation where Al and Ti, with and without prior cementation with Mo, are deposited to the surface of the Ni-Cr wires and subsequently homogenized in their volumes. Mo deposition promotes the formation of Kirkendall pores and subsequent co-deposition of Al and Ti creates a triple-layered diffusional coating on the wire surface. Subsequent homogenization drives the alloying element to distribute evenly in the wires which upon further heat treatment exhibit the γ + γ' superalloy structure. Unexpectedly, formation of cellular structures is observed at some of the boundaries between primary γ' grains and γ matrix grains. Based on additional features ( i.e., ordered but not perfectly periodic structure, confinement at γ + γ' phase boundaries as a cellular film with ~100 nm width, as well as lack of topologically close-packed phases), and considering that similar, but much larger, microstructures were reported in commercial superalloys, it is concluded that the present cellular structure solidified as a thin film, composed of eutectic γ + γ' and from which the γ' phase was subsequently etched, which was created by incipient melting of a region near the phase boundary with high solute segregation.

  6. Tribological characteristics of few-layer graphene over Ni grain and interface boundaries

    NASA Astrophysics Data System (ADS)

    Tripathi, Manoj; Awaja, Firas; Paolicelli, Guido; Bartali, Ruben; Iacob, Erica; Valeri, Sergio; Ryu, Seunghwa; Signetti, Stefano; Speranza, Giorgio; Pugno, Nicola Maria

    2016-03-01

    The tribological properties of metal-supported few-layered graphene depend strongly on the grain topology of the metal substrate. Inhomogeneous distribution of graphene layers at such regions led to variable landscapes with distinguishable roughness. This discrepancy in morphology significantly affects the frictional and wetting characteristics of the FLG system. We discretely measured friction characteristics of FLG covering grains and interfacial grain boundaries of polycrystalline Ni metal substrate via an atomic force microscopy (AFM) probe. The friction coefficient of FLG covered at interfacial grain boundaries is found to be lower than that on grains in vacuum (at 10-5 Torr pressure) and similar results were obtained in air condition. Sliding history with AFM cantilever, static and dynamic pull-in and pull-off adhesion forces were addressed in the course of friction measurements to explain the role of the out-of-plane deformation of graphene layer(s). Finite element simulations showed good agreement with experiments and led to a rationalization of the observations. Thus, with interfacial grain boundaries the FLG tribology can be effectively tuned.The tribological properties of metal-supported few-layered graphene depend strongly on the grain topology of the metal substrate. Inhomogeneous distribution of graphene layers at such regions led to variable landscapes with distinguishable roughness. This discrepancy in morphology significantly affects the frictional and wetting characteristics of the FLG system. We discretely measured friction characteristics of FLG covering grains and interfacial grain boundaries of polycrystalline Ni metal substrate via an atomic force microscopy (AFM) probe. The friction coefficient of FLG covered at interfacial grain boundaries is found to be lower than that on grains in vacuum (at 10-5 Torr pressure) and similar results were obtained in air condition. Sliding history with AFM cantilever, static and dynamic pull-in and pull

  7. Grain boundary diffusion of oxygen, potassium and calcium in natural and hot-pressed feldspar aggregates

    NASA Astrophysics Data System (ADS)

    Farver, John R.; Yund, Richard A.

    1995-01-01

    Grain boundary diffusion rates of oxygen, potassium and calcium in fine-grained feldspar aggregates were determined experimentally. The starting materials were a natural albite rock from the Tanco pegmatite and aggregates hot-pressed from fragments of Amelia albite or Ab, Or and An composition glasses. The technique employed isotopic tracers (18O, 41K, 42Ca) either evaporated onto the surface or in an aqueous solution surrounding the sample, and depth profiling using an ion microprobe (SIMS). From the depth profiles, the product of the grain boundary diffusion coefficient (D') and effective boundary width (δ) was calculated using numerical solutions to the appropriate diffusion equation. The experimental reproducibility of D'δ is a factor of 3. A separate determination of D' independent of δ yields an effective grain boundary width of ˜3 nm, consistent with high resolution TEM observations of a physical grain boundary width <5 nm. Oxygen (as molecular water) grain boundary diffusion rates were determined in the Ab and Or aggregates at 450°-800°C and 100 MPa (hydrothermal), potassium rates in Or aggregates at 450°-700°C both at 0.1 MPa (in air) and at 100 MPa (hydrothermal), and calcium rates in An aggregates at 700°-1100°C and 0.1 MPa (in air). Oxygen grain boundary diffusion rates are similar in all three of the Ab aggregates and in the Or aggregate. Potassium and oxygen depth profiles measured in the same samples yield different D'δ values, confirming a diffusional transport mechanism. Potassium diffusion in the Or aggregate has a greater activation energy (216 vs 78 kJ/mol) than oxygen, and the Arrhenius relations cross at ˜625°C. Potassium D'δ values in Or aggregates are about a factor of five greater in hydrothermal experiments at 100 MPa than in experiments at 0.1 MPa in air. Calcium grain boundary diffusion rates in An aggregates are 4 to 5 orders of magnitude slower than potassium in Or and have a greater (291 kJ/mol) activation energy. This

