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Sample records for low-angle grain boundaries

  1. 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.

  2. Nanoscale waviness of low-angle grain boundaries

    PubMed Central

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

    2004-01-01

    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 (Mg1.8Fe0.2SiO4) 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

  3. Point defect sink efficiency of low-angle tilt grain boundaries

    NASA Astrophysics Data System (ADS)

    Gu, Yejun; Han, Jian; Dai, Shuyang; Zhu, Yichao; Xiang, Yang; Srolovitz, David J.

    We examine the common assumption that grain boundaries (GBs) are ideal (or perfect) sinks for point defects by comparing and contrasting its implications with an explicit model of a low-angle tilt GB described by an array of edge dislocations which annihilate point defects by climbing. We solve the resultant diffusion equation in the absence and presence of irradiation-induced point defects. The GB sink efficiency depends on the physical parameters describing the boundary geometry (i.e., misorientation), material properties, and/or irradiation conditions (point defect generation and annihilation within the interior of grains). When the constituent dislocation spacing is small (large misorientation), the GB sink efficiency approaches that of the ideal sink. However, for small misorientations, the GB sink efficiency drops rapidly to zero and the ideal sink assumption for the GB fails dramatically. We derive a reduced dimension description of GBs where the influence of GB structure is captured in a single parameter in a Robin boundary condition for the diffusion equation. For the case of a low-angle tilt GB, we explicitly relate this parameter to the GB structure. We discuss the generality of this approach for cases where the low-angle GB model applies and parameterize the model so that it accurately reproduces the results of the two-dimensional dislocation model. The applicability of the approach to more general GBs is discussed as well as the implication of these results for predicting grain size effects under irradiation conditions.

  4. 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.

  5. Effect of dislocation structure evolution on low-angle grain boundary formation in 7050 aluminum alloy during aging

    NASA Astrophysics Data System (ADS)

    Gu, Wei; Li, Jing-yuan; Wang, Yi-de

    2015-07-01

    The effect of dislocation structure evolution on low-angle grain boundary formation in 7050 aluminum alloy during aging was studied by using optical microscopy, transmission electron microscopy, and electron backscatter diffraction analysis of misorientation angle distribution, cumulative misorientation and geometrically necessary dislocation (GND) density. Experimental results indicate that coarse spindle-shaped grains with the dimension of 200 µm × 80 µm separate into fine equiaxed grains of 20 µm in size as a result of newborn low-angle grain boundaries formed during the aging process. More specifically, the dislocation arrays, which are rearranged and formed due to scattered dislocations during earlier quenching, transform into low-angle grain boundaries with aging time. The relative frequency of 3°-5° low-angle grain boundaries increases to over 30%. The GND density, which describes low-angle grain boundaries with the misorientation angle under 3°, tends to decrease during initial aging. The inhomogeneous distribution of GNDs is affected by grain orientation. A decrease in GND density mainly occurs from 1.83 × 1013 to 4.40 × 1011 m-2 in grains with <111> fiber texture. This is consistent with a decrease of unit cumulative misorientation. Precipitation on grain boundaries and the formation of a precipitation free zone (PFZ) are facilitated due to the eroding activity of the Graff etchant. Consequently, low-angle grain boundaries could be readily viewed by optical microscopy due to an increase in their electric potential difference.

  6. TOPICAL REVIEW: Importance of low-angle grain boundaries in YBa2Cu3O7-δ coated conductors

    NASA Astrophysics Data System (ADS)

    Durrell, J. H.; Rutter, N. A.

    2009-01-01

    Over the past ten years the perception of grain boundaries in YBa2Cu3O7-δ conductors has changed greatly. They are now not a problem to be eliminated, but an inevitable and potentially favourable part of the material. This change has arisen as a consequence of new manufacturing techniques which result in excellent grain alignment, reducing the spread of grain boundary misorientation angles. At the same time there is considerable recent evidence which indicates that the variation of properties of grain boundaries with mismatch angle is more complex than a simple exponential decrease in critical current. This is due to the fact that low-angle grain boundaries represent a qualitatively different system to high-angle boundaries. The time is therefore right for a targeted review of research into low-angle YBa2Cu3O7-δ grain boundaries. This article does not purport to be a comprehensive review of the physics of grain boundaries as found in YBa2Cu3O7-δ in general; for a broader overview we would recommend that the reader consult the comprehensive review of Hilgenkamp and Mannhart (2002 Rev. Mod. Phys. 74 485). The purpose of this article is to review the origin and properties of the low-angle grain boundaries found in YBa2Cu3O7-δ coated conductors both individually and as a collective system.

  7. Influence of coherent nanoinclusions on stress-driven migration of low-angle grain boundaries in nanocomposites

    NASA Astrophysics Data System (ADS)

    Konakov, Ya. V.; Ovid'ko, I. A.; Sheinerman, A. G.

    2016-09-01

    A theoretical model that effectively describes stress-driven migration of low-angle tilt grain boundaries in nanocomposites with nanocrystalline or ultrafine-grained metallic matrices containing ensembles of coherent nanoinclusions has been developed. Within this model, low-angle tilt boundaries have been considered as walls of edge dislocations that, under the influence of stress, slip in the metallic matrix and can penetrate into nanoinclusions. The dislocation dynamics simulation has revealed three main regimes of the stress-driven migration of low-angle grain boundaries. In the first regime, migrating grain boundaries are completely retarded by nanoinclusions and their migration is quickly terminated, while dislocations forming grain boundaries reach equilibrium positions. In the second regime, some segments of the migrating grain boundaries are pinned by nanoinclusions, whereas the other segments continue to migrate over long distances. In the third regime, all segments of grain boundaries (except for the segments located at the boundaries of inclusions) migrate over long distances. The characteristics of these regimes have been investigated, and the critical shear stresses for transitions between the regimes have been calculated.

  8. Space resolved imaging of currents and dissipation at low-angle grain boundaries

    NASA Astrophysics Data System (ADS)

    Jooss, Christian

    2003-03-01

    Using quantitative magneto-optical imaging (MOI)(Ch. Jooss, J. Albrecht, H. Kuhn, H. Kronmüller, S. Leonhardt, Rep. Prog. Phys. 65) (2002) 651. and electric field imaging by magneto optics (EFIMO)(Ch. Jooss, K. Guth, V. Born, J. Albrecht, Phys. Rev. B 65) (2002) 014505., the local critical current density, electric field and dissipated power distributions of low-angle grain boundaries (LAGB) in different REBaCuO films (RE=Y, Er, ...) and coated conductors are investigated. With these local methods, we obtain unique information on the spatial variation of local intergranular current densities and magnetic self field effects, depending on the length of the boundary and the magnetic history of the sample. The electric field distribution and the power dissipation are strongly inhomogeneous at LAGBs and deviate up to two orders of magnitude from the intragrain values in our experimental conditions. These results may have strong implications for the interpretation of E(j) curves of superconductors with inhomogeneous current. We apply these results to series of LAGB's in REBaCuO and Ca-doped YBaCuO films on different bicrystalline and textured substrates. An explanation of the observed electric field patterns is given in terms of vortex velocity fields. The transport data will be related to recent results on the microscopic properties of pure and Ca-doped LAGB in YBaCuO.

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

    SciTech Connect

    Furushima, Yuho; Nakamura, Atsutomo Toyoura, Kazuaki; Tochigi, Eita; Ikuhara, Yuichi; Matsunaga, Katsuyuki

    2016-10-14

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

  10. Dislocation structures and electrical conduction properties of low angle tilt grain boundaries in LiNbO3

    NASA Astrophysics Data System (ADS)

    Furushima, Yuho; Nakamura, Atsutomo; Tochigi, Eita; Ikuhara, Yuichi; Toyoura, Kazuaki; Matsunaga, Katsuyuki

    2016-10-01

    Dislocations in crystalline materials constitute unique, atomic-scale, one-dimensional structure and have a potential to induce peculiar physical properties that are not found in the bulk. In this study, we fabricated LiNbO3 bicrystals with low angle tilt grain boundaries and investigated the relationship between the atomic structure of the boundary dislocations and their electrical conduction properties. Observations by using transmission electron microscopy revealed that dislocation structures at the (0001) low angle tilt grain boundaries depend on the tilt angle of the boundaries. Specifically, the characteristic dislocation structures with a large Burgers vector were formed in the boundary with the tilt angle of 2°. It is noteworthy that only the grain boundary of 2° exhibits distinct electrical conductivity after reduction treatment, although LiNbO3 is originally insulating. This unique electrical conductivity is suggested to be due to the characteristic dislocation structures with a large Burgers vector.

  11. Interplay between intrinsic point defects and low-angle grain boundary in bcc tungsten: effects of local stress field.

    PubMed

    Niu, Liang-Liang; Zhang, Ying; Shu, Xiaolin; Jin, Shuo; Zhou, Hong-Bo; Gao, Fei; Lu, Guang-Hong

    2015-07-01

    We have used molecular statics in conjunction with an embedded atom method to explore the interplay between native point defects (vacancies and self-interstitials (SIAs)) and a low-angle grain boundary (GB) in bcc tungsten. The low-angle GB has biased absorption of SIAs over vacancies. We emphasize the significance of phenomena such as vacancy delocalization and SIA instant absorption around the GB dislocation cores in stabilizing the defect structures. Interstitial loading into the GB can dramatically enhance the interaction strength between the point defects and the GB due to SIA clustering (SIA cloud formation) or SIA vacancy recombination. We propose that the 'maximum atom displacement' can complement the 'vacancy formation energy' in evaluating unstable vacancy sites. Calculations of point defect migration barriers in the vicinity of GB dislocation cores show that vacancies and SIAs preferentially migrate along the pathways in the planes immediately above and below the core, respectively.

  12. Characteristics of grain boundaries in YBCO and BSCCO-2212 bicrystals lying in the low angle to high angle crossover regime

    NASA Astrophysics Data System (ADS)

    Larbalestier, David C.

    1996-03-01

    The characteristics of grain boundaries lying in the low angle to high angle crossover regime in thin film and bulk scale YBCO and bulk BSCCO-2212 bicrystals have been studied. Such grain boundaries can be considered as periodic or quasi-periodic structures consisting of grain boundary dislocation barriers separated by channels of strong coupling. This description is valid up to some critical cut off angle at which the whole grain boundary becomes a weak link. The cutoff occurs at lower angles for thin films than for bulk samples and also varies somewhat from one sample to another and from one material to another. Recent study of BSCCO-2212 bicrystals has shown that [100] tilt boundaries containing basal plane facets can be distinguished from those without them because the former have linear components characteristic of c axis transport in them. Both the electromagnetic and the microstructural aspects of our recent studies will be reviewed. My principal collaborators are S. Babcock, X. Y. Cai, M. Field, D. L. Kaiser (NIST), A. Gurevich, N. Heinig, J.E. Nordman, I-Fei Tsu, J. L. Vargas and Jyh-Lih Wang Work primarily supported by NSF Materials Research Group Program with additional support by EPRI and ARPA.

  13. Development of low angle grain boundaries in lightly deformed superconducting niobium and their influence on hydride distribution and flux perturbation

    NASA Astrophysics Data System (ADS)

    Sung, Z.-H.; Wang, M.; Polyanskii, A. A.; Santosh, C.; Balachandran, S.; Compton, C.; Larbalestier, D. C.; Bieler, T. R.; Lee, P. J.

    2017-05-01

    This study shows that low angle grain boundaries (LAGBs) can be created by small 5% strains in high purity (residual resistivity ratio ≥ 200) superconducting radio frequency (SRF)-grade single crystalline niobium (Nb) and that these boundaries act as hydrogen traps as indicated by the distribution of niobium hydrides (Nb1-xHx). Nb1-xHx is detrimental to SRF Nb cavities due to its normal conducting properties at cavity operating temperatures. By designing a single crystal tensile sample extracted from a large grain (>5 cm) Nb ingot slice for preferred slip on one slip plane, LAGBs and dense dislocation boundaries developed. With chemical surface treatments following standard SRF cavity fabrication practice, Nb1-xHx phases were densely precipitated at the LAGBs upon cryogenic cooling (8-10 K/min). Micro-crystallographic analysis confirmed heterogeneous hydride precipitation, which included significant hydrogen atom accumulation in LAGBs. Magneto-optical imaging analysis showed that these sites can then act as sites for both premature flux penetration and eventually flux trapping. However, this hydrogen related degradation at LAGBs did not completely disappear even after an 800 °C/2 h anneal typically used for hydrogen removal in SRF Nb cavities. These findings suggest that hydride precipitation at an LAGB is facilitated by a non-equilibrium concentration of vacancy-hydrogen (H) complexes aided by mechanical deformation and the hydride phase interferes with the recovery process under 800 °C annealing.

  14. Development of low angle grain boundaries in lightly deformed superconducting niobium and their influence on hydride distribution and flux perturbation

    DOE PAGES

    Sung, Z. -H.; Wang, M.; Polyanskii, A. A.; ...

    2017-05-19

    This study shows that low angle grain boundaries (LAGBs) can be created by small 5% strains in high purity (RRR ≥ 200) SRF-grade single crystalline niobium (Nb) and that these boundaries act as hydrogen traps as indicated by the distribution of niobium hydrides (Nb1-xHx). Nb1-xHx is detrimental to superconducting radio frequency (SRF) Nb cavities due to its normal conducting properties at cavity operating temperatures. By designing a single crystal tensile sample extracted from a large grain (>5 cm) Nb ingot slice for preferred slip on one slip plane, LAGBs and dense dislocation boundaries developed. With chemical surface treatments following standardmore » SRF cavity fabrication practice, Nb1-xHx phases were densely precipitated at the LAGBs upon cryogenic cooling (8-10 K/min). Micro-crystallographic analysis confirmed heterogeneous hydride precipitation, which included significant hydrogen atom accumulation in LAGBs. Magneto-optical imaging (MOI) analysis showed that these sites can then act as sites for both premature flux penetration and eventually flux trapping. However, this hydrogen related degradation at LAGBs did not completely disappear even after a 800 °C/2hrs anneal typically used for hydrogen removal in SRF Nb cavities. These findings suggest that hydride precipitation at a LAGB is facilitated by a non-equilibrium concentration of vacancy-hydrogen (H) complexes aided by mechanical deformation and the hydride phase interferes with the recovery process under 800°C annealing.« less

  15. Evaluation of vortex pinning across low angle grain boundary in YBa{sub 2}Cu{sub 3}O{sub 7} film

    SciTech Connect

    Horide, Tomoya; Matsumoto, Kaname

    2012-09-10

    Vortex pinning potential across a 5 Degree-Sign tilt low angle grain boundary (GB) was evaluated by measuring angular dependences of critical current density in a bicrystal YBa{sub 2}Cu{sub 3}O{sub 7} film under the variable Lorentz force configuration. Trapping angles of the GB depend on directions in the GB plane (70 Degree-Sign -80 Degree-Sign and 15 Degree-Sign -45 Degree-Sign for the c-axis direction and the ab plane one, respectively), due to anisotropic pinning of GB dislocations. Pinning potential across a GB is as large as that of heavy ion irradiated columnar defects, indicating that density and distribution of GBs should be controlled to improve vortex pinning in coated conductors.

  16. The characterization of low-angle boundaries by EBSD.

    PubMed

    Bate, P S; Knutsen, R D; Brough, I; Humphreys, F J

    2005-10-01

    A method of accurately measuring misorientations by electron backscatter diffraction (EBSD), which is an extension of that proposed by Wilkinson and based on the comparison of diffraction patterns, is described. The method has been applied to linescans, and found to improve the angular resolution by a factor of more than 30. The consequent improvement in determining misorientation axes is also analysed. Small changes of orientation very close to some low-angle boundaries were investigated and found to be artefacts of the analysis. Measurements of the area from which diffraction patterns are generated show this to be much larger than the effective spatial resolution of EBSD, and it is concluded that this may be a limiting factor in the use of EBSD for microstructural characterization.

  17. The effect of low angle boundary misorientation on creep deformation in the superalloy CM 247 LC

    NASA Astrophysics Data System (ADS)

    Kirsch, Mathew

    The effect of low angle boundary misorientation on the creep properties of superalloy CM 247LC bicrystals has been investigated in the medium temperature - medium stress creep regime. Constant load tensile creep tests were performed on mixed Low Angle Boundary (LAB) samples with misorientations ranging from 3o-16o; the LABs where the boundaries were oriented approximately transverse to the tensile axis. Five repeats of each LAB sample were ruptured with an initial stress of 300 MPa and three repeats of each LAB sample were ruptured with an initial stress of 200 MPa, both at 950°C. A drastic decrease in creep rupture life and strain to failure was observed in bicrystals with misorientations greater than ˜10°. Fractography of the fracture surfaces indicated that a transition from ductile transgranular fracture to intergranular fracture coincided with the decrease in creep properties. The decrease in strain to failure was correlated to a decrease in the slip compatibility factor m'. Specimens of several misorientations were also interrupted prior to failure at strains of 2%, 5% and 10% and examined by electron microscopy techniques in an effort to better understand the sequences leading to failure. For samples that fractured intergranularly, voids formed adjacent to large MC carbides located at the LABs and propagated along the boundary, ultimately linking to cracks that initiated at the specimen edge. Electron Back Scattered Diffraction (EBSD) scans were performed and Crystal reference Orientation (CO) maps were generated from the partially crept specimens. An increase in misorientation from the crystal reference orientation was observed with increasing LAB misorientation for a given interrupted strain level indicative of the poorer slip compatibility at the higher misorientations Two bicrystals with nearly identical scalar misorientation, both ˜10°, exhibited surprisingly different behavior with one failing intergranularly at low strain to failure and the other

  18. 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.

  19. Dynamics of formation of low-angle tilt boundaries in metals and alloys at high loading rates

    NASA Astrophysics Data System (ADS)

    Gutkin, M. Yu.; Rzhavtsev, E. A.

    2015-12-01

    A computer model has been developed in which the process of formation of low-angle tilt boundaries and fragmentation of initial subgrains during shock loading of metals and alloys is clearly demonstrated by the of two-dimensional discrete dislocation-disclination dynamics method. The formation and evolution of such grains proceeds under the action of an external stress and the stress field of grain boundary disclinations distributed on the subgrain boundaries. With the D16 aluminum alloy as an example, three cases of fragmented structures formed in accordance with the initial configuration of the disclination ensemble have been considered for a dipole, quadrupole, and arbitrary octupole of wedge disclinations. It has been shown that, in all these cases, the formation of a stable fragmented structure requires a stress of ~0.5 GPa and time of 10 ns. The main results of computer simulation (the finite form of a fragmented structure, typical level of applied stress, and small fragmentation time) agree well with known experimental results on shock compression of the D16 aluminum alloy.

  20. Grain Boundary Complexions

    DTIC Science & Technology

    2014-05-01

    adsorption at Cu grain boundaries with Auger electron spectroscopy (AES) [161] and diffusivity of Cu and Bi in Bi- doped Cu [162] as a P.R. Cantwell et al ...a nanolayer complexion at a grain boundary in Ni- doped W; reprinted from Ref. [32] with permission. 24 P.R. Cantwell et al . / Acta Materialia 62 (2014...et al . [48] (Fig. 10 and Fig. 19) and in Au- doped Si by Ma et al . [34] (Fig. 13). Dillon and Harmer could not readily distinguish between different

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

    SciTech Connect

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

    2016-02-26

    The relationship between grain boundary character and fission product migration is identified as an important knowledge gap in order to advance the understanding of fission product release from TRISO fuel particles. Precession electron diffraction (PED), a TEM-based technique, was used in this study to quickly and efficiently provide the crystallographic information needed to identify grain boundary misorientation, grain boundary type (low or high angle) and whether the boundary is coincident site lattice (CSL) – related, in irradiated SiC. Analysis of PED data showed the grain structure of the SiC layer in an irradiated TRISO fuel particle from the AGR-1 experiment to be composed mainly of twin boundaries with a small fraction of low angle grain boundaries (<10%). In general, fission products favor precipitation on random, high angle grain boundaries but can precipitate out on low angle and CSL-related grain boundaries to a limited degree. Pd is capable of precipitating out on all types of grain boundaries but most prominently on random, high angle grain boundaries. Pd-U and Pd-Ag precipitates were found on CSL-related as well as random high angle grain boundaries but not on low angle grain boundaries. In contrast, precipitates containing only Ag were found only on random, high angle grain boundaries but not on either low angle or CSL-related grain boundaries.