  8. Formation of Highly Misoriented Fragments at Hot Band Grain Boundaries During Cold Rolling of Interstitial-Free Steel

    NASA Astrophysics Data System (ADS)

    Afrin, Nasima; Quadir, Md. Zakaria; Ferry, Michael

    2015-07-01

    The deformation heterogeneities that form in the vicinity of prior hot band grain boundaries in a 75 pct cold-rolled interstitial-free steel have been investigated by 3D electron backscatter diffraction. Grain boundary-affected regions occupy a large fraction of the overall material volume. The coexistence of several features, such as steep orientation gradients up to 5 deg/ μm, high-angle boundary networks, and thin, elongated grain boundary fragments, has confirmed the highly complex nature of these regions. Most notably, these thin boundary fragments were found to be significantly misoriented from any of the deformed grains immediately adjacent to the boundary. Overall, grain boundary regions adopt the so-called `deformation banding' mode of deformations on both the micro ( e.g., steep gradients)- and nano ( e.g., thin fragments)-length scales. Grain boundary structures comprise the essential features to act as preferred sites for recrystallization. The discovery of numerous thin grain boundary fragments in the deformation microstructure provides a plausible explanation for the origin of recrystallized grains with orientations other than those found within the adjoining deformed grains in the vicinity of grain boundaries; this phenomenon has been commonly observed in texture data for many years but remained unexplained.

  9. Grain boundary character modification employing thermo-mechanical processing in type 304L stainless steel

    NASA Astrophysics Data System (ADS)

    Pradhan, S. K.; Mandal, S.

    2016-02-01

    Grain boundary engineering (GBE) approach has been employed to modify the boundaries character of a type 304L stainless steel through thermo-mechanical processing (TMP) route, which combined a low level of cold deformation (5, 10 and 15%) followed by annealing at 1173K and 1273K for 1hour. Employing Electron Back Scatter Diffraction based Orientation Imaging Microscopy, the fraction and distribution of low ∑ CSL boundaries (∑≤ 29) and its effect on random high-angle grain boundaries connectivity and triple junction distribution of as-received (AR) and GBE specimens were evaluated. It was possible to increase the fraction of low ∑ CSL boundaries up to 75% following GBE treatment (as compared to 50% in AR specimen). The GBE specimens also contained maximum number of percolation resistant triple junctions which could render better resistance against percolation related phenomena.

  10. Nanocrystalline, Ultra-Degradation-Resistant Zirconia: Its Grain Boundary Nanostructure and Nanochemistry

    PubMed Central

    Matsui, Koji; Yoshida, Hidehiro; Ikuhara, Yuichi

    2014-01-01

    Y2O3-stabilized tetragonal ZrO2 polycrystal (Y-TZP) has been known to be an excellent structural material with high strength and toughness since the pioneering study by Garvie et al. in 1975. However, Y-TZP is not considered an environmental or biomedical material because it undergoes an inherent tetragonal-to-monoclinic (T→M) phase transformation in humid or aqueous environment, which leads to premature failure, so-called low-temperature degradation (LTD). In this study, we demonstrate for the first time that this fatal shortcoming of Y-TZP can be resolved by controlling the grain boundary nanostructure and chemical composition distribution in Y-TZP. Nanocrystalline Y-TZP doped with Al3+ and Ge4+ ions exhibits no LTD for more than 4 years in hot water at 140°C, whereas 70% of the tetragonal phase in conventional TZP transforms to the monoclinic phase within only 15 h. This innovative Y-TZP can be fabricated by pressureless sintering at 1200°C; far below the sintering temperature for conventional Y-TZP. The developed TZP ceramics will be useful in numerous environmental-proofing applications, particularly in the biomedical engineering field. PMID:24755733

  11. A Grain Boundary Fracture Model for Predicting Dynamic Embrittlement and Oxidation-Induced Cracking in Superalloys

    NASA Astrophysics Data System (ADS)

    Chan, Kwai S.

    2015-06-01

    Nickel-based superalloys are sometimes susceptible to oxygen embrittlement in the form of dynamic embrittlement or oxidation-induced grain boundary cracking during services at elevated temperatures. Dynamic embrittlement is a fracture process that involves the ingress and diffusion of atomic oxygen to induce time-dependent decohesion of grain boundaries. A related fracture process, also a time-dependent process, is stress-accelerated grain boundary oxidation and oxide-induced cracking along grain boundaries. In this paper, a micromechanical model is developed to treat both dynamic embrittlement and oxidation-induced crack growth in Ni-based superalloys. The model is utilized to assess: (1) the conditions where dynamic embrittlement are dominant, (2) the conditions where oxidation-induced crack growth are dominant, and (3) the role of oxidation in suppressing dynamic embrittlement in Ni-based superalloys. For illustration, the grain boundary fracture model is applied to predict the onset of dynamic embrittlement and oxidation-induced crack growth in superalloys such as IN 718.