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

    DOE PAGES

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

    2016-02-26

    The relationship between grain boundary character and fission product migration is identified as an important knowledge gap in order to advance the understanding of fission product release from TRISO fuel particles. Precession electron diffraction (PED), a TEM-based technique, was used in this study to quickly and efficiently provide the crystallographic information needed to identify grain boundary misorientation, grain boundary type (low or high angle) and whether the boundary is coincident site lattice (CSL) – related, in irradiated SiC. Analysis of PED data showed the grain structure of the SiC layer in an irradiated TRISO fuel particle from the AGR-1 experimentmore » to be composed mainly of twin boundaries with a small fraction of low angle grain boundaries (<10%). In general, fission products favor precipitation on random, high angle grain boundaries but can precipitate out on low angle and CSL-related grain boundaries to a limited degree. Pd is capable of precipitating out on all types of grain boundaries but most prominently on random, high angle grain boundaries. Pd-U and Pd-Ag precipitates were found on CSL-related as well as random high angle grain boundaries but not on low angle grain boundaries. In contrast, precipitates containing only Ag were found only on random, high angle grain boundaries but not on either low angle or CSL-related grain boundaries.« less

  3. Direct observation of individual dislocation interaction processes with grain boundaries

    PubMed Central

    Kondo, Shun; Mitsuma, Tasuku; Shibata, Naoya; Ikuhara, Yuichi

    2016-01-01

    In deformation processes, the presence of grain boundaries has a crucial influence on dislocation behavior; these boundaries drastically change the mechanical properties of polycrystalline materials. It has been considered that grain boundaries act as effective barriers for dislocation glide, but the origin of this barrier-like behavior has been a matter of conjecture for many years. We directly observe how the motion of individual dislocations is impeded at well-defined high-angle and low-angle grain boundaries in SrTiO3, via in situ nanoindentation experiments inside a transmission electron microscope. Our in situ observations show that both the high-angle and low-angle grain boundaries impede dislocation glide across them and that the impediment of dislocation glide does not simply originate from the geometric effects; it arises as a result of the local structural stabilization effects at grain boundary cores as well, especially for low-angle grain boundaries. The present findings indicate that simultaneous consideration of both the geometric effects and the stabilization effects is necessary to quantitatively understand the dislocation impediment processes at grain boundaries. PMID:27847862

  4. Grain Boundary Specific Segregation in Nanocrystalline Fe(Cr).

    PubMed

    Zhou, Xuyang; Yu, Xiao-Xiang; Kaub, Tyler; Martens, Richard L; Thompson, Gregory B

    2016-10-06

    A cross-correlative precession electron diffraction - atom probe tomography investigation of Cr segregation in a Fe(Cr) nanocrystalline alloy was undertaken. Solute segregation was found to be dependent on grain boundary type. The results of which were compared to a hybrid Molecular Dynamics and Monte Carlo simulation that predicted the segregation for special character, low angle, and high angle grain boundaries, as well as the angle of inclination of the grain boundary. It was found that the highest segregation concentration was for the high angle grain boundaries and is explained in terms of clustering driven by the onset of phase separation. For special character boundaries, the highest Gibbsain interfacial excess was predicted at the incoherent ∑3 followed by ∑9 and ∑11 boundaries with negligible segregation to the twin and ∑5 boundaries. In addition, the low angle grain boundaries predicted negligible segregation. All of these trends matched well with the experiment. This solute-boundary segregation dependency for the special character grain boundaries is explained in terms of excess volume and the energetic distribution of the solute in the boundary.

  5. Grain Boundary Specific Segregation in Nanocrystalline Fe(Cr)

    PubMed Central

    Zhou, Xuyang; Yu, Xiao-xiang; Kaub, Tyler; Martens, Richard L.; Thompson, Gregory B.

    2016-01-01

    A cross-correlative precession electron diffraction – atom probe tomography investigation of Cr segregation in a Fe(Cr) nanocrystalline alloy was undertaken. Solute segregation was found to be dependent on grain boundary type. The results of which were compared to a hybrid Molecular Dynamics and Monte Carlo simulation that predicted the segregation for special character, low angle, and high angle grain boundaries, as well as the angle of inclination of the grain boundary. It was found that the highest segregation concentration was for the high angle grain boundaries and is explained in terms of clustering driven by the onset of phase separation. For special character boundaries, the highest Gibbsain interfacial excess was predicted at the incoherent ∑3 followed by ∑9 and ∑11 boundaries with negligible segregation to the twin and ∑5 boundaries. In addition, the low angle grain boundaries predicted negligible segregation. All of these trends matched well with the experiment. This solute-boundary segregation dependency for the special character grain boundaries is explained in terms of excess volume and the energetic distribution of the solute in the boundary. PMID:27708360

  6. 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.

  7. 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.

  8. Subtleties in ADF imaging and spatially resolved EELS: A case study of low-angle twist boundaries in SrTiO3.

    PubMed

    Fitting, L; Thiel, S; Schmehl, A; Mannhart, J; Muller, D A

    2006-01-01

    A screw dislocation network at the low-angle SrTiO3/Nb:SrTiO3 twist grain boundary has been analyzed by annular dark field (ADF) imaging and spatially resolved electron energy loss spectroscopy (EELS) in a scanning transmission electron microscope (STEM). The cores of one set of dislocations running parallel to the beam direction appear dark in the ADF STEM images. EELS on the dislocation core reveals a reduced Sr/Ti ratio compared to the bulk suggesting Sr-deficient cores. The second set of dislocations, orthogonal to the latter, is imaged by its strain field using low-angle annular dark field (LAADF) imaging. Multislice image simulations suggest channeling of the electron probe on the atomic columns for small tilts, theta < 1 degree, where the Sr columns act as beam guides. Only for larger tilts is the channeling effect strongly reduced and the fringe contrast approaches the value predicted by a purely incoherent imaging model. Ti-L(2,3) EELS across the dislocation core shows an asymmetry between the EELS and the ADF signal which cannot be explained by the geometry or beam broadening. This asymmetry might be explained by an effective nonlocal potential representing inelastic scattering in EELS.

  9. Helium impurity transport on grain boundaries: Enhanced or inhibited?

    NASA Astrophysics Data System (ADS)

    Hammond, Karl D.; Hu, Lin; Maroudas, Dimitrios; Wirth, Brian D.

    2015-06-01

    We present atomistic simulations that show that transport of helium is inhibited on grain boundaries in tungsten. This finding is contrary to self-diffusion, or diffusion of substitutional impurities in metals, for which transport is generally enhanced along grain boundaries, but is similar to the behavior observed for hydrogen in past studies on low-angle grain boundaries, for which transport also occurs via interstitial diffusion. In the case of helium transport in tungsten, diffusion is biased toward grain boundaries, but once a helium atom or group of atoms is on a grain boundary,diffusion is impeded rather than enhanced. The reduced rate of diffusion on grain boundaries produces a higher concentration of helium in the grain boundary regions. The effect arises from the relative insolubility of helium inmost materials combined with the size mismatch between helium and tungsten, which results in an interstitial diffusion mechanism rather than diffusion that relies on the presence of self-vacancies. In light of this, it is important to note that grain boundaries will not facilitate transport of helium in tungsten and other metals, but in fact that helium is immobilized on grain boundaries.

  10. 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

  11. 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%.

  12. Grain Boundary Energies in Copper.

    NASA Astrophysics Data System (ADS)

    Omar, Ramli

    Available from UMI in association with The British Library. Requires signed TDF. The dependence of grain boundary energy on boundary orientation was studied in copper annealed at 1000 ^circC. Grain boundary orientations and the disorientations across the boundaries were measured. A rotation matrix notation is used to interpret selected area electron channelling patterns observed in a scanning electron microscope. The Herring and Shewmon torque terms were investigated using wire specimens having a "bamboo" structure. The Herring torque terms were determined using the Hess relation. The (110) section of the Sigma 11 gamma-plot (i.e. the variation of grain boundary energy with boundary orientation) was evaluated. In this plot, minima in energies were found at the (311) and (332) mirror planes. Sigma 3 and Sigma9 boundaries were investigated in sheet specimens. The (110) and (111) sections of the Sigma3 gamma -plot were evaluated. In addition to the sharp cusps occurring at the Sigma3 {111} planes, the further shallower cusps occur at the incoherent Sigma 3 boundaries with the interfacial planes approximately parallel to {322} in one crystal and {11.44} in the other crystal. Flat and curved Sigma9 boundaries were investigated. The break up of Sigma9 boundaries into two Sigma3 boundaries and the relation between the Sigma3 and Sigma 9 gamma-plots was also examined. The (110) section of the Sigma9 gamma-plot was constructed.

  13. Grain-boundary plane crystallography and energy in austenitic steel

    SciTech Connect

    Caul, M.; Randle, V.; Fiedler, J.

    1996-10-01

    The presence of grain boundaries in polycrystalline materials affects the materials properties and performance. Recently it has been realized that boundaries can be manipulated to give better properties, and the design and control of grain boundaries is now an area of strong research interest in the search for high performance engineering materials. Grain boundaries can be classified using the Coincident Site Lattice Model (CSL), which defines the periodicity, i.e., the degree of fit between the two lattices which constitute the boundary. Using this model it is possible to divide boundaries into categories: low angle (up to 15{degree} misorientation), CSL and random i.e., high angle non-CSL. Some CSL boundaries have been shown to have special properties: an example from recent research in the same program as that currently reported has shown that twin boundaries ({Sigma} = 3 in CSL notation) in High Nitrogen Austenitic Stainless Steels do not favor the formation of Cr{sub 2}N precipitates. The research presented here examines grain boundary inclinations of surface grains in austenitic steel specimens which have been isothermally aged at higher 700 C or 800 C. Grain boundary plane crystallography has also been obtained for the 800 C aged sample.

  14. Mechanical properties and failure behavior of phosphorene with grain boundaries

    NASA Astrophysics Data System (ADS)

    Sorkin, V.; Zhang, Y. W.

    2017-02-01

    Using the density-functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the high-angle tilt boundaries with a higher density of (5∣7) defect pairs (oriented along the armchair direction) are stronger than the low-angle tilt boundaries with a lower defect density, and similarly the high-angle boundaries with a higher density of (4∣8) defect pairs (oriented along the zigzag direction) are stronger than the low-angle boundaries with a lower defect density. The failure is due to the rupture of the most pre-strained bonds in the heptagons of the (5∣7) defect pair or octagons of the (4∣8) pairs. The high-angle grain boundaries are better at accommodating the pre-strained bonds in heptagon and octagon defects, leading to a higher failure stress and strain. The results cannot be described by a Griffith-type fracture mechanics criterion, since this does not take into account the bond pre-stretching. Interestingly, these anomalous mechanical and failure characteristics of tilt grain boundaries in phosphorene are also shared by graphene and hexagonal boron nitride, signifying that they may be universal for 2D materials. The findings revealed here may be useful in tuning the mechanical properties of phosphorene via defect engineering for specific applications.

  15. Atomistic simulations of grain boundary migration in copper

    NASA Astrophysics Data System (ADS)

    Schönfelder, B.; Gottstein, G.; Shvindlerman, L. S.

    2006-06-01

    While the motion of twist boundaries can be readily studied by atomistic simulations with molecular dynamics (MD) under the action of an elastic driving force, the approach fails for tilt boundaries. This is due to the interaction of the elastic stress with the grain boundary (GB) structure, which causes plastic strain by GB sliding. A novel concept, the orientation correlated driving force, is introduced to circumvent this problem. It is shown that this concept can be successfully applied to the study of the migration of tilt boundaries. The migration behavior of several twist and tilt GBs was investigated. The transition from low-to high-angle boundaries can be captured, and a structural transition of tilt boundaries was found at high temperatures, which also affected the migration behavior. The results compare well with experimental results of the motion high-angle boundaries, but for low-angle boundaries, the agreement is poor.

  16. 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.

  17. Influence of grain boundary character on point defect formation energies in BCC Fe

    SciTech Connect

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

    2012-03-01

    The objective of this research is to understand how grain boundary character influences formation of vacancies and interstitials to grain boundaries in BCC Fe. In this study, molecular statics simulations were used to obtain a large number of minimum energy grain boundary structures in the <100> and <110> symmetric tilt grain boundary system. Then, simulations were used to calculate the formation energies associated with vacancies and self-interstitial atoms at atomic positions within 20 Angstroms of the boundary. As a first analysis, the vacancy formation energies are examined here. The simulation results show how the vacancy formation energies are influenced by grain boundary structure. Low angle boundaries are found to be an effective sink for vacancies along planes adjacent to grain boundary dislocations, while high angle low sigma grain boundaries are less effective sinks for vacancies. The grain boundary sink strength is postulated to depend upon the minimum vacancy formation energy and the influence of grain boundary character on this is shown. Interestingly, low sigma boundaries in the <100> symmetric tilt grain boundary system have higher minimum vacancy formation energies, while this quantity does not seem to be influenced by misorientation angle or grain boundary energy. The significance of this research is that atomistic simulations of this kind may ultimately help inform damage evolution via grain boundaries in multiscale models for irradiated materials as well as its implications for grain boundary engineering.

  18. The evolution of the grain boundary ensemble of polycrystalline nickel under creep at elevated temperatures

    NASA Astrophysics Data System (ADS)

    Naydenkin, E. V.; Ivanov, K. V.

    2013-03-01

    The evolution of the grain boundary ensemble of polycrystalline nickel under creep at 823 K (~0.5 Тm) has been investigated by the electron backscattered diffraction technique. At low strains, delamination of twin grain boundaries Σ3 is found to take place, giving rise to coincidence site lattice grain boundaries Σ9 and Σ27. Low-angle misorientations in the material are shown to increase considerably with increase in the degree of strain, which causes a decrease in the fraction of the coincidence site lattice grain boundaries due to interaction with lattice dislocations.

  19. 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.

  20. 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

    2016-05-27

    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.

  1. 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

  2. Grain boundary loops in graphene

    NASA Astrophysics Data System (ADS)

    Cockayne, Eric; Rutter, Gregory M.; Guisinger, Nathan P.; Crain, Jason N.; First, Phillip N.; Stroscio, Joseph A.

    2011-05-01

    Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties. Here we present a class of topological defects in graphene composed of a rotating sequence of dislocations that close on themselves, forming grain boundary loops that either conserve the number of atoms in the hexagonal lattice or accommodate vacancy or interstitial reconstruction, while leaving no unsatisfied bonds. One grain boundary loop is observed as a “flower” pattern in scanning tunneling microscopy studies of epitaxial graphene grown on SiC(0001). We show that the flower defect has the lowest energy per dislocation core of any known topological defect in graphene, providing a natural explanation for its growth via the coalescence of mobile dislocations.

  3. Electrons and grain boundary energies in metals

    SciTech Connect

    Ferrante, J.; Smith, J.R.; Balluffi, R.W.; Brokman, A.

    1985-03-01

    It was found that differences between electron density profiles in grain boundaries and those in the crystal yield relatively large electronic contributions to grain boundary energies. These electronic effects can be combined self-consistently with pair-wise interactions in a practical method for computing grain boundary structures and energies.

  4. Correlated grain-boundary distributions in two-dimensional networks.

    PubMed

    Mason, Jeremy K; Schuh, Christopher A

    2007-07-01

    In polycrystals, there are spatial correlations in grain-boundary species, even in the absence of correlations in the grain orientations, due to the need for crystallographic consistency among misorientations. Although this consistency requirement substantially influences the connectivity of grain-boundary networks, the nature of the resulting correlations are generally only appreciated in an empirical sense. Here a rigorous treatment of this problem is presented for a model two-dimensional polycrystal with uncorrelated grain orientations or, equivalently, a cross section through a three-dimensional polycrystal in which each grain shares a common crystallographic direction normal to the plane of the network. The distribution of misorientations theta, boundary inclinations phi and the joint distribution of misorientations about a triple junction are derived for arbitrary crystal symmetry and orientation distribution functions of the grains. From these, general analytical solutions for the fraction of low-angle boundaries and the triple-junction distributions within the same subset of systems are found. The results agree with existing analysis of a few specific cases in the literature but present a significant generalization.

  5. 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.

  6. Mechanism for diffusion induced grain boundary migration

    SciTech Connect

    Balluffi, R.W.; Cahn, J.W.

    1980-08-01

    Grain boundaries are found to migrate under certain conditions when solute atoms are diffused along them. This phenomenon, termed diffusion induced grain boundary migration (DIGM), has now been found in six systems. The observed phenomenon and empirical data are used to discard certain concepts for the driving force and the mechanism. A mechanism is proposed in which differences in the diffusion coefficients of the diffusing species along the grain boundary cause a self-sustaining climb of grain boundary dislocations and motion of their associated grain boundary steps.

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

    SciTech Connect

    Taylor, Seth Thomas

    2002-01-01

    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.

  8. Positron trapping at grain boundaries

    SciTech Connect

    Dupasquier, A. ); Romero, R.; Somoza, A. )

    1993-10-01

    The standard positron trapping model has often been applied, as a simple approximation, to the interpretation of positron lifetime spectra in situations of diffusion-controlled trapping. This paper shows that this approximation is not sufficiently accurate, and presents a model based on the correct solution of the diffusion equation, in the version appropriate for studying positron trapping at grain boundaries. The model is used for the analysis of new experimental data on positron lifetime spectra in a fine-grained Al-Ca-Zn alloy. Previous results on similar systems are also discussed and reinterpreted. The analysis yields effective diffusion coefficients not far from the values known for the base metals of the alloys.

  9. SILICON CARBIDE GRAIN BOUNDARY DISTRIBUTIONS, IRRADIATION CONDITIONS, AND SILVER RETENTION IN IRRADIATED AGR-1 TRISO FUEL PARTICLES

    SciTech Connect

    Lillo, T. M.; Rooyen, I. J.; Aguiar, J. A.

    2016-11-01

    Precession electron diffraction in the transmission electron microscope was used to map grain orientation and ultimately determine grain boundary misorientation angle distributions, relative fractions of grain boundary types (random high angle, low angle or coincident site lattice (CSL)-related boundaries) and the distributions of CSL-related grain boundaries in the SiC layer of irradiated TRISO-coated fuel particles. Two particles from the AGR-1 experiment exhibiting high Ag-110m retention (>80%) were compared to a particle exhibiting low Ag-110m retention (<19%). Irradiated particles with high Ag-110m retention exhibited a lower fraction of random, high angle grain boundaries compared to the low Ag-110m retention particle. An inverse relationship between the random, high angle grain boundary fraction and Ag-110m retention is found and is consistent with grain boundary percolation theory. Also, comparison of the grain boundary distributions with previously reported unirradiated grain boundary distributions, based on SEM-based EBSD for similarly fabricated particles, showed only small differences, i.e. a greater low angle grain boundary fraction in unirradiated SiC. It was, thus, concluded that SiC layers with grain boundary distributions susceptible to Ag-110m release were present prior to irradiation. Finally, irradiation parameters were found to have little effect on the association of fission product precipitates with specific grain boundary types.

  10. 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.

  11. 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.

  12. Grain boundary resistance to fatigue crack growth

    NASA Technical Reports Server (NTRS)

    Chen, QI; Liu, H. W.

    1993-01-01

    Results of an experimental study tracing the grain boundary effect on the fatigue crack growth rate are reported. Direct experimental evidence for the grain boundary blockage mechanism is presented. The orientation difference between two neighboring grains directly contributed to the extent of crack growth retardation.

  13. A Toolbox for Geometric Grain Boundary Characterization

    NASA Astrophysics Data System (ADS)

    Glowinski, Krzysztof; Morawiec, Adam

    Properties of polycrystalline materials are affected by grain boundary networks. The most basic aspect of boundary analysis is boundary geometry. This paper describes a package of computer programs for geometric boundary characterization based on macroscopic boundary parameters. The program allows for determination whether a boundary can be classified as near-tilt, -twist, -symmetric et cetera. Since calculations on experimental, i.e., error affected data are assumed, the program also provides distances to the nearest geometrically characteristic boundaries. The software has a number of other functions helpful in grain boundary analysis. One of them is the determination of planes of all characteristic boundaries for a given misorientation. The resulting diagrams of geometrically characteristic boundaries can be linked to experimentally determined grain boundary distributions. In computations, all symmetrically equivalent representations of boundaries are taken into account. Cubic and hexagonal holohedral crystal symmetries are allowed.

  14. 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.

  15. 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.

  16. 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.

  17. Grain boundary wetness of partially molten dunite

    NASA Astrophysics Data System (ADS)

    Mu, S.; Faul, U.

    2013-12-01

    The grain scale melt distribution plays a key role for physical properties of partially molten regions in Earth's upper mantle, but our current understanding of the distribution of basaltic melt at the grain scale is still incomplete. A recent experimental study shows that wetted two-grain boundaries are a common feature of partially molten dunite at small melt fractions (Garapic et al., G3, 2013). In early ideal models which assume isotropic surface energy, the grain scale melt distribution is uniquely determined by knowing the melt fraction and the dihedral angle between two crystalline grains and the melt (von Bargen and Waff, JGR, 1986). Olivine is anisotropic in surface energy, hence the grain scale melt distribution at given melt fraction cannot be characterized by the dihedral angle alone. The grain boundary wetness, which is defined as the ratio of solid-liquid boundary area over the total interfacial area (Takei, JGR, 1998), is a more objective measure of the grain scale melt distribution. The aim of this study is to quantify the relationship between grain size, melt fraction, temperature and grain boundary wetness of partially molten dunite under dry conditions. We annealed olivine-basalt aggregates with melt fractions from 0.03% to 6% at a range of temperatures and 1 GPa in a piston cylinder for 1 to 336 hours, with resulting mean grain sizes of 10 to 60 μm. The samples were sectioned, polished and imaged at high resolution by using a field emission SEM. Each image had a size of 2048 x 1536 pixels with a resolution of 0.014 to 0.029 μm/pixel, depending on magnification. For each sample, depending on grain sizes, we made mosaics of 3 x 3 or 6 x 6 overlapping images. Measurements of melt fraction, grain boundary wetness and grain size were carried out on these high resolution mosaics by using ImageJ software. Analyses of mosaics show that grain boundary wetness increases with increasing melt fraction at constant grain size to values well above those

  18. Electronic properties of silicon grain boundaries

    SciTech Connect

    Pike, G.E.; Seager, C.H.

    1980-01-01

    Polycrystalline silicon is a clean and relatively simple prototype of electronic ceramics. The theory of the electrostatic barriers which form at silicon grain boundaries will be discussed. The use of experimental conductance and capacitance measurements to obtain the barrier height and energy density of grain boundary states will be illustrated.

  19. 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.

  20. Aging embrittlement and grain boundary

    NASA Astrophysics Data System (ADS)

    Thauvin, G.; Lorang, G.; Leymonie, C.

    1992-08-01

    “Clean” 3.5NiCrMoV steels with limited contents in trace elements (P, Sn, As, Sb) are commonly provided for manufacturing big rotor shafts. The possible increase in temperature in future steam turbines has promoted the development of “superclean” steels characterized by an extra drastic decrease of manganese and silicon contents. Their higher cost in comparison to “clean” steels leads to concern above which temperature they must be considered as mandatory for resisting aging embrittlement in operation. 3.5NiCrMoV “clean” steel samples (Mn = 0.30 pct; Si = 0.10 pct) were aged at 300 °C, 350 °C, and 400 °C for 10,000 hours up to 30,000 hours. No embrittlement results from aging at 300 °C and 350 °C, but holding at 400 °C is highly detrimental. Auger spectroscopy confirms that, when aging at 400 °C, phosphorus is the main embrittling trace element. It is suggested that grain boundary embrittlement is associated with the building of a layer that contains, on the one hand, Ni and P and, on the other hand, Mo and Cr.