  12. Continuum framework for dislocation structure, energy and dynamics of dislocation arrays and low angle grain boundaries

    NASA Astrophysics Data System (ADS)

    Zhu, Xiaohong; Xiang, Yang

    2014-09-01

    We present a continuum framework for dislocation structure, energy and dynamics of dislocation arrays and low angle grain boundaries that are allowed to be nonplanar or nonequilibrium. In our continuum framework, we define a dislocation density potential function on the dislocation array surface or grain boundary to describe the orientation dependent continuous distribution of dislocations in a very simple and accurate way. The continuum formulations incorporate both the long-range dislocation interaction and the local dislocation line energy, and are derived from the discrete dislocation model. The continuum framework recovers the classical Read-Shockley energy formula when the long-range elastic fields of the low angle grain boundaries are canceled out. Applications of our continuum framework in this paper are focused on dislocation structures on static planar and nonplanar low angle grain boundaries and misfitting interfaces. We present two methods under our continuum framework for this purpose, including the method based on the Franks formula and the energy minimization method. We show that for any (planar or nonplanar) low angle grain boundary, the Franks formula holds if and only if the long-range stress field in the continuum model is canceled out, and it does not necessarily hold for a total energy minimum dislocation structure.

  13. Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations

    SciTech Connect

    Bai, Xian-Ming; Zhang, Yongfeng; Tonks, Michael R.

    2015-02-01

    Strong thermal gradients in low-thermal-conductivity ceramics may drive extended defects, such as grain boundaries and voids, to migrate in preferential directions. In this work, molecular dynamics simulations are conducted to study thermal gradient driven grain boundary migration and to verify a previously proposed thermal gradient driving force equation, using uranium dioxide as a model system. It is found that a thermal gradient drives grain boundaries to migrate up the gradient and the migration velocity increases under a constant gradient owing to the increase in mobility with temperature. Different grain boundaries migrate at very different rates due to their different intrinsic mobilities. The extracted mobilities from the thermal gradient driven simulations are compared with those calculated from two other well-established methods and good agreement between the three different methods is found, demonstrating that the theoretical equation of the thermal gradient driving force is valid, although a correction of one input parameter should be made. The discrepancy in the grain boundary mobilities between modeling and experiments is also discussed.

  14. Investigation of grain-boundary geometry and pores morphology in dense and porous cubic zirconia polycrystals

    SciTech Connect

    Bobrowski, Piotr; Faryna, Marek; Pędzich, Zbigniew

    2014-09-15

    Highlights: • Cubic zirconia sinters were investigated in three dimensions using dual-beam FEGSEM. • The 3D-EBSD technique was successfully applied to non-conductive ceramics. • New sample preparation approach to automated 3D-EBSD was proposed. • Grain boundary microstructures were reconstructed from inverse pole figure maps. • Pore microstructures were reconstructed from image quality maps. - Abstract: Three-dimensional electron backscatter diffraction technique was used for the visualization of grain boundary geometry and pore morphology in cubic zirconia. A set of four samples sintered under different conditions was investigated. Specimens which were characterized by energy dispersive spectroscopy and X-ray diffraction were entirely composed of cubic phase. Investigations of boundaries and pore structures were carried out in a dual-beam scanning electron microscope. For each sample, a volume of 1000 μm{sup 3} was investigated. The analysis of grain boundary networks reconstructed from inverse pole figure maps revealed a strong dependence between grain boundary density and sample preparation parameters. Sintering also affects the size and distribution of pores. The total number of grains analyzed varied from 17 to 357 and the calculated volume of cavities from 0.01% to 21%. This paper shows the application of three-dimensional crystallographic orientation analysis to characterize the microstructure of yttria stabilized zirconia ceramics.

  15. Grain boundary oxidation and an analysis of the effects of oxidation on fatigue crack nucleation life

    NASA Technical Reports Server (NTRS)

    Oshida, Y.; Liu, H. W.

    1988-01-01

    The effects of preoxidation on subsequent fatigue life were studied. Surface oxidation and grain boundary oxidation of a nickel-base superalloy (TAZ-8A) were studied at 600 to 1000 C for 10 to 1000 hours in air. Surface oxides were identified and the kinetics of surface oxidation was discussed. Grain boundary oxide penetration and morphology were studied. Pancake type grain boundary oxide penetrates deeper and its size is larger, therefore, it is more detrimental to fatigue life than cone-type grain boundary oxide. Oxide penetration depth, a (sub m), is related to oxidation temperature, T, and exposure time, t, by an empirical relation of the Arrhenius type. Effects of T and t on statistical variation of a (sub m) were analyzed according to the Weibull distribution function. Once the oxide is cracked, it serves as a fatigue crack nucleus. Statistical variation of the remaining fatigue life, after the formation of an oxide crack of a critical length, is related directly to the statistical variation of grain boundary oxide penetration depth.