  1. Grain boundary phase equilibrium in metallic systems

    SciTech Connect

    Deymier, P.A.

    1991-04-01

    Progresses in the structural and chemical characterization of grain boundaries in metals are reported. We have developed a solid state method for fabrication of a variety of important grain boundaries. This method is based on a sequence of heavy deformation of single crystals followed by controlled recrystallization. The structure of complex grain boundaries such as the quasiperiodic 45{degree}(100) twist in pure aluminum or the periodic {Sigma}5(310) in aluminum-5%Mg alloy has been elucidated. We have found the structural unit (SU) model to be very powerful for the description of quasiperiodic interfaces. The applicability of the SU model to heterophase interfaces is verified for Si-Al interfaces. Further advances have been achieved in the understanding of the driving forces for grain boundary segregation including elastic and electronic effects. Chemical effects on grain boundary core structure are observed in the case of Al-Mg alloys and Sr doped Si.

  2. Electrically inactive poly-silicon grain boundaries

    SciTech Connect

    Chen, S.P.; Kress, J.D.; Voter, A.F.; Albers, R.C.

    1996-05-01

    Structures, energies, and electronic properties of symmetric [001] tilt grain boundaries in Si have been studied using Stillinger-Weber and Tersoff classical potentials, and semi-empirical (tight-binding) electronic structure methods. The calculated lowest energy (310) grain boundary structure and electronic properties are consistent with previous TEM measurement and calculations. For the controversial (710) grain boundaries, the tight-binding calculations do not show any electronic energy levels in the band gap. This indicates that with every atom fully fourfold coordinated, the (710) grain boundary should be electrically inactive. Some high-energy metastable grain boundaries were found to be electrically active by the presence of the levels introduced in the band gap. Also, the vacancy concentration at the (310) GB was found to be enhanced by many orders of magnitude relative to bulk. The dangling bond states of the vacancies should be electrically active.

  3. 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.

  4. 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.

  5. 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.

  6. Cavity growth on a sliding grain boundary

    SciTech Connect

    I-Wei Chen

    1983-11-01

    Cavity growth on a sliding grain boundary to which a normal stress is applied is found to be faster than that on a stationary grain boundary. The morphology of the cavity contains an asymmetric crack-like tip which prompts surface diffusion locally when the sliding is dominant, and the growth rate becomes proportional to the third power of the normal stress independent of the sliding rate. Since the sliding rates of all grain boundaries are statistically comparable, only the normal stress dependence remains important. The conditions which favor the present mechanism are examined and shown to be in good agreement with the experimental evidence in creep cavitation.

  7. 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.

  8. 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.

  9. Turbulent boundary layers along straight and curved long thin circular cylinders at low angles-of-incidence

    NASA Astrophysics Data System (ADS)

    Jordan, Stephen A.

    2016-05-01

    Long thin circular cylinders commonly serve as towed sonar tracking devices, where the radius-of-curvature along the longitudinal axis is quite low [ρr = O(10-4)]. Because no understanding presently exists about the direct impact of longitudinal curvature on the turbulent statistics, the long cylinder is simply viewed as a chain of straight segments at various (increasing then decreasing) small inclinations to the freestream direction. Realistically, even our statistical evidence along straight thin cylinders at low incidence angles is inadequate to build solid evidence towards forming reliable empirical models. In the present study, we address these shortcomings by executing Large-Eddy Simulations (LESs) of straight and longitudinally curved thin cylinders at low to moderate turbulent radius-based Reynolds numbers (500 ≤ Rea ≤ 3500) and small angles-of-incidence (α = 0° → 9°). Coupled with the previous experimental measurements and numerical results, the new expanded database (311 ≤ Rea ≤ 56 500) delivered sufficient means to propose power-law expressions for the longitudinal evolution of the skin friction, normal drag, and turbulent boundary layer (TBL) length scales. Surprisingly, the LES computations of the curved cylinders at analogous geometric and kinematic conditions as the straight cylinder showed similar character in terms of the longitudinal skin friction. Beyond incidence 1°-3° (upper end corresponds to the highest simulated Rea), the skin friction was directly proportional to the yaw angle and monotonically shifted downward with higher Rea. Conversely, the flow structure, normal drag, TBL length scales, Reynolds stresses, and the separation state of the transverse shear layers towards regular vortex shedding for the curved cylinder were highly dissimilar than the straight one at equivalent incidence angles.

  10. Volume dependence of computed grain boundary energy

    SciTech Connect

    Bristowe, P.D.; Brokman, A.

    1980-08-01

    Over the past five years there have been numerous studies of grain boundary structure using the method of computer molecular statics which assume pairwise central potentials for the interatomic interaction. Emphasis is usually placed on relative grain boundary energies but these may be inaccurate due to various, but related, approximations and constraints implicity imposed on the calculation-namely central forces, finite model size, fixed border conditions and volume dependent contributions to the energy of the system. It is the purpose of this work to clarify how these particular properties of the model can affect the computed grain boundary energy and demonstrate instances in which the quoted energy has strictly been inaccurate. The implication of these results, especially on how they affect the method of relaxation and the resulting grain boundary structure is discussed.

  11. Connectivity in Random Grain Boundary Networks

    SciTech Connect

    Kumar, M; Schuh, C A; King, W E

    2002-10-22

    Mechanical properties of FCC metals and alloys can be improved by exercising control over the population of grain boundary types in the microstructure. The existing studies also suggest that such properties tend to have percolative mechanisms that depend on the topology of the grain boundary network. With the emergence of SEM-based automated electron backscatter diffraction (EBSD), statistically significant datasets of interface crystallography can be analyzed in a routine manner, giving new insight into the topology and percolative properties of grain boundary networks. In this work, we review advanced analysis techniques for EBSD datasets to quantify microstructures in terms of grain boundary character and triple junction distributions, as well as detailed percolation-theory based cluster analysis.

  12. Migration and nucleation of helium atoms at (110) twist grain boundaries in tungsten

    NASA Astrophysics Data System (ADS)

    Feng, Ya-Xin; Shang, Jia-Xiang; Lu, Guang-Hong

    2017-04-01

    The migration and nucleation of He atoms at three typical (110) twist grain boundaries (TGBs): the low-angle grain boundary (LAGB), the ordinary high-angle grain boundary (HAGB) and the Σ 3 TGB in W are investigated using molecular dynamics simulations. The presence of TGBs can absorb He atoms from bulk and impede the growth of He bubbles. Moreover, different grain boundary (GB) structures behave differently when interacting with He atoms. The LAGB can control the He distribution on the GB plane through its screw dislocation network, suggesting a promising approach for design of radiation tolerant materials. The ordinary HAGB presents a strong trap effect due to its disordered GB structure, which may induce a large He retention at the GB and embrittlement. The Σ 3 TGB can provide a diffusion path for He atoms, although the diffusion rate is not as fast as it in bulk.

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

    PubMed

    Lusk, Mark T; Beale, Paul D

    2004-02-01

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

  14. Elastically mediated interactions between grain boundaries and precipitates in two-phase coherent solids

    NASA Astrophysics Data System (ADS)

    Xu, Ye-Chuan; Geslin, Pierre-Antoine; Karma, Alain

    2016-10-01

    We investigate analytically and numerically the interaction between grain boundaries and second phase precipitates in two-phase coherent solids in the presence of misfit strain. Our numerical study uses amplitude equations that describe the interaction of composition and stress [R. Spatschek and A. Karma, Phys. Rev. B 81, 214201 (2010), 10.1103/PhysRevB.81.214201] and free-energies corresponding to two-dimensional hexagonal and three-dimensional BCC crystal structures that exhibit isotropic and anisotropic elastic properties, respectively. We consider two experimentally motivated geometries where (i) a lamellar precipitate nucleates along a planar grain boundary that is centered inside the precipitate, and (ii) a circular precipitate nucleates inside a grain at a finite distance to an initially planar grain boundary. For the first geometry, we find that the grain boundary becomes morphologically unstable due to the combination of long-range elastic interaction between the grain boundary and compositional domain boundaries, and shear-coupled grain boundary motion. We characterize this instability analytically by extending the linear stability analysis carried out recently [P.-A. Geslin, Y.-C. Xu, and A. Karma, Phys. Rev. Lett. 114, 105501 (2015), 10.1103/PhysRevLett.114.105501] to the more general case of elastic anisotropy. The analysis predicts that elastic anisotropy hinders but does not suppress the instability. Simulations also reveal that, in a well-developed nonlinear regime, this instability can lead to the break-up of low-angle grain boundaries when the misfit strain exceeds a threshold that depends on the grain boundary misorientation. For the second geometry, simulations show that the elastic interaction between an initially planar grain boundary and an adjacent circular precipitate causes the precipitate to migrate to and anchor at the grain boundary.

  15. Grain boundary character distribution in nanocrystalline metals produced by different processing routes

    DOE PAGES

    Bober, David B.; Kumar, Mukal; Rupert, Timothy J.; ...

    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

  16. 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.

  17. Grain boundary induced perturbations in electrical ceramics

    SciTech Connect

    Baptista, J.L.; Mantas, P.Q.; Frade, J.R.

    1996-12-31

    The electrical properties of grain boundary controlled ceramics are dependent on the microstructures. However, it is also known that the varistor properties of ZnO ceramics develop during cooling in a region where there is no observable change in microstructure. The properties of ZnO varistors are influenced by changes in defect chemistry occurring during cooling. Excessive defects must migrate to the grain boundaries during cooling, to be annihilated there. However, mass transport tends to vanish with decreasing temperatures, and it is tempting to think that defect equilibrium only prevails near grain boundaries. Non-equilibrium conditions developed by adjusting the combined effects of cooling schedule and grain size were used to predict the temperature range of barrier formation and the values of barrier height. It is conceivable that this information can be taken advantage of, in order to improve the electrical properties of ceramic materials, and to attain new properties.

  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. 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.

  20. 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.

  1. Atomic-Scale Quantification of Grain Boundary Segregation in Nanocrystalline Material

    NASA Astrophysics Data System (ADS)

    Herbig, M.; Raabe, D.; Li, Y. J.; Choi, P.; Zaefferer, S.; Goto, S.

    2014-03-01

    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.

  2. An analysis of grain boundary sliding and grain boundary cavitation in discontinuously reinforced composites

    SciTech Connect

    Biner, S.B.

    1996-05-01

    In this study, the creep cavitation and rupture characteristics of polycrystalline matrix material and discontinuously reinforced composites are investigated including grain boundary sliding behavior, reinforcement aspect ratio and interfacial behavior between the reinforcement and surrounding matrix grains. Free sliding of the grain boundaries, a continuous nucleation of the grain boundary cavities, their diffusional growth and coalescence to form grain boundary facet cracks are fully accounted for in the analyses. The results indicate that, with sliding grain boundaries, the stress enhancement factor for the composites is much higher than the one observed for the matrix material and its value increases with increasing reinforcement aspect ratio, reduction in the matrix grain size and sliding interfacial behavior between the reinforcement and the matrix. For the composites, the influence of grain boundary sliding on the creep life is reduced by the stress concentration effect that is seen at the end of the reinforcements. In contrast with the behavior of polycrystalline matrix material in composites after the formation of the first facet crack, resulting from the coalescence of the cavities, a significant time is required for the formation of the other grain boundary facet cracks across the ligament to cause final rupture. The results also show that experimentally observed higher creep exponents or stress dependent creep exponent values in discontinuously reinforced composites can occur as a result of creep damage evolution behavior.

  3. Grain boundary segregation of Ni in W

    SciTech Connect

    Nieh, T.G.

    1984-11-01

    The compatibility between Ni and W is an important consideration in a number of structural applications involving tungsten alloys. Here, results of an experimental study using Auger electron spectroscopy are presented which provide direct evidence of grain boundary segregation of Ni in W. It is also demonstrated that the segregation of nickel results in a severe embrittlement of tungsten filaments. Also, the activation energy for grain boundary diffusion of Ni in W has been calculated to be 358 kJ/mol, almost identical to the activation energy for recrystallization of dilute W-Ni alloys. This suggests that grain boundary diffusion of Ni may govern the recrystallization processes in dilute W-Ni alloys. 11 references.

  4. Grain boundary engineering of highly deformable ceramics

    SciTech Connect

    Mecartney, M.L.

    2000-07-01

    Highly deformable ceramics can be created with the addition of intergranular silicate phases. These amorphous intergranular phases can assist in superplastic deformation by relieving stress concentrations and minimizing grain growth if the appropriate intergranular compositions are selected. Examples from 3Y-TZP and 8Y-CSZ ceramics are discussed. The grain boundary chemistry is analyzed by high resolution analytical TEM is found to have a strong influence on the cohesion of the grains both at high temperature and at room temperature. Intergranular phases with a high ionic character and containing large ions with a relatively weak bond strength appear to cause premature failure. In contrast, intergranular phases with a high degree of covalent character and similar or smaller ions than the ceramic and a high ionic bond strength are the best for grain boundary adhesion and prevention of both cavitation at high temperatures and intergranular fracture at room temperature.

  5. An Optical Study of Ice Grain Boundaries

    NASA Astrophysics Data System (ADS)

    Thomson, Erik S.

    The equilibrium phase geometry and evolution of polycrystals underlies the nature of materials. In particular, grain boundaries dominate the total interfacial area within polycrystalline materials. Our experimental studies are motivated by the importance of the structure, evolution, and thermodynamic behavior of grain boundaries near bulk melting temperatures. Ice is singled out as a material of interest due to its geophysical importance and its advantageous optical properties. An experimental apparatus and light reflection technique is designed to measure grain boundary melting in ice bicrystals, in thermodynamic equilibrium The technique allows continuous monitoring of reflected light intensity from the grain boundary as the temperature and solutal composition are systematically varied. For each sample the individual crystal orientations are also measured. The type and concentration of impurity in the liquid is controlled and the temperature is continuously recorded and controlled over a range near the melting point. An optical model of the interface is developed in order to convert experimental reflection data into a physical measurement of the liquidity of the grain boundary. Solutions are found for reflection and transmission amplitude coefficients for waves propagating from an arbitrarily oriented uniaxial anisotropic material into an isotropic material. This general model is used to determine solutions for three layer, ice/water/ice, systems with crystals of arbitrary orientation, and is broadly applicable to layered materials. Experimental results show thicker grain boundary liquid layers than expected from classical colligative effects. A physically realistic model of intermolecular interactions succeeds in bounding the measurements. These measurements may have important implications for understanding a wide range of effects in polycrystalline materials. Likewise, the experimental techniques and optical theory may be applied to other systems of broad

  6. The effect of grain boundary misorientation on the intergranular M 23C 6 carbide precipitation in thermally treated Alloy 690

    NASA Astrophysics Data System (ADS)

    Lim, Yun Soo; Kim, Joung Soo; Kim, Hong Pyo; Cho, Hai Dong

    2004-10-01

    The precipitation characteristics of chromium carbides on various types of grain boundaries in Alloy 690 thermally treated at 720 °C for 10 h were studied through transmission electron microscopy. Precipitation of the intergranular chromium carbides, identified as Cr-rich M 23C 6, was retarded on the low angle grain boundaries, compared to that on the random high angle grain boundaries on which coarse and discrete ones were found. They were rarely found on the coherent twin boundaries, however, needle-like ones were evolved on the incoherent twin and twin related Σ9 boundaries. Precipitation of the chromium carbides was also suppressed on the nearly exact coincidence site lattice boundaries such as Σ11 and Σ15, for which the Brandon criterion was fulfilled. The results of the intergranular M 23C 6 carbide precipitation were explained in terms of the influence of the grain boundary energy.

  7. 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

  8. Wetting Effects at a Grain Boundary

    NASA Astrophysics Data System (ADS)

    Abraham, D. B.; Mustonen, Ville; Wood, A. J.

    2004-08-01

    We consider a tier of weakened bonds along the center line of a two-dimensional Ising ferromagnet strip as a model of a grain boundary. When an interface traverses such a strip at an angle, whether or not there is a continuous pinning-depinning transition at subcritical temperature depends on this angle and the degree of bond weakening. We also study the relaxation of such a system to its equilibrium state using continuous time Monte Carlo simulation with Kawasaki dynamics; this reveals a matter transport mechanism confined to the grain boundary.

  9. Wetting effects at a grain boundary.

    PubMed

    Abraham, D B; Mustonen, Ville; Wood, A J

    2004-08-13

    We consider a tier of weakened bonds along the center line of a two-dimensional Ising ferromagnet strip as a model of a grain boundary. When an interface traverses such a strip at an angle, whether or not there is a continuous pinning-depinning transition at subcritical temperature depends on this angle and the degree of bond weakening. We also study the relaxation of such a system to its equilibrium state using continuous time Monte Carlo simulation with Kawasaki dynamics; this reveals a matter transport mechanism confined to the grain boundary.

  10. Shear accommodation in dirty grain boundaries

    NASA Astrophysics Data System (ADS)

    Wang, C.; Upmanyu, M.

    2014-04-01

    The effect of solutes (dirt) on the mechanics of crystalline interfaces remains unexplored. Here, we perform atomic-scale simulations to study the effect of carbon segregation on the shear accommodation at select grain boundaries in the classical α-Fe/C system. For shear velocities larger than the solute diffusion rate, we observe a transition from coupled motion to sliding. Below a critical solute excess, the boundaries break away from the solute cloud and exhibit in a coupled motion. At smaller shear velocities, the extrinsic coupled motion is jerky, occurs at relatively small shear stresses, and is aided by fast convective solute diffusion along the boundary. Our studies underscore the combined effect of energetics and kinetics of solutes in modifying the bicrystallography, temperature and rate dependence of shear accommodation at grain boundaries.

  11. Grain Boundary Character Dependence on Nucleation of Discontinuous Precipitates in Cu-Ti Alloys.

    PubMed

    Semboshi, Satoshi; Sato, Mitsutaka; Kaneno, Yasuyuki; Iwase, Akihiro; Takasugi, Takayuki

    2017-04-15

    The dependence of the grain boundary character distribution for a Cu-4 at. % Ti polycrystal alloy (average grain size: 100 µm) on the nucleation of cellular discontinuous precipitates was systematically investigated. In an alloy over-aged at 723 K, cellular discontinuous precipitates consisted of a terminal Cu solid solution and a stable β-Cu₄Ti lamellae nucleated at grain boundaries. Electron backscatter diffraction analysis revealed that the discontinuous precipitation reaction preferentially occurred at random grain boundaries with a Σ value of more than 21 according to the coincidence site lattice theory. On the other hand, few cellular discontinuous precipitates nucleated at low-angle and low-Σ boundaries, particularly twin (Σ 3) boundaries. These findings suggest that the nucleation of discontinuous precipitates is closely correlated with grain boundary character and structure, and hence energy and/or diffusibility. It should therefore be possible to suppress the discontinuous precipitation reaction through control of the alloy's grain boundary energy, by means of texture control and third elemental addition.

  12. Strengthening effects of various grain boundaries with nano-spacing as barriers of dislocation motion from molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Yuan, FuPing

    2017-03-01

    Strengthening in metals is traditionally achieved through the controlled creation of various grain boundaries (GBs), such as low-angle GBs, high-angle GBs, and twin boundaries (TBs). In the present study, a series of large-scale molecular dynamics simulations with spherical nanoindentation and carefully designed model were conducted to investigate and compare the strengthening effects of various GBs with nano-spacing as barriers of dislocation motion. Simulation results showed that high-angle twist GBs and TBs are similar barriers and low-angle twist GBs are less effective in obstructing dislocation motion. Corresponding atomistic mechanisms were also given. At a certain indentation depth, dislocation transmission and dislocation nucleation from the other side of boundaries were observed for low-angle twist GBs, whereas dislocations were completely blocked by high-angle twist GBs and TBs at the same indentation depth. The current findings should provide insights for comprehensive understanding of the strengthening effects of various GBs at nanoscale.

  13. Misorientation-angle-dependent electrical transport across molybdenum disulfide grain boundaries

    PubMed Central

    Ly, Thuc Hue; Perello, David J.; Zhao, Jiong; Deng, Qingming; Kim, Hyun; Han, Gang Hee; Chae, Sang Hoon; Jeong, Hye Yun; Lee, Young Hee

    2016-01-01

    Grain boundaries in monolayer transition metal dichalcogenides have unique atomic defect structures and band dispersion relations that depend on the inter-domain misorientation angle. Here, we explore misorientation angle-dependent electrical transport at grain boundaries in monolayer MoS2 by correlating the atomic defect structures of measured devices analysed with transmission electron microscopy and first-principles calculations. Transmission electron microscopy indicates that grain boundaries are primarily composed of 5–7 dislocation cores with periodicity and additional complex defects formed at high angles, obeying the classical low-angle theory for angles <22°. The inter-domain mobility is minimized for angles <9° and increases nonlinearly by two orders of magnitude before saturating at ∼16 cm2 V−1 s−1 around misorientation angle≈20°. This trend is explained via grain-boundary electrostatic barriers estimated from density functional calculations and experimental tunnelling barrier heights, which are ≈0.5 eV at low angles and ≈0.15 eV at high angles (≥20°). PMID:26813605

  14. Misorientation-angle-dependent electrical transport across molybdenum disulfide grain boundaries

    NASA Astrophysics Data System (ADS)

    Ly, Thuc Hue; Perello, David J.; Zhao, Jiong; Deng, Qingming; Kim, Hyun; Han, Gang Hee; Chae, Sang Hoon; Jeong, Hye Yun; Lee, Young Hee

    2016-01-01

    Grain boundaries in monolayer transition metal dichalcogenides have unique atomic defect structures and band dispersion relations that depend on the inter-domain misorientation angle. Here, we explore misorientation angle-dependent electrical transport at grain boundaries in monolayer MoS2 by correlating the atomic defect structures of measured devices analysed with transmission electron microscopy and first-principles calculations. Transmission electron microscopy indicates that grain boundaries are primarily composed of 5-7 dislocation cores with periodicity and additional complex defects formed at high angles, obeying the classical low-angle theory for angles <22°. The inter-domain mobility is minimized for angles <9° and increases nonlinearly by two orders of magnitude before saturating at ~16 cm2 V-1 s-1 around misorientation angle~20°. This trend is explained via grain-boundary electrostatic barriers estimated from density functional calculations and experimental tunnelling barrier heights, which are ~0.5 eV at low angles and ~0.15 eV at high angles (>=20°).

  15. Mg2SiO4 Forsterite Grain Boundary Structures and Self-diffusion from Classical Molecular Dynamics Simulations

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    It is well understood that grain boundaries influence many key physicochemical properties of crystalline materials and earth materials are no exception to this. Grain boundaries in the mineral olivine have reshaped our understanding of geophysical processes in the earth's mantle, e.g. in form of enhanced element transport through grain boundary diffusion. Investigations of the relation between transport rate, energy and geometry of individual grain boundaries is compulsory to understand transport in aggregates with a lattice preferred orientation (LPO) that favours the presence and or alignment of specific grain boundaries over random grain boundaries in an undeformed rock. In this contribution, we perform classical molecular dynamics simulations of a series of symmetric and one asymmetric tilt grain boundaries of Mg2SiO4 (forsterite), ranging from 9.58° to 90° in misorientation and varying surface termination (see 1). Our emphasis lies on unravelling structural characteristics of high and low angle grain boundaries and how these influence grain boundary energy and self-diffusion processes. To obtain diffusion rates for different grain boundary geometries, we equilibrate the respective grain boundary systems at ambient pressure and temperatures from 1900-2200K and trace their evolution for run durations of more than100 ps. Subsequently, we track the mean square displacement of the different atomic species within the grain boundary layer over time to estimate self-diffusion constants for each grain boundary geometry and temperature. First results suggest that diffusion rates decrease with increasing grain boundary energy. We will discuss these results in the light of recent experimental data and show strength and limitations of the method applied. 1. Adjaoud, O., Marquardt, K., Jahn, S., Phys Chem Miner 39, 749-760 (2012)

  16. Effect of grain boundary structure on grain boundary diffusivities in the Au/Ag system

    SciTech Connect

    Ma, Qing, Balluffi, R.W.

    1990-12-01

    Grain boundary chemical diffusivities for a series of symmetric (001) tilt boundaries in the Au/Ag system were measured by the surface accumulation method using newly developed thin-film multi-crystal specimens, in which the grain boundaries feeding the accumulation surface were all of the same type. Possible effects due to segregation at the grain boundaries and surfaces were avoided. CSL boundaries of low-{Sigma} (i.e., 5, 13, 17, 25) and also more general boundaries with tilt angles between the low-{Sigma} orientations were selected. The diffusivities were found to vary monotonically with tilt angle (i.e., no cusps at low-{Sigma}'s were found) in a manner consistent with the Structural Unit model. 8 refs., 7 figs.

  17. Precession electron diffraction for SiC grain boundary characterization in unirradiated TRISO fuel

    SciTech Connect

    Lillo, T. M.; van Rooyen, I. J.; Wu, Y. Q.

    2016-06-16

    Precession electron diffraction (PED), a transmission electron microscopy-based technique, has been evaluated for the suitability for evaluating grain boundary character in the SiC layer of tristructural isotropic (TRISO) fuel. Although the ultimate goal is to determine the grain boundary characteristics of fission product containing grain boundaries of neutron irradiated SiC, our work reports the effect of transmission electron microscope (TEM) lamella thickness on quality of data and establishes a baseline comparison on grain boundary characteristics determined previously using a conventional EBSD scanning electron microscope (SEM) based technique. In general, it was determined that the lamella thickness produced using the standard FIB fabrication process, is sufficient to provide reliable PED measurements with thicker lamellae (~120 nm) produce higher quality orientation data. Analysis of grain boundary character from the TEM-based PED data showed a much lower fraction of low angle grain boundaries compared to SEM-based EBSD data from the SiC layer of the same TRISO-coated particle as well as a SiC layer deposited at a slightly lower temperature. The fractions of high angle and CSL-related grain boundaries determined by PED are similar to those found using SEM-based EBSD. Since the grain size of the SiC layer of TRSIO fuel can be as small as 250 nm [12], depending on the fabrication parameters, and grain boundary fission product precipitates can be nano-sized, the TEM-based PED orientation data collection method is preferred to determine an accurate representation of the relative fractions of low angle, high angle and CSL-related grain boundaries. It was concluded that although the resolution of the PED data is better by more than an order of magnitude, data acquisition times may be significantly longer or the number of areas analyzed significantly larger than the SEM-based method to obtain a statistically relevant distribution. Also, grain size could be

  18. Precession electron diffraction for SiC grain boundary characterization in unirradiated TRISO fuel

    DOE PAGES

    Lillo, T. M.; van Rooyen, I. J.; Wu, Y. Q.

    2016-06-16

    Precession electron diffraction (PED), a transmission electron microscopy-based technique, has been evaluated for the suitability for evaluating grain boundary character in the SiC layer of tristructural isotropic (TRISO) fuel. Although the ultimate goal is to determine the grain boundary characteristics of fission product containing grain boundaries of neutron irradiated SiC, our work reports the effect of transmission electron microscope (TEM) lamella thickness on quality of data and establishes a baseline comparison on grain boundary characteristics determined previously using a conventional EBSD scanning electron microscope (SEM) based technique. In general, it was determined that the lamella thickness produced using the standardmore » FIB fabrication process, is sufficient to provide reliable PED measurements with thicker lamellae (~120 nm) produce higher quality orientation data. Analysis of grain boundary character from the TEM-based PED data showed a much lower fraction of low angle grain boundaries compared to SEM-based EBSD data from the SiC layer of the same TRISO-coated particle as well as a SiC layer deposited at a slightly lower temperature. The fractions of high angle and CSL-related grain boundaries determined by PED are similar to those found using SEM-based EBSD. Since the grain size of the SiC layer of TRSIO fuel can be as small as 250 nm [12], depending on the fabrication parameters, and grain boundary fission product precipitates can be nano-sized, the TEM-based PED orientation data collection method is preferred to determine an accurate representation of the relative fractions of low angle, high angle and CSL-related grain boundaries. It was concluded that although the resolution of the PED data is better by more than an order of magnitude, data acquisition times may be significantly longer or the number of areas analyzed significantly larger than the SEM-based method to obtain a statistically relevant distribution. Also, grain size could be

  19. 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.

  20. On the interaction of solutes with grain boundaries

    DOE PAGES

    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

  1. Formation of incoherent deformation twin boundaries in a coarse-grained Al-7Mg alloy

    NASA Astrophysics Data System (ADS)

    Jin, S. B.; Zhang, K.; Bjørge, R.; Tao, N. R.; Marthinsen, K.; Lu, K.; Li, Y. J.

    2015-08-01

    Deformation twinning has rarely been observed in coarse grained Al and its alloys except under some extreme conditions such as ultrahigh deformation strain or strain rates. Here, we report that a significant amount of Σ3 deformation twins could be generated in a coarse-grained Al-7 Mg alloy by dynamic plastic deformation (DPD). A systematic investigation of the Σ3 boundaries shows that they are Σ3{112} type incoherent twin boundaries (ITBs). These ITBs have formed by gradual evolution from copious low-angle deformation bands through <111>-twist Σ boundaries by lattice rotation. These findings provide an approach to generate deformation twin boundaries in high stacking fault energy metallic alloys. It is suggested that high solution content of Mg in the alloy and the special deformation mode of DPD played an important role in formation of the Σ and ITBs.

  2. Grain Boundary Evolution of Cold-Rolled FePd Alloy during Recrystallization at Disordering Temperature

    PubMed Central

    Lin, Hung-Pin; Chen, Delphic; Kuo, Jui-Chao

    2015-01-01

    In this study, the grain boundary character and texture of 50% and 90% cold-rolled FePd alloy was investigated during recrystallization at 700 °C. Electron backscatter diffraction (EBSD) measurements were performed on the rolling direction to normal direction section. Kernel average misorientation (KAM) calculated from EBSD measurements was employed to determine the recrystallization fraction. The Avrami exponent n of recrystallization is 1.9 and 4.9 for 50% and 90% cold rolling, respectively. The new formation of texture reveals random texture during the recrystallization process. As annealing time increased, the number of high angle boundary (HAGB) and coincidence site lattice (CSL) increased with consumption of low angle boundary (LAGB). In addition, possible transformations between different grain boundaries are observed here.

  3. 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)

  4. 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

  5. Grain Boundary (GB) Studies in Nano- and Micro- Crystalline Materials

    NASA Astrophysics Data System (ADS)

    Tanju, Sohanazaman

    2011-12-01

    Polycrystalline materials are composed of grains and grain boundaries. The total volume of occupied grain boundaries in polycrystalline material depends on the grain size. When grain size decreases the volume fraction of grain boundaries increases. For example, when grain size is 10 nm grain boundary volume fraction is ˜ 25%. In polycrystalline materials, different properties (mechanical, electrical, optical, magnetic) are affected by the size of their grains and by the atomic structure of their grain boundaries. Nanocrystalline materials have unique properties compared to coarse grain counterpart because of the presence of more grain boundaries. Increased understanding of the role of grain boundaries play in nanocrystalline materials promotes the tunning of materials properties. In order to study the grain boundaries in different materials, fully dense bulk materials are processed using Current Activated Pressure Assisted Densification (CAPAD) technique. CAPAD is a unique technique for materials processing. It offers faster processing of nanoscale materials compared to traditional sintering technique. Joule heating and pressure are used to densify the materials in CAPAD system. X-ray analysis, Scanning Electron Microscope (SEM) and Transmission Electron Microscope (TEM) are used to characterize the materials. There are three different parts in this dissertation: (1) Affect of grain size on grain boundary curvature on different materials; for example, nano and micro crystalline aluminum (metallic bond), silicon (covalent bond) and iron oxide (ionic bond); (2) Grain boundary geometry analysis of nanocrystalline materials and (3) Grain size dependent electrical and optical property investigation. In the first part of the dissertation, the effect of grain size on the grain boundary curvature is investigated. Several different types of materials were chosen, such as, micro and nano crystalline aluminum (Al), silicon (Si) and iron oxide (Fe2O3). It is found that the

  6. Evolution of grain boundary structure in submicrometer-grained Al-Mg alloy

    SciTech Connect

    Horita, Zenji; Nemoto, Minoru; Smith, D.J.; Furukawa, Minoru; Valiev, R.Z.; Langdon, T.G.

    1996-11-01

    This paper presents high-resolution electron microscopy studies of grain boundary structures in a submicrometer-grained Al-3%Mg solid solution alloy produced by an intense plastic straining technique. The studies include the effect of static annealing on the grain boundary structure. Many grain boundaries are in a high-energy nonequilibrium state in the as-strained sample. The nonequilibrium character is retained on some grain boundaries in samples annealed at temperatures below the onset of significant grain growth. The effect of electron irradiation on the grain boundary structure also is examined.

  7. Measurement and modeling of radiation-induced grain boundary grain boundary segregation in stainless steels

    SciTech Connect

    Bruemmer, S.M.; Charlot, L.A.; Simonen, E.P.

    1995-08-01

    Grain boundary radiation-induced segregation (RIS) in Fe-Ni-Cr stainless alloys has been measured and modelled as a function of irradiation temperature and dose. Heavy-ion irradiation was used to produce damage levels from 1 to 20 displacements per atom (dpa) at temperatures from 175 to 550{degrees}C. Measured Fe, Ni, and Cr segregation increased sharply with irradiation dose (from 0 to 5 dpa) and temperature (from 175 to about 350{degrees}C). However, grain boundary concentrations did not change significantly as dose or temperatures were further increased. Impurity segregation (Si and P) was also measured, but only Si enrichment appeared to be radiation-induced. Grain boundary Si levels peaked at an intermediate temperature of {approximately}325{degrees}C reaching levels of {approximately}8 at. %. Equilibrium segregation of P was measured in the high-P alloys, but interfacial concentration did not increase with irradiation exposure. Examination of reported RIS in neutron-irradiated stainless steels revealed similar effects of irradiation dose on grain boundary compositional changes for both major alloying and impurity element`s. The Inverse Kirkendall model accurately predicted major alloying element RIS in ion- and neutron-irradiated alloys over the wide range of temperature and dose conditions. In addition, preliminary calculations indicate that the Johnson-Lam model can reasonably estimate grain boundary Si enrichment if back diffusion is enhanced.

  8. Quantifying grain boundary damage tolerance with atomistic simulations

    NASA Astrophysics Data System (ADS)

    Foley, Daniel; Tucker, Garritt J.

    2016-10-01

    Grain boundaries play a pivotal role in defect evolution and accommodation within materials. Irradiated metals have been observed to form defect denuded zones in the vicinity of grain boundaries. This is especially apparent in nanocrystalline metals, which have an increased grain boundary concentration, as compared to their polycrystalline counterparts. Importantly, the effect of individual grain boundaries on microstructural damage tolerance is related to the character or structural state of the grain boundary. In this work, the damage accommodation behavior of a variety of copper grain boundaries is studied using atomistic simulations. Damage accumulation behavior is found to reach a saturation point where both the free volume and energy of a grain boundary fluctuate within an elliptical manifold, which varies in size for different boundary characters. Analysis of the grain boundaries shows that extrinsic damage accommodation occurs due to localized atomic shuffling accompanied by free volume rearrangement within the boundary. Continuous damage accumulation leads to altered atomic structural states that oscillate around a mean non-equilibrium state, that is energetically metastable. Our results suggest that variation of grain boundary behavior, both from equilibrium and under saturation, is directly related to grain boundary equilibrium energy and some boundaries have a greater propensity to continually accommodate damage, as compared to others.

  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. Stability and surface energies of wetted grain boundaries in aluminum oxide

    SciTech Connect

    Kim, D.Y. ); Wiederhorn, S.M.; Hockey, B.J.; Handwerker, C.A.; Blendell, J.E. )

    1994-02-01

    The stability of a calcium-aluminum-silicate liquid film between two near-basal plane surfaces of sapphire at 1650 C was studied. Samples were prepared having an average basal misorientation across the interface of 6--7 [degree] about <10[bar 1]0>. The interfaces varied in orientation from 0[degree] to [approximately]38 to the [0001] direction. Three types of interfaces were observed: faceted, solid-liquid interfaces; low-angle grain boundaries consisting of aligned arrays of dislocations; and boundaries consisting of aligned arrays of dislocations; and boundaries consisting of alternating regions of dislocations and faceted solid-liquid interfaces. The type of interface observed depended on the orientation of the interface and could be predicted by using a construction based on Wulff shapes. Because the type of interface depends on crystal alignment and interface angle, these results suggest an absolute methods of determining the surface free energy of wetted boundaries.

  11. 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

  12. 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

  13. Dynamic recrystallization behaviour at grain boundaries and triple junctions

    NASA Astrophysics Data System (ADS)

    Miura, H.

    2015-08-01

    Dynamic recrystallization (DRX) behaviour and nucleation mechanisms were investigated using copper and copper alloy bicrystals, tricrystals and polycrystals. New grains were preferentially formed along grain boundaries in the bicrystals. After grain-boundary migration and bulging, nuclei appeared behind the deeply bulged grain boundary regions. The critical strain for nucleation was about one-quarter to one-half of the peak strain. The characteristics of nucleation at a grain boundary depended sensitively on grain boundary character. In copper alloy bicrystals, nucleation was much delayed due to solute drag of migrating grain boundaries. The nucleation at triple junctions, in contrast, took place at a much lower strain. New grain formation at triple junction was stimulated by development of folds. All the new grains were twin-related (Σ3) to the matrix and were formed behind the migrating grain boundaries. Therefore, it was revealed that the DRX mechanism in copper and copper alloys was essentially controlled by annealing twin formation. Variant selection of the twinning plane depended sensitively on the direction of the grain-boundary migration and on the geometry, however, was not affected by activated slip plane or dislocation glide. The DRX nucleation mechanisms at grain boundaries and at triple junctions are discussed with respect to grainboundary migration and annealing twin formation.

  14. Roles of grain boundaries in improving fracture toughness of ultrafine-grained metals

    NASA Astrophysics Data System (ADS)

    Shimokawa, T.; Tanaka, M.; Kinoshita, K.; Higashida, K.

    2011-06-01

    In order to improve the fracture toughness in ultrafine-grained metals, we investigate the interactions among crack tips, dislocations, and grain boundaries in aluminum bicrystal models containing a crack and <112> tilt grain boundaries using molecular dynamics simulations. The results of previous computer simulations showed that grain refinement makes materials brittle if grain boundaries behave as obstacles to dislocation movement. However, it is actually well known that grain refinement increases fracture toughness of materials. Thus, the role of grain boundaries as dislocation sources should be essential to elucidate fracture phenomena in ultrafine-grained metals. A proposed mechanism to express the improved fracture toughness in ultrafine-grained metals is the disclination shielding effect on the crack tip mechanical field. Disclination shielding can be activated when two conditions are present. First, a transition of dislocation sources from crack tips to grain boundaries must occur. Second, the transformation of grain-boundary structure into a neighboring energetically stable boundary must occur as dislocations are emitted from the grain boundary. The disclination shielding effect becomes more pronounced as antishielding dislocations are continuously emitted from the grain boundary without dislocation emissions from crack tips, and then ultrafine-grained metals can sustain large plastic deformation without fracture with the drastic increase of the mobile dislocation density. Consequently, it can be expected that the disclination shielding effect can improve the fracture toughness in ultrafine-grained metals.

  15. Atomistic simulations of dislocation pileup: Grain boundaries interaction

    DOE PAGES

    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

  16. 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.

  17. Grain boundary engineering for intergranular fracture and creep resistance

    SciTech Connect

    Palumbo, G.; Lehockey, E.M.; Lin, P.

    1996-12-31

    The effect of special grain boundary frequency on the bulk creep performance of 99.99% Ni at 84 MPa and 450{degrees}C (grain boundary sliding regime). Increasing the frequency of `special` grain boundaries (by thermomechanical processing) from 13% to 66% results in a 16-fold reduction in steady state creep rate and a 6-fold reduction in primary creep strain. Consistent with the previous intergranular fracture analysis, a moderate increase in special boundary frequency from 13% to 45% yields the greatest reduction in the creep strain parameters. Microstructural evaluation of the specimens following testing to 1.8% total strain showed that (1) cavitation had occurred exclusively at general grain boundaries (i.e., {Sigma}>29) and (2) no cavities were formed in the material containing 66% special grain boundaries. The results of this study provide considerable promise for a `grain boundary engineering` approach towards the mitigation of intergranular-creep and -fracture in practical engineering materials.

  18. A new approach to grain boundary engineering for nanocrystalline materials

    PubMed Central

    Tsurekawa, Sadahiro; Watanabe, Tadao

    2016-01-01

    A new approach to grain boundary engineering (GBE) for high performance nanocrystalline materials, especially those produced by electrodeposition and sputtering, is discussed on the basis of some important findings from recently available results on GBE for nanocrystalline materials. In order to optimize their utility, the beneficial effects of grain boundary microstructures have been seriously considered according to the almost established approach to GBE. This approach has been increasingly recognized for the development of high performance nanocrystalline materials with an extremely high density of grain boundaries and triple junctions. The effectiveness of precisely controlled grain boundary microstructures (quantitatively characterized by the grain boundary character distribution (GBCD) and grain boundary connectivity associated with triple junctions) has been revealed for recent achievements in the enhancement of grain boundary strengthening, hardness, and the control of segregation-induced intergranular brittleness and intergranular fatigue fracture in electrodeposited nickel and nickel alloys with initial submicrometer-grained structure. A new approach to GBE based on fractal analysis of grain boundary connectivity is proposed to produce high performance nanocrystalline or submicrometer-grained materials with desirable mechanical properties such as enhanced fracture resistance. Finally, the potential power of GBE is demonstrated for high performance functional materials like gold thin films through precise control of electrical resistance based on the fractal analysis of the grain boundary microstructure. PMID:28144533

  19. A new approach to grain boundary engineering for nanocrystalline materials.

    PubMed

    Kobayashi, Shigeaki; Tsurekawa, Sadahiro; Watanabe, Tadao

    2016-01-01

    A new approach to grain boundary engineering (GBE) for high performance nanocrystalline materials, especially those produced by electrodeposition and sputtering, is discussed on the basis of some important findings from recently available results on GBE for nanocrystalline materials. In order to optimize their utility, the beneficial effects of grain boundary microstructures have been seriously considered according to the almost established approach to GBE. This approach has been increasingly recognized for the development of high performance nanocrystalline materials with an extremely high density of grain boundaries and triple junctions. The effectiveness of precisely controlled grain boundary microstructures (quantitatively characterized by the grain boundary character distribution (GBCD) and grain boundary connectivity associated with triple junctions) has been revealed for recent achievements in the enhancement of grain boundary strengthening, hardness, and the control of segregation-induced intergranular brittleness and intergranular fatigue fracture in electrodeposited nickel and nickel alloys with initial submicrometer-grained structure. A new approach to GBE based on fractal analysis of grain boundary connectivity is proposed to produce high performance nanocrystalline or submicrometer-grained materials with desirable mechanical properties such as enhanced fracture resistance. Finally, the potential power of GBE is demonstrated for high performance functional materials like gold thin films through precise control of electrical resistance based on the fractal analysis of the grain boundary microstructure.

  20. Phenomenology of Abnormal Grain Growth in Systems with Nonuniform Grain Boundary Mobility

    NASA Astrophysics Data System (ADS)

    DeCost, Brian L.; Holm, Elizabeth A.

    2016-07-01

    We have investigated the potential for nonuniform grain boundary mobility to act as a persistence mechanism for abnormal grain growth (AGG) using Monte Carlo Potts model simulations. The model system consists of a single initially large candidate grain embedded in a matrix of equiaxed grains, corresponding to the abnormal growth regime before impingement occurs. We assign a mobility advantage to grain boundaries between the candidate grain and a randomly selected subset of the matrix grains. We observe AGG in systems with physically reasonable fractions of fast boundaries; the probability of abnormal growth increases as the density of fast boundaries increases. This abnormal growth occurs by a series of fast, localized growth events that counteract the tendency of abnormally large grains to grow more slowly than the surrounding matrix grains. Resulting abnormal grains are morphologically similar to experimentally observed abnormal grains.