  16. A Computational Investigation of Random Angle Grain Boundaries for CdTe Solar Cells

    NASA Astrophysics Data System (ADS)

    Buurma, Christopher; Chan, Maria; Klie, Robert; Sivananthan, Sivalingam; DOE Bridge Collaboration

    2015-03-01

    Grain boundaries (GB) in poly-CdTe solar cells play an important role in species diffusion, segregation, defect formation, and carrier recombination. Many studies on GBs in CdTe focus on either entire grain-boundary networks found in complete poly-CdTe devices, those exhibiting high symmetry such as the coincident site lattice (CSL) or symmetric tilt or twist, or on very small scale Scanning-Tunneling Electron Microscopse (STEM) viewable interfaces and dislocations. The topic of this talk is a comprehensive survey of the grain boundary parameter space regardless of the degree of symmetry found and whether the STEM channeling condition is satisfied. Our survey encompasses both near-CSL or vicinal grain boundaries decorated with nearby dislocations, as well as mixed tilt and twist interfaces with all possible symmetrically inequivalent grain boundary planes. Atomistic calculations using a Stillinger-Weber potential will be presented on a large representative sample of random-angle GBs. Trends in interfacial energies and atomistic structures as a function of tilt/twist/displacement parameters will be investigated. First principles density functional theory (DFT) calculations will be performed on a subset of these GBs to reveal their electronic structures and their implications towards PV performance. DoE Sunshot program contract DOE DEEE005956. Use of the Center for Nanoscale Materials was supported by the USDoE, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.

  17. Finite temperature effect on mechanical properties of graphene sheets with various grain boundaries

    NASA Astrophysics Data System (ADS)

    Yong, Ge; Hong-Xiang, Sun; Yi-Jun, Guan; Gan-He, Zeng

    2016-06-01

    The mechanical properties of graphene sheets with various grain boundaries are studied by molecular dynamics method at finite temperatures. The finite temperature reduces the ultimate strengths of the graphenes with different types of grain boundaries. More interestingly, at high temperatures, the ultimate strengths of the graphene with the zigzag-orientation grain boundaries at low tilt angles exhibit different behaviors from those at lower temperatures, which is determined by inner initial stress in grain boundaries. The results indicate that the finite temperature, especially the high one, has a significant effect on the ultimate strength of graphene with grain boundaries, which gives a more in-depth understanding of their mechanical properties and could be useful for potential graphene applications. Project supported by the Nation Natural Science Foundation of China (Grant Nos. 11347219 and 11404147), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20140519), the Training Project of Young Backbone Teacher of Jiangsu University, the Advanced Talents of Jiangsu University, China (Grant No. 11JDG118), the Practice Innovation Training Program Projects for Industrial Center of Jiangsu University, China, and the State Key Laboratory of Acoustics, Chinese Academy of Sciences (Grant No. SKLOA201308).

  18. 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

  19. Inferred Initial 26Al/27Al Ratios in Presolar Stardust Grains from Supernovae are Higher than Previously Estimated

    NASA Astrophysics Data System (ADS)

    Groopman, Evan; Zinner, Ernst; Amari, Sachiko; Gyngard, Frank; Hoppe, Peter; Jadhav, Manavi; Lin, Yangting; Xu, Yuchen; Marhas, Kuljeet; Nittler, Larry R.

    2015-08-01

    We performed an in-depth exploration of the Al-Mg system for presolar graphite, SiC, and Si3N4 grains found to contain large excesses of 26Mg, indicative of the initial presence of live 26Al. Ninety of the more than 450 presolar grains processed in this study contain well-correlated {δ }26{Mg}{/}24{Mg} and 27Al/24Mg ratios, derived from Nano-scale Secondary Ion Mass Spectrometer depth profiles, whose isochron-like regression lines yield inferred initial {}26{Al}{/}27{Al} ratios that, on average, are ˜1.5-2 times larger than the ratios previously reported for the grains. The majority of presolar graphite and SiC grains are heavily affected by Al contamination, resulting in large negative {δ }26{Mg}{/}24{Mg} intercepts of the isochron lines. Al contamination is potentially due to etching of the grains’ surfaces and subsequent capture of dissolved Al during the acid dissolution of their meteorite host rocks. From the isochron fits, the magnitude of Al contamination was quantified for each grain. The amount of Al contamination on each grain was found to be random and independent of grain size, following a uniform distribution with an upper bound at 59% contamination. The Al contamination causes conventional whole-grain estimates to underpredict the initial {}26{Al}{/}27{Al} ratios. The presolar grains with the highest {}26{Al}{/}27{Al} ratios are from Type II supernovae whose isochron-derived initial {}26{Al}{/}27{Al} ratios greatly exceed those predicted in the He/C and He/N zones of SN models.

  20. The Structure of Grain Boundaries in Strontium Titanate: Theory, Simulation, and Electron Microscopy

    NASA Astrophysics Data System (ADS)

    von Alfthan, Sebastian; Benedek, Nicole A.; Chen, Lin; Chua, Alvin; Cockayne, David; Dudeck, Karleen J.; Elsässer, Christian; Finnis, Michael W.; Koch, Christoph T.; Rahmati, Behnaz; Rühle, Manfred; Shih, Shao-Ju; Sutton, Adrian P.

    2010-08-01

    We review a combination of theoretical and experimental techniques that have been applied to the study of grain boundaries in SrTiO3, with particular attention to Σ3 and ( 100 )-oriented grain boundaries. Electron microscopy, which includes high-resolution transmission and high-angle annular dark-field methods, is discussed, with successful applications to mapping atomic columns and testing theoretical models. Then, we compare and contrast different techniques of electron holography that may be used to map electrostatic potentials. Problems with the current methods of interpretation in holography and impedance spectroscopy are highlighted in an attempt to reconcile their respective estimates of electrostatic potentials at grain boundaries. Then, standard theoretical tools for the atomistic simulation of boundary structures are critically reviewed, which include classical potentials and density functional theory. A promising genetic algorithm for discovering low-energy grain boundary structures is described and tested. Finally, the synergy of experiment, theory, and simulation that is required to understand boundaries is demonstrated, and we identify major challenges to understanding multicomponent systems.