  1. Phenomenology of Abnormal Grain Growth in Systems with Nonuniform Grain Boundary Mobility

    NASA Astrophysics Data System (ADS)

    DeCost, Brian L.; Holm, Elizabeth A.

    2017-06-01

    We have investigated the potential for nonuniform grain boundary mobility to act as a persistence mechanism for abnormal grain growth (AGG) using Monte Carlo Potts model simulations. The model system consists of a single initially large candidate grain embedded in a matrix of equiaxed grains, corresponding to the abnormal growth regime before impingement occurs. We assign a mobility advantage to grain boundaries between the candidate grain and a randomly selected subset of the matrix grains. We observe AGG in systems with physically reasonable fractions of fast boundaries; the probability of abnormal growth increases as the density of fast boundaries increases. This abnormal growth occurs by a series of fast, localized growth events that counteract the tendency of abnormally large grains to grow more slowly than the surrounding matrix grains. Resulting abnormal grains are morphologically similar to experimentally observed abnormal grains.

  2. Percolation of open grain boundaries and change in electrical conductivity

    NASA Astrophysics Data System (ADS)

    Watanabe, T.

    2016-12-01

    Numerical experiments were conducted on the percolation of open grain boundaries to study the percolation threshold and evolution of connectivity. Open grain boundaries are a major component of pores in crustal materials. Electrical conductivity and permeability are highly sensitive to the connectivity of open brain boundaries. The length and size of the largest cluster was surveyed in a 3D array of cubic grains for various fractions of open grain boundary. For sufficiently large size of array, the percolation threshold was found to be 0.25. If more than 25% of grain boundaries are open, an interconnected network of open grain boundaries is formed. If the aggregate is saturated with brine, the electrical conduction can occur through open grain boundaries. The connectivity of open grain boundaries steeply increases to 1 around the threshold. The electrical conductivity is also expected to increase steeply. The crack density parameter for the percolation threshold is estimated to be 0.1. The large change in electrical conductivity for a small change in crack density parameter is thus expected around crack density parameter of 0.1. Simultaneous measurements on elastic wave velocity and electrical conductivity in a brine saturated granitic rock (Watanabe and Higuchi, 2015) showed a steep change in electrical conductivity around the crack density parameter of 0.1. XCT images show that open grain boundaries are the dominant pores in the sample. The steep change in conductivity must thus be related to the percolation of open grain boundaries.

  3. Influence of Grain Boundary Properties and Orientation on Void Nucleation

    SciTech Connect

    Fensin, Saryu Jindal

    2016-03-01

    For ductile metals, dynamic fracture during shock loading is thought to occur through void nucleation, growth, and then coalescence that leads to material failure. Particularly for high purity metals, it has been observed by numerous investigators that, under incipient spall conditions, voids appear to heterogeneously nucleate at some grain boundaries, but not others. Several factors can affect the void nucleation stress at a grain boundary, such as grain boundary structure, orientation with respect to the loading direction, energy and excess volume, in addition to its interactions with dislocations. In this work, we focus on the influence of loading direction with respect to the grain boundary plane and grain boundary properties such as energy and excess volume on the stress required for void nucleation of a grain boundary, in copper from moleculardynamics simulations. Flyer plate simulations were carried out for four boundary types with different energies and excess volumes. These boundaries were chosen as model systems to represent various boundaries observed in “real” materials. Simulations indicate that there is no direct correlation between the void nucleation stress at a boundary and either its energy and excess volume. This result suggests that average properties of grain boundaries alone are not sufficient indicators of the spall strength of a boundary and perhaps local boundary properties need to be taken into account in order to predict its susceptibility to void nucleation for broad ranges of materials. We also present both experimental and simulation results corresponding to the affect of orientation on void nucleation.

  4. Feature Article: Influencing grain boundary properties by the application of mechanical stress fields

    NASA Astrophysics Data System (ADS)

    Winning, Myrjam

    2004-10-01

    Our Feature Article [1] reviews the different reaction and motion of low- and high-angle grain boundaries in high-purity metals under mechanical stresses. The cover picture shows the microstructure at the surface of a polycrystalline Al-2%Mg alloy. Both figures illustrate the same sample area. In the upper left part the grains are coloured according to their orientation whereas in the underlying figure the grain boundaries are classi-fied due to their desorientation angles (black: high angles >15°, red: low angles <5°, blue: 5-15°).Myrjam Winning is head of the research group Crystal Plasticity at the Institute of Physical Metallurgy and Metal Physics of RWTH Aachen University. Her main research topics are grain boundary mechanics and dynamics as well as ultra-fine grained materials. Myrjam Winning is the winner of this year's Hertha Sponer prize sponsored by the German Physical Society.This issue also contains the Editor's Choice Nanoparticle incorporated superconductor Bi-2212 tapes by Raghu. N. Bhattacharya et al. [2].

  5. Evolution of microstructure and grain boundary character distribution of a tin bronze annealed at different temperatures

    SciTech Connect

    Huang, Weijiu; Chai, Linjiang; Li, Zhijun; Yang, Xusheng; Guo, Ning; Song, Bo

    2016-04-15

    Specimens cut from a rolled tin bronze sheet were annealed at 400–800 °C for 1 h and evolution of their microstructures was then characterized in details by electron channeling contrast imaging and electron backscatter diffraction techniques. Particularly, statistics on special boundaries (SBs) with Σ ≤ 29 and network connectivity of random high angle boundaries (HABs) in the annealed specimens were examined to probe optimization potentials of grain boundary character distribution (GBCD) for this material. Results show that the deformed microstructure in the as-received material begins to be recrystallized when the annealing temperature increase to 500 °C and average grain sizes surge with further increasing temperatures. As a result of the recrystallization, a large number of annealing twins (with Σ3 misorientation) are produced, leading to remarkably increased fractions of SBs (f{sub SBs}). Thanks to preexisting dense low angle boundaries, the majority of SBs in the 500 °C specimen with only partial recrystallization are Σ3{sub ic} (incoherent) boundaries, which effectively disrupt connectivity of random HABs network. Although the f{sub SBs} can be further increased (up to 72.5%) in specimens with full recrystallization (at higher temperatures), the Σ3{sub ic} boundaries would be replaced to some extent by Σ3{sub c} (coherent) boundaries which do not contribute directly to optimizing the GBCD. This work should be able to provide clear suggestions on applying the concept of grain boundary engineering to tin bronze alloys. - Highlights: • The rolled tin bronze begins to be recrystallized as temperature increases to 500 °C. • A lot of SBs are produced after recrystallization and the highest f{sub SBs} is 72.5%. • Partially recrystallized specimen has the optimum GBCD due to more Σ3{sub ic} boundaries. • The Σ3{sub ic} boundaries are replaced by Σ3{sub c} boundaries after full recrystallization.

  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. 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.

  8. 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.

  9. Cracks at disclinated grain boundaries in graphene

    NASA Astrophysics Data System (ADS)

    Ovid'ko, I. A.; Sheinerman, A. G.

    2013-08-01

    A theoretical model is suggested which describes the formation of cracks at grain boundaries (GBs) containing partial (non-topological) disclinations and their dipoles in graphene. Such partial disclinations and their dipoles at GBs are associated with experimentally observed structural irregularities of real GBs in graphene. Within the suggested model, the dependences of the critical stress for crack formation on the parameters of sole disclinations and their dipole configurations at GBs are calculated. The results of the model effectively explain the experimental data (Huang et al 2011 Nature 469 389, Ruiz-Vargas et al 2011 Nano Lett. 11 2259) on crack formation in polycrystalline graphene at comparatively low levels of the applied stress and their discrepancy with the results of computer simulations (presented in the scientific literature) of strength exhibited by graphene bi-crystals with structurally perfect, periodic GBs.

  10. 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.

  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.

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

    SciTech Connect

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

    2016-05-27

    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, in this study, 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.

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

    SciTech Connect

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

    2016-05-27

    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, in this study, 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.

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

    DOE PAGES

    Dey, Sanchita; Mardinly, John; Wang, Yongqiang; ...

    2016-05-27

    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, in this study, we tested this concept in nanocrystalline zirconia doped with lanthanum. Although the dopant is observedmore » 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.« less

  15. 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.

  16. Energetics and structural properties of twist grain boundaries in Cu

    NASA Technical Reports Server (NTRS)

    Karimi, Majid

    1992-01-01

    Structural and energetics properties of atoms near a grain boundary are of great importance from theoretical and experimental standpoints. From various experimental work it is concluded that diffusion at low temperatures at polycrystalline materials take place near grain boundary. Experimental and theoretical results also indicate changes of up to 70 percent in physical properties near a grain boundary. The Embedded Atom Method (EAM) calculations on structural properties of Au twist grain boundaries are in quite good agreement with their experimental counterparts. The EAM is believed to predict reliable values for the single vacancy formation energy as well as migration energy. However, it is not clear whether the EAM functions which are fitted to the bulk properties of a perfect crystalline solid can produce reliable results on grain boundaries. One of the objectives of this work is to construct the EAM functions for Cu and use them in conjunction with the molecular static simulation to study structures and energetics of atoms near twist grain boundaries in Cu. This provides tests of the EAM functions near a grain boundary. In particular, we determine structure, single vacancy formation energy, migration energy, single vacancy activation energy, and interlayer spacing as a function of distance from grain boundary. Our results are compared with the available experimental and theoretical results from grain boundaries and bulk.

  17. 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.

  18. Connecting grain boundary properties to microstructural evolution in polycrystalline metals

    NASA Astrophysics Data System (ADS)

    Holm, Elizabeth

    2013-03-01

    Within the last decade, both computational and experimental methods have evolved to the point that large-scale surveys of grain boundary properties have become tractable. Such studies have provided new information and insight about boundary structure, energetics, motion mechanisms, and mobility on a scale that invites application to polycrystalline systems. However, the complex behavior revealed in these studies often generates as many questions as it answers. This presentation will review pertinent computational and experimental studies of grain boundary properties in FCC metals, concentrating on boundary energy and mobility. The goal will be to identify the microstructural signatures of boundary properties in polycrystalline grain boundary networks. Topics will include how boundary energy and mobility trends manifest in real microstructures; the effects of shear coupling on boundary motion in bicrystals and polycrystals; the significance of boundaries that move in a non-thermally-activated manner to low temperature grain growth; and the consequences of the thermal roughening transition on grain stagnation. In each case, individual grain boundary properties couple with the characteristics of the grain boundary network to generate diverse microstructural outcomes. Supported in part by the US Department of Energy Office of Basic Energy Sciences.

  19. 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.

  20. Defect-solute interactions near irradiation grain boundaries

    SciTech Connect

    Simonen, E.P.; Vetrano, J.S.; Heinisch, H.L.; Bruemmer, S.M.

    1993-11-01

    Defect-solute interactions control radiation-induced segregation (RIS) to interfacial sinks, such as grain boundaries, in metallic materials. The best studied system in this regard has been austenitic stainless steels. Measurements of grain boundary composition indicate that RIS of major alloying elements are in reasonable agreement with inverse-Kirkendall predictions. The steep and narrow composition profiles are shown to result from limited back diffusion near the boundary. Subsequently, defect-solute interactions that affect the near boundary defect concentrations strongly affect RIS. The variability in measured RIS may in part be caused by grain boundary characteristics.

  1. On the relationship between grain-boundary migration and grain-boundary diffusion by molecular-dynamics simulation

    SciTech Connect

    Schoenfelder, B. |; Keblinski, P.; Wolf, D.; Phillpot, S.R.

    1998-07-01

    A molecular-dynamics method for the simulation of the intrinsic migration behavior of individual, flat grain boundaries is presented. A constant driving force for grain-boundary migration is generated by imposing an anisotropic elastic strain on a bicrystal such that the elastic-energy densities in its two halves are different. For the model case of the large-planar-unit-cell, high-angle (001) twist boundary in Cu the authors demonstrate that the drift velocity is proportional to the applied driving force, thus enabling determination of the boundary mobility. The activation energy for grain-boundary migration is found to be distinctly lower than that for grain-boundary self-diffusion. A decrease in the related activation energies with increasing temperature is shown to arise from a crossover in the underlying mechanisms, from solid-like at low temperatures to liquid-like at high-temperatures that is accompanied by an underlying grain-boundary structural transition.

  2. Effects of triaxial stressing on creep cavitation of grain boundaries

    SciTech Connect

    Sham, T.L.; Needleman, A.

    1983-01-01

    The authors investigate the influence of triaxial stressing on the growth of cavities on grain boundaries by the combined processes of plastic creep flow and grain boundary diffusion. The coupling arises from local accommodation of matter on the grain boundary near the cavity tip due to plastic creep deformability of the grains. This has the effect of shortening the diffusion path length on the grain boundary and increasing the cavity volumetric growth rate. An increase in triaxiality is found to accelerate the matter flux flowing from the cavity surfaces onto the grain boundaries and thus increase the cavity volumetric growth rate. This occurs at attainable levels of triaxiality. However, the enhancement in the triaxial stress state does not affect the effective diffusion path length very significantly. A simple formula for the volumetric growth rate of the cavity is suggested and it is found to give a good approximation to the numerically computed results.

  3. Effects of triaxial stressing on creep cavitation of grain boundaries

    SciTech Connect

    Sham, T.L.; Needleman, A.

    1982-09-01

    We investigate the influence of triaxial stressing on the growth of cavities on grain boundaries by the combined processes of plastic creep flow and grain boundary diffusion. The coupling arises from local accommodation of matter on the grain boundary near the cavity tip due to plastic creep deformability of the grains. This has the effect of shortening the diffusion path length on the grain boundary and increasing the cavity volumetric growth rate. An increase in triaxiality is found to accelerate the matter flux flowing from the cavity surfaces onto the grain boundaries and thus increase the cavity volumetric growth rate. This occurs at realizable levels of triaxiality. However, the enhancement in the triaxial stress state does not affect the effective diffusion path length very significantly. A simple formula for the volumetric growth rate of the cavity is suggested and it is found to give a good approximation to the numerically computed results.

  4. Coarsening kinetics of topologically highly correlated grain boundary networks

    NASA Astrophysics Data System (ADS)

    Tang, Ming; Reed, Bryan W.; Kumar, Mukul

    2012-08-01

    We apply phase-field simulations in two dimensions to study the thermal coarsening of grain boundary (GB) networks with high fractions of twin and twin-variant boundaries, which for example are seen in grain-boundary-engineered FCC materials. Two types of grain boundary networks with similar starting special boundary fractions but different topological features were considered as initial conditions for the grain growth simulations. A lattice Monte Carlo method creates polycrystalline microstructures (Reed and Kumar (RK)), which exhibit hierarchical organization of random and special coincidence site lattice boundaries. The other type of microstructures (randomly distributed (RD)) contains random distributions of special boundaries subject only to crystallographic constraints. Under the assumption that random boundaries have larger energy and much higher mobility than special boundaries, simulations show that increasing the initial special boundary fraction in both microstructures slows down grain growth. However, the two starting microstructures exhibit very different behavior in the evolution of GB character and triple junction (TJ) distributions. The RD networks coarsened more slowly than the RK networks with comparable initial fractions of special boundaries. The observed trend in the evolution of the RK microstructures is explained by an extended von Neumann-Mullins analysis. This study demonstrates that the special boundary fraction is not a sufficient indicator of the coarsening behavior of twinned GB networks; the network topology must also be considered to correctly predict the grain growth kinetics.

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

    DOE PAGES

    Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique; ...

    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

  6. 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.

  7. Contribution of tilt boundaries to the total energy spectrum of grain boundaries in polycrystals

    NASA Astrophysics Data System (ADS)

    Straumal, B. B.; Protsenko, P. V.; Straumal, A. B.; Rodin, A. O.; Kucheev, Yu. O.; Gusak, A. M.; Murashov, V. A.

    2013-01-01

    By measuring temperatures T w for the transition from the incomplete to complete wetting of grain boundaries in poly- and bicrystals, the width of the spectrum of tilt grain boundaries and their contribution to the total energy spectrum of grain boundaries in polycrystals have been experimentally estimated. It has been shown that the tilt grain boundaries correspond to a rather narrow (only 5-10%) portion in the total energy spectrum of grain boundaries in polycrystals. In metals with a low stacking fault energy (copper, tin, zinc), the tilt grain boundaries belong to 10-20% of the grain boundaries with the highest transition temperatures T w (hence, with low energies). In a metal with a high stacking fault energy (aluminum), the values of T w for the tilt grain boundaries lie nearly in the middle between the minimum ( T w,min) and maximum ( T w,max) transition temperatures from the incomplete to complete wetting of grain boundaries. This means that grain boundaries with the structure corresponding to a lower energy than that of the symmetric twin boundaries (or stacking faults) can exist in aluminum.

  8. 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.

  9. Grain boundary sliding in wires with bamboo structure

    SciTech Connect

    Schneibel, J.H.; Petersen, G.F.

    1985-01-01

    Grain boundary sliding during the torsional creep deformation of austenitic stainless steel wires (Fe-15 wt % Cr-15 wt % Ni) with bamboo structures has been investigated. At 1100/sup 0/K, the sliding rate du/dt is approximately proportional to tau/sup 2.5/ where tau is the applied shear stress. Although Reading and Smith's (Phil. Mag. A, 51, 71 (1985)) model of lattice-dislocation grain boundary sliding has shortcomings, it predicts the observed sliding rates quite well. At sufficiently small grain sizes and low stresses, the observed nonlinear grain boundary sliding may inhibit diffusional creep.

  10. 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.

  11. 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.

  12. Grain-boundary fluctuations in two-dimensional colloidal crystals.

    PubMed

    Skinner, Thomas O E; Aarts, Dirk G A L; Dullens, Roel P A

    2010-10-15

    We study grain-boundary fluctuations in two-dimensional colloidal crystals in real space and time using video microscopy. The experimentally obtained static and dynamic correlation functions are very well described by expressions obtained using capillary wave theory. This directly leads to values for the interfacial stiffness and the interface mobility, the key parameters in curvature-driven grain-boundary migration. Furthermore, we show that the average grain-boundary position exhibits a one-dimensional random walk as recently suggested by computer simulations [Z. T. Trautt, M. Upmanyu, and A. Karma, Science 314, 632 (2006)]. The interface mobility determined from the mean-square displacement of the average grain-boundary position is in good agreement with values inferred from grain-boundary fluctuations.

  13. Atomistic simulations of grain and interphase boundary mobility

    NASA Astrophysics Data System (ADS)

    Hoyt, J. J.

    2014-04-01

    In recent years, atomistic simulations have provided valuable insights into the thermodynamic and kinetic properties of grain and interphase boundaries. In this work, we provide a brief overview of kinetic processes occurring at migrating interfaces and survey various molecular dynamics techniques for extracting grain boundary mobilities. The advantages and disadvantages of fluctuation and applied driving force methods will be discussed. In addition, we review recent examples of simulations that have identified structural phase transformations at grain boundaries. Finally, simulations that have investigated the mobility and atomic mechanisms of growth of an fcc-bcc interphase boundary are summarized.

  14. Anelastic Relaxations Associated with Local Disordering in Grain Boundaries

    DTIC Science & Technology

    1993-04-02

    AD-A263 101 FAif i1 . .. FOREIGN AEROSPACE SCIENCE AND TECHNOLOGY CENTER ANELASTIC RELAYAtIONS ASSOCIATED) WI TH I-OCAL DISORDERING IN GRAIN...ID(RS)T-0308-92 2 April 1993 MICROFICHE NR: C3 C, oo 4 1 ANELASTIC RELAXATIONS ASSOCIATED WITH iLOCAL DISORDERING IN GRAIN BOUNDARIES By: Cheng Bolin...tra.,slation were extracted from the best quality copy avail.ible. Anelastic relaxations associated with local disordering in grain boundaries Cheng

  15. The origin of grain boundary capacitance in highly doped ceria.

    PubMed

    Souza, Eduardo Caetano C; Goodenough, John B

    2016-02-17

    The origin of a grain-boundary capacitance in mixed oxide-ion/electronic conductors has been investigated for the case of Ce0.8Sm0.2O1.9-δ using a.c. impedance spectroscopy under low pO2 from 250 to 400 °C. The observed capacitance is interpreted in terms of Ce(III):4f(1) electrons first introduced into the grains and not into the grain boundaries.

  16. Grains and grain boundaries in single-layer graphene atomic patchwork quilts.

    PubMed

    Huang, Pinshane Y; Ruiz-Vargas, Carlos S; van der Zande, Arend M; Whitney, William S; Levendorf, Mark P; Kevek, Joshua W; Garg, Shivank; Alden, Jonathan S; Hustedt, Caleb J; Zhu, Ye; Park, Jiwoong; McEuen, Paul L; Muller, David A

    2011-01-20

    The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in two-dimensional materials, where even a line defect can divide and disrupt a crystal. These issues take on practical significance in graphene, which is a hexagonal, two-dimensional crystal of carbon atoms. Single-atom-thick graphene sheets can now be produced by chemical vapour deposition on scales of up to metres, making their polycrystallinity almost unavoidable. Theoretically, graphene grain boundaries are predicted to have distinct electronic, magnetic, chemical and mechanical properties that strongly depend on their atomic arrangement. Yet because of the five-order-of-magnitude size difference between grains and the atoms at grain boundaries, few experiments have fully explored the graphene grain structure. Here we use a combination of old and new transmission electron microscopy techniques to bridge these length scales. Using atomic-resolution imaging, we determine the location and identity of every atom at a grain boundary and find that different grains stitch together predominantly through pentagon-heptagon pairs. Rather than individually imaging the several billion atoms in each grain, we use diffraction-filtered imaging to rapidly map the location, orientation and shape of several hundred grains and boundaries, where only a handful have been previously reported. The resulting images reveal an unexpectedly small and intricate patchwork of grains connected by tilt boundaries. By correlating grain imaging with scanning probe and transport measurements, we show that these grain boundaries severely weaken the mechanical strength of graphene membranes but do not as drastically alter their electrical properties. These techniques open a new window for studies on the structure, properties and control of grains and grain boundaries in graphene and other two

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

    SciTech Connect

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

    2016-11-16

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

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

    DOE PAGES

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

    2016-11-16

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

  19. Effect of partial recrystallization on the grain size and grain boundary structure of austenitic steel

    SciTech Connect

    Szabo, Peter J.

    2012-04-15

    Cyclic thermomechanical treatment combined with caliber rolling was applied in order to obtain very fine grain structure with high fraction of special grain boundaries in austenitic stainless steel. Partial recrystallization was observed. Recrystallized fraction was assessed from misorientation data measured by electron back scattering diffraction. Due to the partial recrystallization, elastic energy was stored in the deformed parts, and helped grain boundary movement. As a consequence, very fine grained material with high fraction of special boundaries was formed. - Highlights: Black-Right-Pointing-Pointer I combined the advantage of severe plastic deformation and thermomechanical treatment. Black-Right-Pointing-Pointer A very fine grained steel with high fraction of special boundaries was formed. Black-Right-Pointing-Pointer Stored elastic energy hepled the movement of grain boundaries. Black-Right-Pointing-Pointer The amount of recrystallized part was determined by EBSD.

  20. Grain boundary segregation of phosphorus in iron-vanadium alloys

    SciTech Connect

    Misra, R.D.K.

    1996-11-01

    Grain boundary segregation of phosphorus has been studied in Fe-V-P and Fe-V-P-C alloys through fracture experiments in a scanning Auger microprobe with the objective of examining the effects of vanadium on the interaction processes operative under circumstances when the structure in the interior of the grain (in the present case carbide formation) and grain boundary segregation occur simultaneously. It is understood that to predict and analyze the behavior of an alloy, it is pertinent to consider the atomic interactions both at the grain boundaries and in the grain interior and that between the constituents and the grain boundaries. The study suggests that the determining factor for suppression or decrease in the migration of phosphorus to the grain boundaries is whether vanadium is present in the combined form (say, carbide) or is available in solid solution form. When vanadium is present in solid solution form, grain boundary segregation of phosphorus is low because of the chemical interaction of vanadium and phosphorus. However, as carbon is increasingly introduced in the alloy, vanadium now preferentially interacts with carbon in view of a higher interaction for carbon as compared to that of phosphorus. A consequence of this is an increase in the grain boundary concentration of phosphorus. In such a situation, the presence of excess carbon in addition to what is stoichiometrically required to precipitate the entire vanadium as vanadium carbides serves as a palliative with regard to the reduction in the intergranular concentration of phosphorus. This palliative behavior is explained in terms of the site-competition model. An effort is also made to examine the behavior of segregating elements in terms of a whole range of probable interactions (both at the grain boundaries and in the grain interior) and chemical interaction energies.

  1. Grain boundary migration in metals: Molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Zhang, Hao

    Grain boundary migration is key to materials microstructural processes such as grain growth and recrystallization. Quantitative boundary dynamic data is difficult to obtain, yet important for quantitative prediction of microstructural evolution and understanding migration fundamentals. Our molecular dynamics simulations first focus on curvature driven grain boundary migration to extract the reduced mobility and activation energy for migration as a function of boundary misorientation in aluminum. Simulation results are in good agreement with experimental observations except that the activation energy for migration found is much smaller than in experiment. This discrepancy led to a more systematic study of the absolute mobility and atomistic level mechanism for boundary migration. To study the mobility of a flat, fully defined boundary, we developed a strain-energy-anisotropy-driven migration simulation method. We applied this method to a series of Sigma5 [010] asymmetric tilt grain boundaries and extracted the absolute mobility as a function of temperature and inclination. Simulation results suggest that the mobility is a sensitive function of temperature and inclination. The boundary mobility tends to be minimized when one of the grain boundary planes has low Miller indices. Meanwhile, the comparison between grain boundary mobility, grain boundary self-diffusivity and energy suggests strong correlation at special inclinations, when one of the boundary planes is a high symmetry plane. In addition, we derive the grain boundary stiffness and reduced mobility as a function of boundary inclination. The grain boundary stiffness exhibits a large anisotropy, which is of the same order of magnitude as that of the grain boundary mobility. However, these two anisotropies nearly cancel, leaving the reduced mobility nearly isotropic. Finally, we identify the migration mechanism through frequent quenches and analysis of the atomic displacements, local and global excess volume

  2. Relationship between grain boundary complexion and grain growth kinetics in alumina

    NASA Astrophysics Data System (ADS)

    Dillon, Shen J.

    2007-12-01

    This work investigated the effect of different grain boundary phases (complexions) on the grain growth kinetics of doped and undoped aluminas. This was achieved by relating quantitative grain growth kinetics to high-resolution electron microscopy of the grain boundaries. It was found that there are 6 different regimes into which the grain growth kinetics may be categorized. These regimes corresponded to the existence of six different grain boundary complexions. Grain boundaries in alumina were observed to show sub-monolayer adsorption, 'clean' intrinsic behavior, bilayer adsorption, multilayer adsorption, equilibrium thickness intergranular films, and wetting intergranular films. These different grain boundary types are listed in order of increasing grain boundary mobility. In general there is an increase in grain boundary mobility with an increase in the disorder within the core of the grain boundary. This broad range of grain boundaries produces a multiplicity of different microstructural effects that until now have been difficult to understand experimentally or theoretically. For example, abnormal grain growth in alumina simply results from the coexistence of two or more different complexions within the same microstructure. Therefore, there may be multiple distinct types of normal and abnormal grain growth behavior. Transitions from one type of boundary to another are chemically and thermally activated, and depend on the crystallography of the adjacent grains. It is found that the number of transitions that occur increases linearly with increasing grain size, and exponentially with temperature. In this regard, different dopants produce very different effects, which appear to be the major role of most dopants in affecting the grain boundary transport kinetics. Low energy planes and grain boundaries are the least likely to undergo such transitions. This experimental data compliments some theoretical derivations within the literature and has provided new insight

  3. 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

  4. Phase field crystal study on the grain boundary porosity induced by the Kirkendall effect

    NASA Astrophysics Data System (ADS)

    Lu, Guang-Ming; Lu, Yan-Li; Hu, Ting-Ting; Chen, Zheng

    2016-03-01

    Grain boundary (GB) porosity strongly degrades the bonding quality of interfaces and affects the physical and mechanical properties of solid polycrystalline materials. In this paper, the formation and evolution mechanisms of porosity at the grain boundary were investigated using the binary phase field crystal simulation method. Simulated results indicate that the Kirkendall effect existing in the interdiffusion of substitutional binary alloys can result in GB porosity. For the low-angle grain boundary interdiffusion system, the porosity initially forms at the isolated dislocation core, evolving from circle to irregular polygon. For the large-angle GB interdiffusion system, the porosity initially forms at the dislocation core close to the diffusion plane, and then evolves toward the dislocation cores away from the diffusion plane. The porosities finally connect as a continuous slit that splits up the GB. The results also show that the diffusion of fast diffusers along the GB is obviously enhanced with the mobility ratio of species A and B increasing. Our simulation results agree well with theoretical and experimental results.

  5. 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.

  6. Influence of subgrain boundaries on coarsening of grain structures

    NASA Astrophysics Data System (ADS)

    Zöllner, D.; Skrotzki, W.

    2017-05-01

    In the present work, the influence of subgrain boundaries on the coarsening kinetics of individual grains embedded in an average environment as well as within a grain structure is investigated. It is found that a specific introduction of subgrain boundaries not only influences the speed with which grains shrink or grow, but in contrast to the von Neumann-Mullins-law, a distinct manipulation of the location of the subgrain boundaries allows even grains with few edges to grow, while grains with many edges shrink. During these circumstances one fact stays the same: the area of the individual grains is a linear function of annealing time as long as the environment does not change.

  7. Quartz grain boundaries as fluid pathways in metamorphic rocks

    NASA Astrophysics Data System (ADS)

    Kruhl, JöRn H.; Wirth, Richard; Morales, Luiz F. G.

    2013-05-01

    and SEM/FIB sequential imaging of quartz grain boundaries from contact and regional metamorphic rocks show that most of the grain boundaries are open on the nanometer scale. Three types of voids occur. (i) Roughly 40-500 nm wide open zones parallel to the grain boundaries. They are suggested to be caused by general volume reduction as a result of anisotropic cooling contraction at temperatures decreasing below ca. 300°C, the threshold temperature of diffusion in quartz and of decompression expansion at pressures decreasing below several hundred MPa. (ii) Cavities of variable shape and up to micrometer size along the open grain boundaries and (iii) cone-shaped, nanometer-sized depressions at sites where dislocation lines meet the open grain boundaries. The latter two types are generated by dissolution-precipitation processes. Open grain boundaries, cavities, and depressions form a connected network of porosity, which allows fluid circulation and may affect physical properties of the rocks. The same process is suggested to occur along grain and phase boundaries in other rocks as exemplified in this study, and it should be expected along intracrystalline cracks or cleavage planes.

  8. YSZ thin films with minimized grain boundary resistivity

    SciTech Connect

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

    2016-03-31

    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 Mg2+ 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.

  9. 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.

  10. 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.

  11. 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.

  12. Grain boundary hierarchy development in a quartz mylonite

    NASA Astrophysics Data System (ADS)

    Trimby, Patrick W.; Prior, David J.; Wheeler, John

    1998-07-01

    Orientation contrast imaging using forescatter detectors and backscattered electron diffraction techniques in the scanning electron microscope have been used to investigate the boundary hierarchy characteristics of a quartz mylonite shear zone from Torridon, NW Scotland. The boundary hierarchy is defined as the relationship between the boundary misorientations, their enclosed domain size and their frequency distribution. By measuring the misorientation across every grain and subgrain boundary, the characteristics of the boundary hierarchy can be found. Two microstructural domains were studied: one partially recrystallized low strain domain with large relict grains and one fully recrystallized high strain mylonitic domain. Our results indicate that the processes of recovery, subgrain rotation and grain boundary migration recrystallization each produce identifiable boundary hierarchy signatures. In the relict quartz grains we have identified the processes of recovery and subgrain rotation; in the recrystallized quartz a cyclic steady state exists between these and other processes. Coupling these data with traditional microstructural observations allows a more rigorous investigation into the development of a high strain, fine grained mylonite from a coarse grained, undeformed protolith. We suggest that this type of detailed crystallographic microstructural analysis can greatly further our understanding of microstructural development in shear zones and may have implications for the effective use of (sub)grain size palaeopiezometers.

  13. Spatial variation of the current in grain boundary Josephson junctions

    SciTech Connect

    Carmody, M.; Moeckly, B. H.; Merkle, K. L.; Marks, L. D.

    2000-03-01

    The spatial variation of the current across the boundary in several YBa{sub 2}Cu{sub 3}O{sub 7-x} grain boundary Josephson junctions was determined using direct methods. A phase retrieval algorithm was used to calculate the positional critical current density J(x) from critical current versus applied magnetic field, I{sub c}(B), measurements. The current distributions were highly nonuniform along the length of the junctions. These measurements are consistent with existing filamentary grain boundary models, low temperature scanning microscopy studies, and laser scanning microscopy studies of high T{sub c} grain boundaries. The very large scatter in the critical currents reported in the literature for grain boundaries of the same macroscopic geometry appear to be due to the underlying variations in local critical currents. (c) 2000 American Institute of Physics.

  14. Characterization of extrinsic grain boundary dislocations and grain boundary dislocation sources by transmission electron microscopy. Annual report, June 1, 1979-April 1, 1980

    SciTech Connect

    Murr, L E

    1980-04-01

    This report outlines some preliminary experiments on grain boundaries, grain boundary ledges, and the apparent emission of dislocations from grain boundary ledges, as part of an attempt to directly observe the emission of dislocations from grain boundary ledge sources in-situ by high-voltage transmission electron microscopy. Observations of grain boundary ledges and dislocation emission profiles in strained sheets of 304 stainless steel are described. Preliminary results indicate that the number of dislocation profiles per unit length of grain boundary are related to the engineering strain, as are the mean profile lengths. In addition, ledge density increases with increasing strain, and grain boundary structure changes with increasing strain.

  15. 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.

  16. Role of vacancies and solute atoms on grain boundary sliding

    SciTech Connect

    Vetrano, J.S.; Henager, C.H. Jr.; Simonen, E.P.

    2000-07-01

    It is necessary for grain boundary dislocations to slide and climb during the grain boundary sliding process that dominates fine-grained superplastic deformation. The process of climb requires either an influx of vacancies to the grain boundary plane or a local generation of vacancies. Transmission electron microscopy (TEM) observations of grain boundaries in superplastically deformed Al-Mg-Mn alloys quenched under load from the deformation temperature have revealed the presence of nano-scale cavities resulting from a localized supersaturation of vacancies at the grain boundary. Compositional measurements along interfaces have also shown an effect of solute atoms on the local structure. This is shown to result from a coupling of vacancy and solute atom flows during deformation and quenching. Calculations of the localized vacancy concentration indicate that the supersaturation along the grain boundary can be as much as a factor of ten. The effects of the local supersaturation and solute atom movement on deformation rates and cavity nucleation and growth is discussed.

  17. Role of Vacancies and Solute Atoms on Grain Boundary Sliding

    SciTech Connect

    Vetrano, John S.; Henager, Charles H.; Simonen, Edward P.

    2000-10-30

    It is necessary for grain boundary dislocations to slide and climb during the grain boundary sliding process that dominates fine-grained superplastic deformation. The process of climb requires either an influx of vacancies to the grain boundary plane or a local generation of vacancies. Transmission electron microscopy (TEM) observations of grain boundaries in superplastically deformed Al-Mg-Mn alloys quenched under load from the deformation temperature have revealed the presence of nano-scale cavities resulting from a localized supersaturation of vacancies at the grain boundary. Compositional measurements along interfaces have also shown an effect of solute atoms on the local structure. This is shown to result from a coupling of vacancy and solute atom flows during deformation and quenching. Calculations of the localized vacancy concentration indicate that the supersaturation along the grain boundary can be as much as a factor of five. The effects of the local supersaturation and solute atom movement on deformation rates and cavity nucleation and growth will be discussed.

  18. Quantification of Grain Boundary Mediated Plasticity Mechanisms in Nanocrystalline Metals

    NASA Astrophysics Data System (ADS)

    Panzarino, Jason F.

    Nanocrystalline metals have been a topic of great discussion over recent years due to their exceptional strengths and novel grain boundary-mediated deformation mechanisms. Their microstructures are known to evolve through dynamic processes such as grain boundary migration and grain rotation, but how the collective interaction of these mechanisms alter the microstructure on a larger scale is not completely understood. In this thesis, we present coupled atomistic modeling and experimental tasks that aim to understand how the grain structure, grain boundaries, and associated grain boundary network change during nanocrystalline plasticity. Due to the complex three-dimensional nature of these mechanisms and the limited spatial and temporal resolution of current in-situ experimental techniques, we turn to atomistic modeling to help understand the dynamics by which these mechanisms unfold. In order to provide a quantitative analysis of this behavior, we develop a tool which fully characterizes nanocrystalline microstructures in atomistic models and subsequently tracks their evolution during molecular dynamics simulations. We then use this algorithm to quantitatively track grain structure and boundary network evolution in plastically deformed nanocrystalline Al, finding that higher testing temperature and smaller average grain size results in increased evolution of grain structure with evidence of larger scale changes to the grain boundary network also taking place. This prompts us to extend our analysis technique to include full characterization of grain boundary networks and rigorous topographical feature identification. We then employ this tool on simulations of Al subject to monotonic tension, cycling loading, and simple annealing, and find that each case results in different evolution of the grain boundary network. Finally, our computational work is complemented synergistically by experimental analyses which track surface microstructure evolution during sliding wear

  19. Imaging grain boundary grooves in hard-sphere colloidal bicrystals

    NASA Astrophysics Data System (ADS)

    Maire, Eric; Redston, Emily; Persson Gulda, Maria; Weitz, David A.; Spaepen, Frans

    2016-10-01

    Colloidal particles were sedimented onto patterned glass slides to grow three-dimensional bicrystals with a controlled structure. Three types of symmetric tilt grain boundaries between close-packed face-centered-cubic crystals were produced: Σ 5 (100 ),Σ 17 (100 ) , and Σ 3 (110 ) . The structure of the crystals and their defects were visualized by confocal microscopy, and characterized by simple geometric measurements, including image difference, thresholding, and reprojection. This provided a quick and straightforward way to detect the regions in which the atoms are mobile. This atomic mobility was higher at the grain boundaries and close to the solid-liquid interface. This method was compared to the more conventional analysis based on the calculation of the local order parameter of the individual particles to identify the interface. This was used in turn to identify the presence of grooves at the grain-boundary-liquid triple junction for every type of grain boundary, except for the twin [Σ 3 (110 )] , for which no groove could be detected. Images of these grooves were processed, and the angle linking the grain boundary energy to the solid-liquid interfacial energy was measured. The resulting values of the grain boundary energy were compared to estimates based on the density deficit in the boundary.

  20. 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

  1. Microstructural Evolution of an Extensional Shear Zone: the Transition from Dislocation Creep to Grain Boundary Sliding in Naturally Deformed Plagioclase

    NASA Astrophysics Data System (ADS)

    Miranda, E.; Hirth, G.; John, B. E.

    2014-12-01

    We present microstructural, LPO, and misorientation data from EBSD analyses to interpret the deformation mechanisms of naturally deformed plagioclase in an amphibolite-facies extensional shear zone within oceanic crust. Textural data and mineral chemistry data for thermometry were acquired on samples of gabbro mylonite collected from the footwall of the Atlantis Bank oceanic core complex; we focus on a monophase plagioclase layer with a high ratio of recrystallized matrix grains to porphyroclasts. Sample microstructures are subdivided into three regions: seven porphyroclasts, recrystallized grains immediately adjacent to those porphyroclasts, and the population of recrystallized matrix grains. All porphyroclasts exhibit subgrain development and show clustering of low-angle (3-10º) misorientation axes within the {010} plane, consistent with slip on {010}. However, only one porphyroclast is oriented for operation of the {010}<001> easy slip system. The small recrystallized grains immediately adjacent to the porphyroclasts do not show a host control relationship with their respective porphyroclasts, and these grains are also smaller than the subgrains of the porphyroclasts. Recrystallized matrix grains are fine-grained (mean grain size 8 μm) and slightly elongate parallel to foliation, with local misorientations concentrated along grain boundaries and junctions. They exhibit a weak, nonrandom LPO suggesting the activity of the {111}<110> slip system, and their neighbor-pair misorientations are shifted towards higher angles. We interpret the distinctive relationships between the three regions as evidence of a transition from dislocation creep to dislocation-accommodated grain boundary sliding (DisGBS). Porphyroclast subgrains and misorientation axes suggest the operation of dislocation creep, but the lack of host control in the adjacent recrystallized grains precludes grain size reduction through subgrain rotation recrystallization alone. High driving force bulge

  2. 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.

  3. Temperature induced smoothing of initially fractal grain boundaries

    SciTech Connect

    Streitenberger, P.; Foerster, D.; Kolbe, G.; Veit, P.

    1996-01-01

    Recently the effect of serrated or rugged grain boundaries on the mechanical properties of alloys and the numerical characterization of such a geometrically irregular microstructure by means of the concept of fractal geometry has attracted great attention. It has been reported that the generation of serrated or rugged grain boundaries, e.g. by cold work or heat treatment, is one of the most effective methods to improve the high-temperature strength of alloys, especially the creep rupture properties. In the present paper, for the first time, measurements of the change in the roughness of initially fractal grain boundaries after annealing are presented. The experimental results are discussed on the basis of a coarsening model for self-similar interfaces, which predicts a dependency of the smoothing kinetics of the grain boundaries on their initially fractal dimension.

  4. Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide.

    PubMed

    van der Zande, Arend M; Huang, Pinshane Y; Chenet, Daniel A; Berkelbach, Timothy C; You, YuMeng; Lee, Gwan-Hyoung; Heinz, Tony F; Reichman, David R; Muller, David A; Hone, James C

    2013-06-01

    Recent progress in large-area synthesis of monolayer molybdenum disulphide, a new two-dimensional direct-bandgap semiconductor, is paving the way for applications in atomically thin electronics. Little is known, however, about the microstructure of this material. Here we have refined chemical vapour deposition synthesis to grow highly crystalline islands of monolayer molybdenum disulphide up to 120 μm in size with optical and electrical properties comparable or superior to exfoliated samples. Using transmission electron microscopy, we correlate lattice orientation, edge morphology and crystallinity with island shape to demonstrate that triangular islands are single crystals. The crystals merge to form faceted tilt and mirror twin boundaries that are stitched together by lines of 8- and 4-membered rings. Density functional theory reveals localized mid-gap states arising from these 8-4 defects. We find that mirror twin boundaries cause strong photoluminescence quenching whereas tilt boundaries cause strong enhancement. Meanwhile, mirror twin boundaries slightly increase the measured in-plane electrical conductivity, whereas tilt boundaries slightly decrease the conductivity.

  5. Microscopic evidence of grain boundary moisture during granular salt reconsolidation

    NASA Astrophysics Data System (ADS)

    Mills, M. M.; Hansen, F.; Bauer, S. J.; Stormont, J.