  1. Role of Grain Boundaries and Microstructure on the Environment Assisted Cracking of Pipeline Steels

    NASA Astrophysics Data System (ADS)

    Arafin, Muhammad

    2011-12-01

    In this research, two common types of environment assisted cracking (EAC) of pipeline steels, namely the intergranular stress corrosion cracking (IGSCC) and the hydrogen induced cracking (HIC), have been studied, and computer models have been developed to simulate the intergranular stress corrosion crack propagation behaviour in pipeline steel as well as to predict the intergranular fracture susceptibility, due to mechanical loading in non-corrosive environment, of polycrystalline materials. First, a new understanding of the IGSCC resistance of pipeline steel has been obtained by studying the grain boundary character and crystallographic orientation in both cracked and non-cracked pipeline steel samples using electron backscattered diffraction (EBSD) and X-ray texture measurements. It has been found that the low-angle and certain types of special boundaries, known as the coincident site lattice (CSL) boundaries (S5, S11, and S13b types), are crack-resistant while the random high angle boundaries are prone to cracking. However, it has been also observed that the grain boundaries associated with {110} and {111} neighbour grain orientations having <110> and <111> rotation axis, respectively, are crack-resistant, while the cracked boundaries are mainly linked to the {100} orientation with <100> rotation axis. Subsequently, a novel integrated modeling approach, combining Voronoi Algorithm, Markov Chain theory, and Monte Carlo simulations, has been developed in order to predict the IGSCC behaviour of pipeline steels. The model takes both the physical microstructural features, such as the grain shape and grain size distribution, as well as the grain boundary characters and their orientations with respect to the external stress axis into account. The predicted crack propagation behaviour has been found to be in excellent agreement with the experimental crack-propagation and arrest data in API X65 pipeline steel. In addition, a texture based grain boundary character

  2. Grain boundary segregation in {l_angle}110{r_angle} symmetrical tilt bicrystals of an Fe-3%Si alloy

    SciTech Connect

    Yoshitomi, Y.; Suzuki, S.; Tsurekawa, S.; Nakashima, H.; Yoshinaga, H.

    1995-04-01

    Grain oriented silicon steel is characterized by the presence of a sharp {l_brace}110{r_brace} <001> texture, which is produced by secondary recrystallization. It has been pointed out that, in an Fe-3%Si alloy in which there were precipitates, the evolution of {l_brace}110{r_brace}<001> texture is associated with the special grain boundary migration characteristics of {Sigma}9 type coincidence boundaries. It has also been reported that, in Fe-3%Si alloys in which there were precipitates, evolutions of {l_brace}110{r_brace}<111>, {l_brace}110{r_brace}<227>, {l_brace}100{r_brace}<001> textures are associated with the special grain boundary migration characteristics of {Sigma}9, {Sigma}5 and {Sigma}7 type coincidence boundaries, respectively. On the other hand, auger electron spectroscopy has been used to investigate grain boundary segregation in <100> symmetrical tilt bicrystals of Fe-Si alloys containing phosphorus and carbon. The results showed that phosphorus and carbon segregated at grain boundaries. Segregation of silicon was not observed, probably because the segregation of phosphorus and carbon dominated at grain boundaries. In order to make the basic background of the selective grain boundary migration clear, the present authors have investigated the grain boundary segregation in Fe-3%Si alloys with <110> symmetric tilt-boundaries, using Auger electron spectroscopy. In this study, {Sigma}9 coincidence boundaries and general boundaries were prepared for the investigation.

  3. Evidence of p- to n-type inversion at CIGS grain boundaries: A depth-dependent surface electron microscopy study

    NASA Astrophysics Data System (ADS)

    Chan, Calvin; Ohta, Taisuke; Kellogg, Gary; Mansfield, Lorelle; Noufi, Rommel

    2014-03-01

    Chalcopyrite Cu(In1-xGax)Se2 (CIGS) is an interesting photovoltaic material because it holds the laboratory record for thin-film solar power conversion efficiency (η > 20 %) despite its disordered microcrystalline structure. However, commercialization of this technology has been limited by structural and chemical variations in CIGS films. Many microscopic and spectroscopic studies have shown built-in electric potentials (Φbi) at CIGS grain boundaries. This may assist with electron-hole separation, but the reported magnitude and statistical distribution of Φbi remains inconsistent between studies. In this work, photoemission and low-energy electron microscopies (PEEM and LEEM) were used to reconcile these reported differences. Highly surface sensitive PEEM measurements showed Φbi ~ 0 . 5 V, which was consistent with most other reports. However, more bulk sensitive LEEM measurements showed Φbi ~ 1 . 5 V, which strongly suggests p- to n-type inversion at CIGS grain boundaries. This formation of pn junctions at CIGS grain boundaries is likely responsible for the high performance of CIGS photovoltaics. Sandia is managed by Sandia Corp., a subsidiary of Lockheed Martin, for the U.S. DOE NNSA (DE-AC04-94AL85000). Work was supported by an U.S. DOE EERE SunShot Bridging Research Interactions through collaborative Development Grants in Energy (BRIDGE).