    2015-12-01

    Very low permeability is a principal reason salt formations are considered viable hosts for disposal of nuclear waste and spent nuclear fuel. Granular salt is likely to be used as back-fill material and a seal system component. Salt formation pressures will promote reconsolidation of granular salt, eventually resulting in low permeabilities, comparable to native salt. Understanding the consolidation processes, dependent on the stress state, moisture availability and temperature, is important for demonstrating sealing functions and long-term repository performance. As granular salt consolidates, initial void reduction is achieved by brittle processes of grain rearrangement and cataclastic flow. At porosities less than 10%, grain boundary processes and crystal-plastic mechanisms govern further porosity reduction. When present, fluid assists in grain boundary processes and recrystallization. Fluid inclusions are typically found in abundance within bedded salt crystal structure and along grain boundaries, but are rarely observed internal to domal salt grains. We have observed fluid canals and evidence of moisture along grain boundaries in domal salt. In this research, we investigate grain boundary moisture in granular salt that has been reconsolidated under high temperatures to relatively low porosity. Mine-run salt from the Waste Isolation Pilot Plant and Avery Island was used to create cylindrical samples, vented and unvented, which were reconsolidated at 250°C and stresses to 20 MPa. Unvented reconsolidation retains essentially all the grain boundary moisture as found ubiquitously on scanning electron photomicrographs of consolidated samples which revealed an inhomogeneous distribution of canals from residual moisture. This contrasts significantly with the vented samples, which had virtually no grain boundary moisture after consolidation. Microstructural techniques include scanning electron, stereo-dynascopic, and optical microscopy. The observations will be used

  6. 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.

  7. Grain Boundary Segregation and Stress Corrosion Cracking of Aluminum Alloys

    DTIC Science & Technology

    1976-11-01

    consider the following: i) Generation of byd- ogen ii) Entry of hydrogen through the protective surface filmi and iii) Concentration of hydrogen in a...Mechanisms of cracking Hydrogen einbrittlernent Grain boundary segregation Oxide filris Alumrinum’n Alloys 20. A STT ACT (Cori(Itue on revors• side It ,rece...grain boundary segregation profiles of various alunminum ll oys. Samnples of both cornommercial ( 7075 , 7050, and 749) and high purity alloys based on the

  8. Grain boundaries in ceramics and ceramic-metal interfaces

    SciTech Connect

    Clarke, D.R.; Wolf, D.

    1986-01-01

    Three interfaces exist: the crystal-crystal grain boundary in very pure single-phase ceramics, the crystal-glass-crystal grain boundary in most single-phase and polyphase ceramics, and the ceramic-metal interface. It is needed to correlate their structure and adhesion/failure. Methods for studying the bonding, interfacial structure, and fracture and adhesion are discussed, and recommendations are given. 42 refs. (DLC)

  9. Anisotropy of self-diffusion in forsterite grain boundaries derived from molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Wagner, Johannes; Adjaoud, Omar; Marquardt, Katharina; Jahn, Sandro

    2016-12-01

    Diffusion rates and associated deformation behaviour in olivine have been subjected to many studies, due to the major abundance of this mineral group in the Earth's upper mantle. However, grain boundary (GB) transport studies yield controversial results. The relation between transport rate, energy, and geometry of individual GBs is the key to understand transport in aggregates with lattice preferred orientation that favours the presence and/or alignment of specific GBs over random ones in an undeformed rock. In this contribution, we perform classical molecular dynamics simulations of a series of symmetric and one asymmetric tilt GBs of Mg_2 SiO_4 forsterite, ranging from 9.58° to 90° in misorientation and varying surface termination. Our emphasis lies on unravelling structural characteristics of high- and low-angle grain boundaries and how the atomic structure influences grain boundary excess volume and self-diffusion processes. To obtain diffusion rates for different GB geometries, we equilibrate the respective systems at ambient pressure and temperatures from 1900 to 2200 K and trace their evolution for run durations of at least 1000 ps. We then calculate the mean square displacement of the different atomic species within the GB interface to estimate self-diffusion coefficients in the individual systems. Grain boundary diffusion coefficients for Mg, Si and O range from 10^{-18} to 10^{-21} m^3/s, falling in line with extrapolations from lower temperature experimental data. Our data indicate that higher GB excess volumes enable faster diffusion within the GB. Finally, we discuss two types of transport mechanisms that may be distinguished in low- and high-angle GBs.

  10. Crack-grain boundary interactions in zinc bicrystals

    NASA Astrophysics Data System (ADS)

    Catoor, D.; Kumar, K. S.

    2011-06-01

    In polycrystalline materials that fail by transgranular cleavage, it is known that crystallographic misorientation of preferred fracture planes across grain boundaries can provide crack growth resistance; despite this, the micromechanisms associated with crack transmission across grain boundaries and their role in determining the overall fracture resistance are not well understood. Recent studies on diverse structural materials such as steels, aluminum alloys and intermetallics have shown a correlation between fracture resistance and the twist component of grain misorientation. However, the lack of control over the degree and type of misorientation in experimental studies, combined with a dearth of analytical and computational investigations that fully account for the three-dimensional nature of the problem, have precluded a systematic analysis of this phenomenon. In this study, this phenomenon was investigated through in situ crack propagation experiments across grain boundaries of controlled twist misorientation in zinc bicrystals. Extrinsic toughening mechanisms that activate upon crack stagnation at the grain boundary deter further crack propagation. The mechanical response and crack growth behavior were observed to be dependent on the twist angle, and several accommodation mechanisms such as twinning, strain localization and slip band blocking contribute to fracture resistance by competing with crack propagation. Three-dimensional finite element analyses incorporating crystal plasticity were performed on a stagnant crack at the grain boundary that provide insight into crack-tip stress and strain fields in the second grain. These analyses qualitatively capture the overall trends in mechanical response as well as strain localization around stagnant crack-tips.

  11. 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.

  12. 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

  13. 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.

  14. 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

  15. Atomic simulations of twist grain boundary structures and deformation behaviors in aluminum

    NASA Astrophysics Data System (ADS)

    Yin, Qing; Wang, Zhiqiang; Mishra, Rajiv; Xia, Zhenhai

    2017-01-01

    The structures and behaviors of grain boundaries (GBs) have profound effects on the mechanical properties of polycrystalline materials. In this paper, twist GBs in aluminum were investigated with molecular dynamic simulations to reveal their atomic structures, energy and interactions with dislocations. One hundred twenty-six twist GBs were studied, and the energy of all these twist GBs were calculated. The result indicates that <001> and <111> twist GBs have lower energy than <101> twist GBs because of their higher interplanar spacing. In addition, 12 types of <001> twist GBs in aluminum were chosen to explore the deformation behaviors. Low angle twist GBs with high density of network structures can resist greater tension because mutually hindering behaviors between partial dislocations increase the twist GB strength.

  16. Grain damage, phase mixing and plate-boundary formation

    NASA Astrophysics Data System (ADS)

    Bercovici, David; Skemer, Philip

    2017-07-01

    The generation of plate tectonics on Earth relies on complex mechanisms for shear localization, as well as for the retention and reactivation of weak zones in the cold ductile lithosphere. Pervasive mylonitization, wherein zones of high deformation coincide with extensive mineral grain size reduction, is an important clue to this process. In that regard, the grain-damage model of lithospheric weakening provides a physical framework for both mylonitization and plate generation, and accounts for the competition between grain size reduction by deformation and damage, and healing by grain growth. Zener pinning at the evolving interface between mineral components, such as olivine and pyroxene, plays a key role in helping drive grains to small mylonitic sizes during deformation, and then retards their growth once deformation ceases. The combined effects of damage and pinning, however, rely on the efficiency of inter-grain mixing between phases (e.g., olivine and pyroxene) and grain dispersal, which likely depends on grain size itself. Here we present a new model for inter-grain mixing and damage and the onset of rapid mixing. The model considers the competition between the formation of new grains behind a receding interphase triple junction (e.g., olivine growing into a boundary between two pyroxene grains) and their severance or spalling during progressive deformation and damage. The newly formed grains of one phase are then transported along the opposing phase's grain-boundaries and the two phases become dispersed at the grain-scale in a growing mixed layer. The small intermixed grains also affect the grain evolution of the surrounding host grains by Zener pinning, and hence influence the rheology and growth of the mixed layer. As the grains in the mixed layer shrink, subsequently spalled new grains are also smaller, causing a feedback that leads to more rapid mixing and shear localization in the mixed layer. The early stages of mixing can be compared to laboratory

  17. Kinetic processes at grain boundaries. Progress report, 15 August 1979-14 August 1980

    SciTech Connect

    Balluffi, R.W.

    1980-05-01

    A broad investigation was made of kinetic processes at grain boundaries and the relationship between these kinetic processes and the boundary structure. The approach was both experimental and theoretical. Extensive use was made of high resolution experimental methods of investigating grain boundaries in specimens containing boundaries of controlled geometry. Computer simulation was also employed. Elements of the following projects were completed: a study of intrinsic and extrinsic secondary grain boundary dislocation structure in (001) high angle twist boundaries in MgO; a study of grain boundary dislocations in plane matching grain boundaries; an analysis and review of high angle grain boundaries as sources or sinks for point defects; an analysis and review of grain boundary structure in metals and ceramic oxides; and simulation of the structure of vacancies in high angle grain boundaries. Progress was made: in the development of a model for diffusion induced grain boundary migration; and the determination of the mechanism for grain boundary diffusion in metals.

  18. Grain boundary engineering for structure materials of nuclear reactors

    SciTech Connect

    Tan, Lizhen; Allen, Todd R.; Busby, Jeremy T.

    2013-03-29

    Grain boundary engineering (GBE), primarily implemented by thermomechanical processing, is an effective and economical method of enhancing the properties of polycrystalline materials. Among the factors affecting grain boundary character distribution, literature data showed definitive effect of grain size and texture. GBE is more effective for austenitic stainless steels and Ni-base alloys compared to other structural materials of nuclear reactors, such as refractory metals, ferritic and ferritic–martensitic steels, and Zr alloys. Furthermore, GBE has shown beneficial effects on improving the strength, creep strength, and resistance to stress corrosion cracking and oxidation of austenitic stainless steels and Ni-base alloys.

  19. Grain-boundary dissociation by the emission of stacking faults

    NASA Astrophysics Data System (ADS)

    Rittner, J. D.; Seidman, D. N.; Merkle, K. L.

    1996-02-01

    A range of <110> symmetric tilt grain boundaries (GB's) are investigated in several fcc metals with simulations and high-resolution electron microscopy. Boundaries with tilt angles between 50.5° and 109.5° dissociate into two boundaries 0.6 to 1.1 nm apart. The dissociation takes place by the emission of stacking faults from one boundary that are terminated by Shockley partials at a second boundary. This is a general mode of GB relaxation for low stacking fault energy metals. The reasons for the occurrence of this relaxation mode are discussed using the theory of GB dislocations.

  20. Modelling of grain boundary dynamics using amplitude equations

    NASA Astrophysics Data System (ADS)

    Hüter, Claas; Neugebauer, Jörg; Boussinot, Guillaume; Svendsen, Bob; Prahl, Ulrich; Spatschek, Robert

    2017-07-01

    We discuss the modelling of grain boundary dynamics within an amplitude equations description, which is derived from classical density functional theory or the phase field crystal model. The relation between the conditions for periodicity of the system and coincidence site lattices at grain boundaries is investigated. Within the amplitude equations framework, we recover predictions of the geometrical model by Cahn and Taylor for coupled grain boundary motion, and find both {<100\\rangle} and {<110\\rangle} coupling. No spontaneous transition between these modes occurs due to restrictions related to the rotational invariance of the amplitude equations. Grain rotation due to coupled motion is also in agreement with theoretical predictions. Whereas linear elasticity is correctly captured by the amplitude equations model, open questions remain for the case of nonlinear deformations.

  1. 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.

  2. Electronic structure studies of nanocrystalline diamond grain boundaries

    SciTech Connect

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

    1999-11-29

    Diamond growth from hydrogen-poor plasmas results in diamond structures that are profoundly different from conventionally CVD-grown diamond. High concentration of carbon dimers in the microwave plasma results in a high rate of heterogeneous renucleation leading to formation of nanocrystalline diamond with a typical grain size of 3--10 nm. Therefore, up to 10% of carbon atoms are located in the grain boundaries. In this paper the authors report on density-functional based tight-binding molecular dynamics calculations of the structure of a {Sigma}13 twist (100) grain boundary in diamond. Beginning with a coincidence site lattice model, simulated annealing of the initial structure was performed at 1,500 K followed by relaxation toward lower temperatures. About one-half of the carbons in the grain boundary are found to be three-coordinated. Coordination numbers, bond length and bond angle distributions are analyzed and compared to those obtained in previous studies.

  3. Microstructural Modeling of Intergranular Fracture in Tricrystals With Random Low- and High-Angle Grain Boundaries

    NASA Astrophysics Data System (ADS)

    Bond, David M.; Zikry, Mohammed A.

    2017-03-01

    Intergranular (IG) fracture behavior near triple junctions (TJs) in f.c.c. tricrystals with a variety of grain boundary (GB) misorientations has been investigated. Based on a dislocation-density GB interaction scheme, critical fracture conditions were coupled to evolving dislocation-density pileups and local stresses by using a dislocation-density-based crystalline plasticity formulation within a nonlinear finite-element framework to elucidate the effects of local GB structure, dislocation-GB interactions, and misorientations on IG crack propagation in f.c.c. crystalline materials. Tricrystals with low-angle GBs had higher fracture toughness than tricrystals with high-angle GBs. In TJs with a combination of random low- and high-angle GBs, the formation of dislocation-density pileups in the high-angle GB led to IG crack propagation along the high-angle GB rather than along the low-angle GB. These predictions, which are consistent with experimental observations, indicate that fracture behavior near TJs is controlled by highly local, evolving, and interrelated events, such as dislocation-density pileups and GB misorientations.

  4. 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.

  5. Grain Boundary Sliding in Ultra-fine Grained 5083 Aluminium Alloy

    NASA Astrophysics Data System (ADS)

    Sung, Ming-Je

    Quantitative measurement and analysis of grain boundary sliding in Ultra-fine grained 5083 Aluminium by AFM was conducted at 623K. The grain size of as received cryomilled Ultra-fine Grained Aluminium was characterized by AFM and TEM, and the average was founded to be about 300nm. Ion beam polishing / etching technology was used to reveal grain boundaries for AFM characterization. The vertical offset of grain boundary sliding was measured by comparing pre-defoemation and post-deformation AFM images. By analyzing these measurements, the contribution of grain boundary sliding to the total strain was estimated as 22% - 52% at a strain rate of 10 -4 /sec -5x10-2/sec. It was demonstrated that the relatively low value of the contribution of grain boundary sliding to the total strain is most likely the result of testing under experimental condition that favor the dominance of region I ( low stress) of the sigmoidal behavior characterizing high strain rate superplasticity, which was previously reported.

  6. Microchemical characterization of grain boundaries in irradiated steels

    SciTech Connect

    Walmsley, J.; Spellward, P.; Fisher, S.; Jenssen, A.

    1995-12-31

    Field Emission Gun Scanning Transmission Electron Microscopy and Auger Electron Spectroscopy have been used to characterize grain boundaries in unirradiated and neutron-irradiated type 304 stainless steel. Both techniques are used to give compositional information with nanometer-scale spatial resolution at and around grain boundaries. Irradiation induced changes in grain boundary nanochemistry from the solution treated starting condition are described. Initial segregation of Cr at boundaries is seen to develop through an intermediate ``side-lobe`` distribution, seen clearly at an intermediate dose of {approximately}10{sup 21}n/cm{sup 2}, to Cr depletion at higher dose of {approximately} 10{sup 22}n/cm{sup 2}. Thin foil analysis suggests a considerably higher grain boundary phosphorus level in the intermediate dose material than is measured by fracture surface analysis. For the high dose material the two techniques produce consistent phosphorus levels when comparison is made using experience gained from dual examinations of other steels. It is suggested that in the medium dose material fracture occurs along the plane of minimum chromium arising from the ``side-lobe`` Cr distribution so that the surface exposed by fracture is several nanometers away from the true grain boundary.

  7. Thermally driven grain boundary migration and melting in Cu.

    PubMed

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

    2015-02-07

    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}.

  8. 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}.

  9. 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. PMID:27570327

  10. Measurements of grain boundary properties in nanocrystalline ceramics

    SciTech Connect

    Chiang, Y.M.; Smyth, I.P.; Terwilliger, C.D. . Dept. of Materials Science and Engineering); Petuskey, W.T. . Dept. of Chemistry); Eastman, J.A. )

    1990-11-01

    The advent of nanocrystalline ceramics prepared by a variety of solution-chemical and vapor deposition methods offers a unique opportunity for the determination grain boundary properties by bulk'' thermodynamic methods. In this paper we discuss results from two types of measurements on model nanocrystalline ceramics. The first is a solution thermodynamic measurement of the activity of nanocrystalline SiC in polycarbosilane-derived silicon carbide fibers (Nicalon). Structural studies have shown that Nicalon consists of well-ordered cubic ({beta} or 3C polytype) SiC grains separated by a very thin grain boundary layer (<1 nm thick) containing the oxygen. The physical properties and chemical reactivity of these fibers are distinctly different from that of bulk silicon carbide. Direct measurement of the alloy composition and analysis of the microstructure has allowed the dissolution reaction to be identified and a lower limit for the SiC activity in the nanocrystalline form to be determined. A second method of measuring grain boundary properties we have investigated for nanocrystalline Si and TiO{sub 2} is high temperature calorimetry. In appropriate samples the grain boundary enthalpy can be measured through the heat evolved during grain growth. Preliminary results on nanocrystalline Si prepared by the recrystallization of amorphous evaporated films and on TiO{sub 2} condensed from the vapor phase are discussed. 29 refs., 3 figs., 1 tab.

  11. Pipe and grain boundary diffusion of He in UO2

    DOE PAGES

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

    2016-10-12

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

  12. Radiation-induced grain boundary segregation in austenitic stainless steels

    SciTech Connect

    Bruemmer, S.M.; Charlot, L.A.; Vetrano, J.S.; Simonen, E.P.

    1994-11-01

    Radiation-induced segregation (RIS) to grain boundaries in Fe-Ni-Cr-Si stainless alloys has been measured as a function of irradiation temperature and dose. Heavy-ion irradiation was used to produce damage levels from 1 to 20 displacements per atom (dpa) at temperatures from 175 to 550{degrees}C. Measured Fe, Ni, and Cr segregation increased sharply with irradiation dose (from G to 5 dpa) and temperature (from 175 to about 350{degrees}C). However, grain boundary concentrations did not change significantly as dose or temperatures were further increased. Although interfacial compositions were similar, the width of radiation-induced enrichment or depletion profiles increased consistently with increasing dose or temperature. Impurity segregation (Si and P) was also measured, but only Si enrichment appeared to be radiation-induced. Grain boundary Si peaked at levels approaching 10 at% after irradiation doses to 10 dpa at an intermediate temperature of 325{degrees}C. No evidence of grain boundary silicide precipitation was detected after irradiation at any temperature. Equilibrium segregation of P was measured in the high-P alloys, but interfacial concentration did not increase with irradiation exposure. Comparisons to reported RIS in neutron-irradiated stainless steels revealed similar grain boundary compositional changes for both major alloying and impurity elements.

  13. Molecular dynamics simulations of grain boundaries in thin nanocrystalline silicon films

    SciTech Connect

    Berman, G.P.; Doolen, G.D.; Mainieri, R.; Campbell, D.K.; Luchnikov, V.A. |

    1997-10-01

    Using molecular dynamics simulations, the grain boundaries in thin polycrystalline silicon films (considered as promising material for future nanoelectronic devices) are investigated. It is shown that in polysilicon film with randomly oriented grains the majority of grain boundaries are disordered. However, some grains with small mutual orientation differences can form extended crystalline patterns. The structure of the grain boundaries satisfies the thermodynamical criterion. The majority of atoms in the grain boundaries are tetrahedrally coordinated with the nearest neighbors, even though the grain boundaries are disordered. The grain boundary matter is characterized as an amorphous phase with a characteristic tetragonality value.

  14. Magnetic anisotropy of grain boundaries in nanocrystalline Ni

    NASA Astrophysics Data System (ADS)

    Bian, Q.; Niewczas, M.

    2017-01-01

    Temperature-dependent magnetic anisotropy due to grain boundaries in nanocrystalline Ni has been studied by simulating experimental magnetization data with the stochastic Landau-Lifshitz-Gilbert theory. In the model the grain boundary magnetic anisotropy energy is expressed as the sum of the uniaxial anisotropy and the cubic anisotropy, characterized by Kua and Kca anisotropy constants. By comparing the calculated magnetization with the experimental magnetization measurements at finite temperatures, the values of Kua and Kca can be determined. For nanocrystalline Ni it is found that with increasing temperature Kua decreases and Kca increases. At low temperatures Kua dominates the grain boundary anisotropy energy, whereas Kca is very small and it can be neglected. At room temperature Kua and Kca are of the same order with the corresponding ratio Kua /Kca ≈ 1.9 , both coefficients are much larger than the magnetocrystalline anisotropy constant.

  15. Properties of grain boundary networks in the NEEM ice core

    NASA Astrophysics Data System (ADS)

    Binder, Tobias; Weikusat, Ilka; Freitag, Johannes; Svensson, Anders; Wagenbach, Dietmar; Garbe, Christoph; Kipfstuhl, Sepp

    2013-04-01

    The microstructure along the entire NEEM ice core (North-West Greenland, 2537 m length) drilled in 2008-2011 has been analyzed based on a large data set of sublimation groove images. The sublimated surface of vertical section series (six consecutive 6 x 9 cm2 sections in steps of 20 m - in total about 800 images) have been scanned by a Large Area Scanning Macroscope. In these cross-section images 10-15 μm wide grain boundary grooves and air bubbles appear dark, whereas the inside of grains appears gray (further developed by [1]). A dedicated method of automatic image analysis has recently been developed to extract and parameterize the grain boundary networks of this set [2]. In contrast to the microstructure obtained from thin sections between crossed polarizers in transmitted light, sublimation groove images in reflected light allow to include small grains (equivalent radius of 65 μm) in the size distribution. It has become possible to extract continuous curvature values of grain boundaries, an estimate of the lower bound of the stored strain energy and the dislocation density. In this contribution we give an overview on profiles of different calculated parameters related to deformation and recrystallization mechanisms. In older glaciological studies the value of the lower cut-off for grain sizes considered for calculation of a mean grain size has been arbitrary. We suggest to compare different definitions of the lower cut-off in the size. With respect to the important question which processes are dominating the grain size evolution in the late- to middle-Holocene, high sensitivity to the definition of this cut-off has been found [3]. Between 250 m and 1000 m depth the curvature of grain boundaries steadily increases and grains become more irregularly shaped which correlates with increasing pressure of air bubbles. In the NEEM ice core the depth of the transition from air bubbles to clathrate hydrates clearly can be separated from the depth where the transition

  16. (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.