  4. The different effects of twin boundary and grain boundary on reducing tension-compression yield asymmetry of Mg alloys

    NASA Astrophysics Data System (ADS)

    Yu, Huihui; Xin, Yunchang; Chapuis, Adrien; Huang, Xiaoxu; Xin, Renlong; Liu, Qing

    2016-07-01

    In the present study, a coarse grained AZ31 plate was refined by twin boundaries (TBs) and grain boundaries (GBs), respectively. A comparative study about the different effects of grain refinements by GBs and by TBs on tension-compression yield asymmetry was performed. Our results show that both the refinements by GBs and by TBs increase the tensile and compressive yield strengths, but to a different degree. TBs are more effective to harden twinning, but yield a lower strengthening against prismatic slip, and a much lower tension-compression yield asymmetry is thus obtained. Both the differences in boundary coherence and misorientation between GBs and TBs affect the hardening. The misorientation of TBs provides a lower geometric compatibility factor (a higher hardening) for both prismatic slip and twinning than that of GBs, which in detail is the result of the much higher angle between c-axes of the two sides of TBs (about 86°) than GBs (0–50°). It is found that, for hardening of prismatic slip, boundary coherence plays a more important role than misorientation. With regard to twinning, the different misorientation of TBs from GBs mainly accounts for their different hardening effects.

  5. The different effects of twin boundary and grain boundary on reducing tension-compression yield asymmetry of Mg alloys

    PubMed Central

    Yu, Huihui; Xin, Yunchang; Chapuis, Adrien; Huang, Xiaoxu; Xin, Renlong; Liu, Qing

    2016-01-01

    In the present study, a coarse grained AZ31 plate was refined by twin boundaries (TBs) and grain boundaries (GBs), respectively. A comparative study about the different effects of grain refinements by GBs and by TBs on tension-compression yield asymmetry was performed. Our results show that both the refinements by GBs and by TBs increase the tensile and compressive yield strengths, but to a different degree. TBs are more effective to harden twinning, but yield a lower strengthening against prismatic slip, and a much lower tension-compression yield asymmetry is thus obtained. Both the differences in boundary coherence and misorientation between GBs and TBs affect the hardening. The misorientation of TBs provides a lower geometric compatibility factor (a higher hardening) for both prismatic slip and twinning than that of GBs, which in detail is the result of the much higher angle between c-axes of the two sides of TBs (about 86°) than GBs (0–50°). It is found that, for hardening of prismatic slip, boundary coherence plays a more important role than misorientation. With regard to twinning, the different misorientation of TBs from GBs mainly accounts for their different hardening effects. PMID:27375280

  6. The different effects of twin boundary and grain boundary on reducing tension-compression yield asymmetry of Mg alloys.

    PubMed

    Yu, Huihui; Xin, Yunchang; Chapuis, Adrien; Huang, Xiaoxu; Xin, Renlong; Liu, Qing

    2016-01-01

    In the present study, a coarse grained AZ31 plate was refined by twin boundaries (TBs) and grain boundaries (GBs), respectively. A comparative study about the different effects of grain refinements by GBs and by TBs on tension-compression yield asymmetry was performed. Our results show that both the refinements by GBs and by TBs increase the tensile and compressive yield strengths, but to a different degree. TBs are more effective to harden twinning, but yield a lower strengthening against prismatic slip, and a much lower tension-compression yield asymmetry is thus obtained. Both the differences in boundary coherence and misorientation between GBs and TBs affect the hardening. The misorientation of TBs provides a lower geometric compatibility factor (a higher hardening) for both prismatic slip and twinning than that of GBs, which in detail is the result of the much higher angle between c-axes of the two sides of TBs (about 86°) than GBs (0-50°). It is found that, for hardening of prismatic slip, boundary coherence plays a more important role than misorientation. With regard to twinning, the different misorientation of TBs from GBs mainly accounts for their different hardening effects. PMID:27375280

  7. 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.

  8. Study of the Sensitization on the Grain Boundary in Austenitic Stainless Steel Aisi 316

    NASA Astrophysics Data System (ADS)

    Kocsisová, Edina; Dománková, Mária; Slatkovský, Ivan; Sahul, Martin

    2014-12-01

    Intergranular corrosion (IGC) is one of the major problems in austenitic stainless steels. This type of corrosion is caused by precipitation of secondary phases on grain boundaries (GB). Precipitation of the secondary phases can lead to formation of chromium depleted zones in the vicinity of grain boundaries. Mount of the sensitization of material is characterized by the degree of sensitization (DOS). Austenitic stainless steel AISI 316 as experimental material had been chosen. The samples for the study of sensitization were solution annealed on 1100 °C for 60 min followed by water quenching and then sensitization by isothermal annealing on 700 °C and 650 °C with holding time from 15 to 600 min. Transmission electron microscopy (TEM) was used for identification of secondary phases. Electron backscattered diffraction (EBSD) was applied for characterization of grain boundary structure as one of the factors which influences on DOS.

  9. MARMOT simulations of Xe segregation to grain boundaries in UO2

    SciTech Connect

    Andersson, Anders D.; Tonks, Michael; Casillas, Luis; Millett, Paul; Vyas, Shyam; Uberuaga, Blas P.; Nerikar, Pankaj

    2012-06-20

    Diffusion of Xe and U in UO{sub 2} is controlled by vacancy mechanisms and under irradiation the formation of mobile vacancy clusters is important. We derive continuum thermodynamic and diffusion models for Xe and U in UO{sub 2} based on the vacancy and cluster diffusion mechanisms established from recent density functional theory (DFT) calculations. Segregation of defects to grain boundaries in UO{sub 2} is described by combining the diffusion model with models of the interaction between Xe atoms and vacancies with grain boundaries derived from separate atomistic calculations. The diffusion and segregation models are implemented in the MOOSE/MARMOT (MBM) finite element (FEM) framework and we simulate Xe redistribution for a few simple microstructures. In this report we focus on segregation to grain boundaries. The U or vacancy diffusion model as well as the coupled diffusion of vacancies and Xe have also been implemented, but results are not included in this report.

  10. Three dimensional calculations of the effective Kapitza resistance of UO2 grain boundaries containing intergranular bubbles

    NASA Astrophysics Data System (ADS)

    Millett, Paul C.; Tonks, Michael R.; Chockalingam, K.; Zhang, Yongfeng; Biner, S. B.

    2013-08-01

    A parametric study has been performed that quantifies the effective change in grain boundary Kapitza resistance due to the presence of intergranular bubbles. The steady-state heat conduction equation was solved in three-dimensional space using INL's MOOSE finite element software, with which spacial mesh adaptivity was used to resolve interfacial widths down to several nanometers while investigating bubble sizes up to a micrometer. Three critical parameters were systematically varied: the intergranular bubble radius, the fractional grain boundary bubble coverage, and the Kapitza resistance of the intact grain boundary. Using the simulation results, a mathematical model dependent on each of these parameters was developed to describe the effective Kapitza resistance. Furthermore, we illustrate how this model can be implemented in a fuel performance code to predict the temperature profile of a cylindrical fuel pellet.

  11. Atom probe tomography studies on the Cu(In,ga)Se2 grain boundaries.

    PubMed

    Cojocaru-Mirédin, Oana; Schwarz, Torsten; Choi, Pyuck-Pa; Herbig, Michael; Wuerz, Roland; Raabe, Dierk

    2013-01-01

    Compared with the existent techniques, atom probe tomography is a unique technique able to chemically characterize the internal interfaces at the nanoscale and in three dimensions. Indeed, APT possesses high sensitivity (in the order of ppm) and high spatial resolution (sub nm). Considerable efforts were done here to prepare an APT tip which contains the desired grain boundary with a known structure. Indeed, site-specific sample preparation using combined focused-ion-beam, electron backscatter diffraction, and transmission electron microscopy is presented in this work. This method allows selected grain boundaries with a known structure and location in Cu(In,Ga)Se2 thin-films to be studied by atom probe tomography. Finally, we discuss the advantages and drawbacks of using the atom probe tomography technique to study the grain boundaries in Cu(In,Ga)Se2 thin-film solar cells. PMID:23629452

  12. Influence of grain boundaries on recombination in polysilicon pn-junction solar cells

    SciTech Connect

    Fossum, J.G.; Neugroschel, A.; Lindholm, F.A.; Mazer, J.A.

    1980-01-01

    The physics controlling recombination in polysilicon pn-junction cells is described. Analytic models characterizing this recombination, whose parameters can be related directly to experiment, are developed. The analysis reveals that, in general, the description of intra-grain and grain-boundary recombination in a polysilicon solar cell requires the solution of a nonlinear, three-dimensional boundary-value problem. Cases of practical interest for which this problem is tractable are discussed. The analysis predicts an exp(qV/2kT) dependence (the reciprocal slope factor is exactly two) for carrier recombination at a grain boundary within the junction space-charge region of a non-illuminated, forward-biased cell. This result, and others of the analysis, are shown to be consistent with measured current-voltage characteristics of pn junctions fabricated on polycrystalline silicon.

  13. Grain boundary sliding behaviour of copper and alpha brass at intermediate temperatures

    NASA Technical Reports Server (NTRS)

    Raj, S. V.

    1991-01-01

    The role of grain boundary sliding in copper and Cu-30 pct Zn in the temperature range 0.50-0.72 Tm, where Tm is the absolute melting point of the material, is examined. First, sliding data obtained on these materials are presented. The results indicate that the stress exponent for sliding is similar to that for lattice deformation, while the activation energy for sliding varies between 0.5 and 1.6 of the activation energy for creep. Several models proposed for grain boundary sliding are discussed, and it is shown that they do not account for the observed results on copper and alpha brass. A phenomenological model is proposed, where it is assumed that grain boundary sliding results from the glide of dislocations on secondary slip planes.

  14. Potential improvement of polysilicon solar cells by grain boundary and intragrain diffusion of aluminum

    SciTech Connect

    Sundaresan, R.; Burk, D.E.; Fossum, J.G.

    1984-02-15

    Experimental results are presented that imply potential improvements afforded by aluminum diffusion in both bulk and thin-film polysilicon solar cells. For bulk cells, a high-temperature aluminum diffusion (alloying) is shown to increase the minority-carrier diffusion length by gettering intragrain impurities. The role of the grain boundaries in this process and the influence of a light bias on the carrier lifetime are discussed. For thin-film cells, a low-temperature aluminum diffusion is shown to substantially passivate grain boundaries and hence decrease the recombination velocity. The decrease is evaluated using electron-beam-induced-current (EBIC) measurements interpreted via numerical analysis of the underlying carrier-transport problem. The actual benefit of the grain-boundary passivation to the open-circuit voltage of a thin-film cell is discussed.

  15. Critical-current diffraction patterns of grain-boundary Josephson weak links

    SciTech Connect

    Peterson, R.L.; Ekin, J.W. )

    1990-11-01

    We discuss the diffraction patterns and other characteristics of the critical current as a function of magnetic field in grain-boundary Josephson barriers. Diffraction patterns occur not just for {ital SIS} junctions but for all types of Josephson links, including {ital SNS} junctions, which may be present at grain boundaries in high-{Tc} superconductors. We discuss the generality of the Airy diffraction pattern, which is expected to characterize grain-boundary barriers in bulk material more accurately than the Fraunhofer pattern. The transport critical-current density in many bulk, granular high-{ital T}{sub {ital c}} superconductors has a power-law dependence on very low magnetic fields, characteristic of averaged diffraction patterns, and cannot be fitted by an exponential magnetic-field dependence, which may result from the material properties of the barriers.

  16. Atom Probe Tomography Studies on the Cu(In,Ga)Se2 Grain Boundaries

    PubMed Central

    Cojocaru-Mirédin, Oana; Schwarz, Torsten; Choi, Pyuck-Pa; Herbig, Michael; Wuerz, Roland; Raabe, Dierk

    2013-01-01

    Compared with the existent techniques, atom probe tomography is a unique technique able to chemically characterize the internal interfaces at the nanoscale and in three dimensions. Indeed, APT possesses high sensitivity (in the order of ppm) and high spatial resolution (sub nm). Considerable efforts were done here to prepare an APT tip which contains the desired grain boundary with a known structure. Indeed, site-specific sample preparation using combined focused-ion-beam, electron backscatter diffraction, and transmission electron microscopy is presented in this work. This method allows selected grain boundaries with a known structure and location in Cu(In,Ga)Se2 thin-films to be studied by atom probe tomography. Finally, we discuss the advantages and drawbacks of using the atom probe tomography technique to study the grain boundaries in Cu(In,Ga)Se2 thin-film solar cells. PMID:23629452

  17. Grain boundary Josephson devices by YBaCuO films and 77K operations

    SciTech Connect

    Yamashita, T.; Kawakami, A.; Noge, S.; Xu, W.; Takata, M.; Komatsu, T.; Matusita, K.

    1989-03-01

    Magnetron sputtering and screen printing methods were used to fabricate YBaCuO films with thickness of 5 to 30..mu..m. The annealing of the films at 1000/sup 0/C gave abnormal grain growth. The grain size of the films was about 20 to 70..mu..m. With photolithography and razor cutting techniques, the films were formed to bridge type Josephson junctions having a few grain boundaries in the bridge regions. In the devices, clear Shapiro steps and SQUID patterns were observed at 77K. The experiments show that all currents flowing through grain boundaries are Josephson currents in YBaCuO polycrystalline films. Clear Josephson effects were observed in about 30% of the fabricated devices. The device may hae high potentials for high frequency detectors and SQUID flux sensors operative at 77K.

  18. Atomistic study of grain boundary sink strength under prolonged electron irradiation.

    SciTech Connect

    Zhang, Y.; Huang, H.; Millett, P. C.; Tonks, M.; Wolf, D.; Phillpot, S. R.

    2012-01-01

    Grain boundaries (GBs) can act as either sinks or sources of the point defects that are produced in large numbers under irradiation damage. In polycrystalline materials, as the grain size decreases, more of the point defects resulting from irradiation damage annihilate at GBs. It is unknown, however, whether the GB sink efficiency will saturate after prolonged defect annihilation, particularly when the grain size is of nanoscale dimensions. Using a combination of molecular dynamics (MD) simulation and rate theory, the authors show that high-energy GBs in body-centered-cubic (BCC) Mo do not saturate as sinks of point defects. The MD simulations serve to provide direct measurement of defect evolution, and the rate theory serves both to test whether grain boundary sink strength is constant during prolonged defect annihilation, and to extend the MD results to realistic defect production rates.

  19. Atomistic study of grain boundary sink strength under prolonged electron irradiation

    SciTech Connect

    Yongfeng Zhang; Hanchen Huang; Paul C. Millett; Michael Tonks; Dieter Wolf; Simon Phillpot

    2012-03-01

    Grain boundaries (GBs) are sinks and sources of point defects, which are produced in large number under radiation damage. As grain size decreases, many of the point defects sink into GBs. It is unknown whether GBs will saturate as sinks of point defects, particularly when grain size is at the nanoscale. Using a combination of molecular dynamics (MD) simulations and rate theory for BCC Mo, the authors show that large-angle GBs do not saturate as sinks of point defects. The MD simulations serve to provide direct measurement of defect evolution, and the rate theory serves to test