  17. Relaxation dynamics of a system with a grain boundary

    NASA Astrophysics Data System (ADS)

    Abraham, D. B.; Mustonen, Ville; Wood, A. J.

    2004-12-01

    Recently an interesting phase transition scenario in the context of a planar Ising system with a grain boundary was revealed [Abraham , Phys. Rev. Lett. 93, 076101 (2004)]. In this paper we study in more detail the relaxation dynamics of this system and show how the grain boundary acts as a guide spatially confining matter transport. This is done by performing simulations using the continuous time Monte Carlo algorithm with Kawasaki dynamics. We also set up the problem as a solid-on-solid model and formulate corresponding Langevin equations for the dynamics in two cases, with and without matter conservation.

  18. Complete grain boundaries from incomplete EBSD maps: the influence of segmentation on grain size determinations

    NASA Astrophysics Data System (ADS)

    Heilbronner, Renée; Kilian, Ruediger

    2017-04-01

    Grain size analyses are carried out for a number of reasons, for example, the dynamically recrystallized grain size of quartz is used to assess the flow stresses during deformation. Typically a thin section or polished surface is used. If the expected grain size is large enough (10 µm or larger), the images can be obtained on a light microscope, if the grain size is smaller, the SEM is used. The grain boundaries are traced (the process is called segmentation and can be done manually or via image processing) and the size of the cross sectional areas (segments) is determined. From the resulting size distributions, 'the grain size' or 'average grain size', usually a mean diameter or similar, is derived. When carrying out such grain size analyses, a number of aspects are critical for the reproducibility of the result: the resolution of the imaging equipment (light microscope or SEM), the type of images that are used for segmentation (cross polarized, partial or full orientation images, CIP versus EBSD), the segmentation procedure (algorithm) itself, the quality of the segmentation and the mathematical definition and calculation of 'the average grain size'. The quality of the segmentation depends very strongly on the criteria that are used for identifying grain boundaries (for example, angles of misorientation versus shape considerations), on pre- and post-processing (filtering) and on the quality of the recorded images (most notably on the indexing ratio). In this contribution, we consider experimentally deformed Black Hills quartzite with dynamically re-crystallized grain sizes in the range of 2 - 15 µm. We compare two basic methods of segmentations of EBSD maps (orientation based versus shape based) and explore how the choice of methods influences the result of the grain size analysis. We also compare different measures for grain size (mean versus mode versus RMS, and 2D versus 3D) in order to determine which of the definitions of 'average grain size yields the

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

    NASA Astrophysics Data System (ADS)

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

    2016-12-01

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

  20. 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.

  1. 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.

  2. Effects of grain size and boundary structure on the dynamic tensile response of copper

    NASA Astrophysics Data System (ADS)

    Escobedo, J. P.; Dennis-Koller, D.; Cerreta, E. K.; Patterson, B. M.; Bronkhorst, C. A.; Hansen, B. L.; Tonks, D.; Lebensohn, R. A.

    2011-08-01

    Plate impact experiments have been carried out to examine the influence of grain boundary characteristics on the dynamic tensile response of Cu samples with grain sizes of 30, 60, 100, and 200 μm. The peak compressive stress is ˜1.50 GPa for all experiments, low enough to cause an early stage of incipient spall damage that is correlated to the surrounding microstructure in metallographic analysis. The experimental configuration used in this work permits real-time measurements of the sample free surface velocity histories, soft-recovery, and postimpact examination of the damaged microstructure. The resulting tensile damage in the recovered samples is examined using optical and electron microscopy along with micro x-ray tomography. The free surface velocity measurements are used to calculate spall strength values and show no significant effect of the grain size. However, differences are observed in the free surface velocity behavior after the pull-back minima, when reacceleration occurs. The magnitude of the spall peak and its acceleration rate are dependent upon the grain size. The quantitative, postimpact, metallographic analyses of recovered samples show that for the materials with grain sizes larger than 30 μm, the void volume fraction and the average void size increase with increasing grain size. In the 30 and 200 μm samples, void coalescence is observed to dominate the void growth behavior, whereas in 60 and 100 μm samples, void growth is dominated by the growth of isolated voids. Electron backscatter diffraction (EBSD) observations show that voids preferentially nucleate and grow at grain boundaries with high angle misorientation. However, special boundaries corresponding to Σl (low angle, < 5 °) and Σ3 (˜60 ° <111> misorientation) types are more resistant to void formation. Finally, micro x-ray tomography results show three dimensional (3D) views of the damage fields consistent with the two dimensional (2D) surface observations. Based on these

  3. Grain boundary flux penetration and resistivity in large grain niobium sheet

    NASA Astrophysics Data System (ADS)

    Lee, P. J.; Polyanskii, A. A.; Gurevich, A.; Squitieri, A. A.; Larbalestier, D. C.; Bauer, P. C.; Boffo, C.; Edwards, H. T.

    2006-07-01

    Kneisel, Ciovati, Myneni and co-workers at TJNAF have recently fabricated two superconducting cavities from the center of a large grain Nb billet manufactured by CBMM. Both cavities had excellent properties with one attaining an accelerating gradient of 45 MV/m (2 K) after a 48 h and 120 °C bake [P. Bauer et al., An investigation of the properties of BCP niobium for superconducting RF cavities, in: K.-J. Kim, C., Eyberger (Eds.), Proceedings of the Pushing the Limits of RF Superconductivity workshop, Argonne National Laboratory Report ANL-05/10, March 2005, pp. 84-93]. An investigation is underway to use magneto-optical (MO) imaging to observe the flux penetration behavior of a sheet sliced from this billet. The large grain size (some larger than 50 mm) allowed us to isolate multiple bi-crystals and tri-crystals. In the first stage of the present study we have taken the as-received sheet (RRR ∼280), which has been etched to reveal the grain structure. By magneto-optical examination we observed preferential flux penetration at some grain boundaries of a bi-crystal where the grain boundary was almost perpendicular to the sample surface and there was <1 μm surface step across the boundary. At other grain boundaries, with large steps or where the grain boundaries were not normal to the surface, we observed no preferential flux penetration. Preliminary transport measurements on a bi-crystal showed greater normal state resistance and lower superconducting critical current at the grain boundary.

  4. 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

  5. Anelastic relaxations associated with local disordering in grain boundaries

    NASA Astrophysics Data System (ADS)

    Cheng, Bolin; Ge, Tingsui

    1993-04-01

    Internal friction and micro-creep measurements were performed with high-purity Al bamboo-crystal specimens. The relaxation strength was found to decrease with the decrease of the temperature of measurement and became zero at about 0.4 T sub m, (T sub m being melting temperature). This reflects the occurrence of local disordering in the bamboo boundary region at this temperature. This result conforms to the picture of grain boundary disordering constructed by atomic simulation studies.

  6. 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.

  7. 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.

  8. Electrical conduction of intrinsic grain and grain boundary in Mn-Co-Ni-O thin film thermistors: Grain size influence

    NASA Astrophysics Data System (ADS)

    He, L.; Ling, Z. Y.

    2011-11-01

    Mn1.85Co0.3Ni0.85O4 (MCN) thin films with pure spinel phase and different grain size were prepared on Al2O3 substrates by chemical deposition method. Temperature dependent ac impedance spectroscopy was employed to analyze the grain size influence on the electrical conduction of intrinsic grain and grain boundary (GB) in MCN thin films. The conduction mechanisms of grain and GB both followed the small-polaron hopping model. It was found that the hopping types of GB (nearest-neighbor-hopping (NNH)) and grain (a transition from variable-range-hopping (VRH) to NNH) were not affected by the grain size, while the resistance, characteristic temperature, and activation energy of grain and GB were affected by the grain size in varying degrees. Additionally, the mechanisms concerning the dependence of electrical conduction of grain and GB on the grain size of MCN thin films were discussed in detail. These studies will also provide a comprehensive understanding of the conduction behaviors of a system with mixed NNH and VRH.

  9. Fe Segregation Effects on Grain Boundary Migration in Al

    NASA Astrophysics Data System (ADS)

    Mendelev, Mikhail; Srolovitz, David; Ackland, Graeme; Han, Seungwu

    2004-03-01

    We investigate the effect of Fe impurities on grain boundary migration in Al. We fit a new interatomic potential to experimental data and our first principles results. This potential is validated by comparing simulated and experimental liquid Al-Fe alloy structure factors. This potential was used to simulate boundary migration in pure Al. The boundary velocity vs. driving force data at several temperatures were used to extract the boundary mobility and the activation energy for boundary migration. The activation energy was found to be at least an order of magnitude smaller than that obtained from experiment. This discrepancy is presumably associated with impurities in the Al samples. Therefore, we examined the effect of Fe on boundary migration in Al by determining the heat of segregation and the Fe diffusivity in Al as input to the Cahn-Lücke-Stüwe analytical impurity drag model. This analysis showed that even extremely small quantities of Fe (less than 1 ppm) in Al can reduce the grain boundary mobility by two orders of magnitude at T=723 K and even more at lower T, consistent with the extant experimental data.

  10. Grain-boundary unzipping by oxidation in polycrystalline graphene

    NASA Astrophysics Data System (ADS)

    Alexandre, Simone; Lucio, Aline; Nunes, Ricardo

    2011-03-01

    The need for large-scale production of graphene will inevitably lead to synthesis of the polycrystalline material [1,2]. Understanding the chemical, mechanical, and electronic properties of grain boundaries in graphene polycrystals will be crucial for the development of graphene-based electronics. Oxidation of this material has been suggested to lead to graphene ribbons, by the oxygen-driven unzipping mechanism. A cooperative-strain mechanism, based on the formation of epoxy groups along lines of parallel bonds in the hexagons of graphene's honeycomb lattice, was proposed to explain the unzipping effect in bulk graphene In this work we employ ab initio calculations to study the oxidation of polycrystalline graphene by chemisorption of oxygen at the grain boundaries. Our results indicate that oxygen tends to segregate at the boundaries, and that the unzipping mechanism is also operative along the grain boundaries, despite the lack of the parallel bonds due to the presence of fivefold and sevenfold carbon rings along the boundary core. We acknowledge support from the Brazilian agencies: CNPq, Fapemig, and INCT-Materiais de Carbono.

  11. Grain Boundary Diffusion in Copper Nanocrystals under Tensile Stress

    NASA Astrophysics Data System (ADS)

    Crosby, Kevin

    2003-03-01

    Recent experiments on the microstructure of copper thin films suggest that the Σ 3 twin grain boundary accounts for roughly 42% of all high angle boundaries. As grain boundaries provide high-mobility paths for mass-transport, diffusion near grain boundaries is a significant obstacle in integrated circuit technologies. Typically, in ultra-large scale integrated circuit (ULSIC) technologies, copper interconnects are under large tensile stresses (hundreds of MPa) due to thermal mismatch with an underlying substrate or overlying passivation layer. Using embedded atom potentials, I have examined diffusion near the Σ 3 <111> twin boundary for a range of applied strains. The effective, strain-dependent activation enthalpy for diffusion is computed and compared with a generalized Fick-type relation for diffusivity due to vacancy migration in elastic media under tensile strain. The analytic model predicts an exponential dependence of diffusivity on strain of the form D(ɛ)=D(0)(1+ɛ)^2 e^αɛ/kT, where ɛ is the tensile strain component, D(0) is the usual Arrhenius diffusivity, and α is proportional to the vacancy formation energy.

  12. 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.

  13. Monte Carlo simulation of the kinetics of decomposition and the formation of precipitates at grain boundaries of the general type in dilute BCC Fe-Cu alloys

    NASA Astrophysics Data System (ADS)

    Kar'kin, I. N.; Kar'kina, L. E.; Korzhavyi, P. A.; Gornostyrev, Yu. N.

    2017-01-01

    The kinetics of decomposition of a polycrystalline Fe-Cu alloy and the formation of precipitates at the grain boundaries of the material have been investigated theoretically using the atomistic simulation on different time scales by (i) the Monte Carlo method implementing the diffusion redistribution of Cu atoms and (ii) the molecular dynamics method providing the atomic relaxation of the crystal lattice. It has been shown that, for a small grain size ( D 10 nm), the decomposition in the bulk of the grain is suppressed, whereas the copper-enriched precipitates coherently bound to the matrix are predominantly formed at the grain boundaries of the material. The size and composition of the precipitates depend significantly on the type of grain boundaries: small precipitates (1.2-1.4 nm) have the average composition of Fe-40 at % Cu and arise in the vicinity of low-angle grain boundaries, while larger precipitates that have sizes of up to 4 nm and the average composition of Fe-60 at % Cu are formed near grain boundaries of the general type and triple junctions.

  14. Grain boundary distribution and texture in ultrafine-grained copper produced by severe plastic deformation

    SciTech Connect

    Mishin, O.V. |; Gertsman, V.Y. |; Valiev, R.Z.; Gottstein, G.

    1996-10-01

    Ultrafine-grained (UFG), i.e., nano- and submicrocrystalline materials have attracted great attention in recent years. This interest is caused by the unusual mechanical and physical properties of these materials. The extremely high volume fraction of grain boundaries (GBs) and triple junctions in UFG materials contribute to their unusual properties. However, other important parameters describing polycrystalline aggregate, namely, grain boundary misorientation and character distributions have not yet been studied in UFG materials, though they are conceived to influence mechanical and physical properties as well. Some studies indicated that mainly high-angle GBs were formed during severe plastic deformation; however, no direct proof of this suggestion has been obtained so far. The current paper deals with a statistical study of GB distributions and texture in UFG-materials. Pure copper was chosen for this study, since many results on microstructure and properties of the ultrafine-grained state produced in this material are available.

  15. Sample Preparation Techniques for Grain Boundary Characterization of Annealed TRISO-Coated Particles

    SciTech Connect

    Dunzik-Gougar, M. L.; van Rooyen, I. J.; Hill, C. M.; Trowbridge, T.; Madden, J.; Burns, J.

    2016-08-25

    Crystallographic information about chemical vapor deposition layers of silicon carbide (SiC) is essential to understanding layer performance, especially when the layers are in non planar geometries, such as spherical. We performed electron Back Scatter Diffraction (EBSD) analysis of spherical SiC layers using a different approach to sample focus ion beam milling technique to avoid the negative impacts of traditional sample polishing and to address the need of very small samples of irradiated materials for analysis. Mechanical and chemical grinding and polishing of sample surfaces can introduce lattice strains and result in unequal removal of SiC and surrounding layers of different material due to the hardness differences of these materials. The nature of layer interfaces is thought to play a key role in performance of the SiC; therefore, analysis of representative samples at these interfacial areas is crucial. In work reported here, a focused ion beam (FIB) was employed in a novel manner to prepare a more representative sample for EBSD analysis from TRISO layers free of effects introduced by mechanical and chemical preparation methods. In addition, the difficulty of handling neutron irradiated microscopic samples such as those analyzed in this work has been simplified with pre tilted mounting stages. Our study showed that although the average grain size of samples may be similar, the grain boundary characteristics may differ significantly. It was also found that low angle grain boundaries, comprises 25% in the FIB-prepared sample vs only 1-2% in the polished sample measured in the same particle. From this study it was determined that results of FIB prepared sample will provide more repeatable results, as the role of sample preparation is eliminated.

  16. Sample Preparation Techniques for Grain Boundary Characterization of Annealed TRISO-Coated Particles

    DOE PAGES

    Dunzik-Gougar, M. L.; van Rooyen, I. J.; Hill, C. M.; ...

    2016-08-25

    Crystallographic information about chemical vapor deposition layers of silicon carbide (SiC) is essential to understanding layer performance, especially when the layers are in non planar geometries, such as spherical. We performed electron Back Scatter Diffraction (EBSD) analysis of spherical SiC layers using a different approach to sample focus ion beam milling technique to avoid the negative impacts of traditional sample polishing and to address the need of very small samples of irradiated materials for analysis. Mechanical and chemical grinding and polishing of sample surfaces can introduce lattice strains and result in unequal removal of SiC and surrounding layers of differentmore » material due to the hardness differences of these materials. The nature of layer interfaces is thought to play a key role in performance of the SiC; therefore, analysis of representative samples at these interfacial areas is crucial. In work reported here, a focused ion beam (FIB) was employed in a novel manner to prepare a more representative sample for EBSD analysis from TRISO layers free of effects introduced by mechanical and chemical preparation methods. In addition, the difficulty of handling neutron irradiated microscopic samples such as those analyzed in this work has been simplified with pre tilted mounting stages. Our study showed that although the average grain size of samples may be similar, the grain boundary characteristics may differ significantly. It was also found that low angle grain boundaries, comprises 25% in the FIB-prepared sample vs only 1-2% in the polished sample measured in the same particle. From this study it was determined that results of FIB prepared sample will provide more repeatable results, as the role of sample preparation is eliminated.« less

  17. 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).

  18. Influence of ohmic grain boundaries in ZnO varistors

    SciTech Connect

    Bartkowiak, M.; Mahan, G.D. |; Modine, F.A.; Alim, M.A.

    1996-01-01

    A realistic model of transport properties of zinc oxide varistors is constructed from two-dimensional Voronoi networks and studied via computer simulations. In agreement with experimental microcontact measurements made on individual junctions, the networks are assumed to contain randomly distributed microjunctions of two types: (1) electrically active with highly nonlinear current-voltage ({ital I}-{ital V}) characteristics and (2) ohmic, i.e., with linear {ital I}-{ital V} characteristics. Effects of the ohmic grain boundaries in the network are simulated for various concentrations and resistivities. Shapes of the simulated {ital I}-{ital V} characteristics and current dependence of the coefficient of nonlinearity of the network are in good agreement with those experimentally observed for thin varistor samples and in the measurements employing various surface electrode patterns. It is found that the breakdown voltage of the networks increases with the number of the ohmic grain boundaries, except when their resistivity is so low that it becomes comparable with that of the ZnO grains. The maximal value of the coefficient of nonlinearity of the network is shown to be insensitive to the presence of the ohmic grain boundaries, regardless of their resistivity and concentration. {copyright} {ital 1996 American Institute of Physics.}

  19. 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.

  20. Studies on grain-boundary effects of ferroelectric polycrystals

    NASA Astrophysics Data System (ADS)

    Jayabal, K.; Arockiarajan, A.; Sivakumar, S. M.; Sansour, C.

    2008-07-01

    The aim of this paper is to study the nonlinear dissipative effects of ferroelectric polycrystals based on firm thermodynamics principles. The developed micro-mechanically motivated model is embedded into an electromechanically coupled finite element formulation. In this framework, each domain is represented by a single finite element, and initial dipole directions are randomly oriented so that the virgin state of the particular bulk ceramics of interest reflects an un-poled material. Thermodynamically consistent energy criterion based on Gibbs free energy is adopted for the initiation of domain switching processes. The so-called grain-boundary effects, that is the constraint imposed by the surrounding grains on a grain at its boundary is incorporated in this model by means of micro-macromechanically motivated concept. In the expression for the driving force, an additional term is incorporated based on the change in Gibbs free energy of the neighboring grains for the particular switching domain/grain of interest. To study the overall bulk ceramics behavior, straightforward volume averaging techniques are applied. The simulated numerical results show appreciable improvement in modeling the nonlinear response for ferroelectrics subjected to various loading aspects compared with the experimental data from the literature.

  1. Grain-boundary free energy via thermodynamic integration

    NASA Astrophysics Data System (ADS)

    Lusk, Mark T.; Fellinger, Michael R.; Beale, Paul D.

    2006-02-01

    In a previous publication by Lusk and Beale [Phys. Rev. E 69, 026117 (2004)], fluctuating cell (FC) theory was used to estimate the free energy of symmetric tilt grain boundaries in an assembly of nearly hard disks. The FC method is much faster than the more traditional thermodynamic integration, but the accuracy of the algorithm has not been assessed in association with persistent defect structures. This motivated the present work wherein the FC free energies are compared directly with the data obtained via thermodynamic integration from an Einstein crystal to an assembly of hard disks. This comparison is made over the range of possible misorientations for symmetric tilt boundaries and indicates that the FC method gives quantitatively accurate estimates for grain-boundary free energy. We also demsonstrate that the FC approximation is quantitatively accurate at determining the free-energy contribution of each particle whether in the bulk or the grain boundary. The FC calculation is about two orders of magnitude faster than a full thermodynamic integration. This approach may offer a numerically efficient means of estimating the free energy of persistent defect structures to greater accuracy than is afforded by the quasiharmonic and local harmonic approximations.

  2. Microwave surface resistance of superconductors with grain boundaries

    NASA Astrophysics Data System (ADS)

    Mawatari, Yasunori

    2005-02-01

    Microwave-field distribution, dissipation, and surface impedance are theoretically investigated for superconductors with laminar grain boundaries (GBs). In the present theory we adopt the two-fluid model for intragrain transport current in the grains, and the Josephson-junction model for intergrain tunneling current across GBs. Results show that the surface resistance Rs nonmonotonically depends on the critical current density Jcj at GB junctions, and Rs for superconductors with GBs can be smaller than the surface resistance Rs0 for ideal homogeneous superconductors without GBs.

  3. 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

  4. 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.

  5. 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.

  6. Elastic Stiffness of Grain Boundary Scars and Dislocation Dynamics

    NASA Astrophysics Data System (ADS)

    Shin, Homin; Bowick, Mark

    2006-03-01

    We analytically calculate the stiffness of finite-length grain boundaries (scars) on a spherical crystal within the continuum elasticity theory. The scar is composed of an isolated disclination with +1 topological charge together with a finite number of dislocations. We determine the elastic free energy of a single finite-grain boundary scar by considering interacting defects, such as Disclination-Disclination (D-D), Disclination-dislocation (D-d), and dislocation-dislocation (d-d). The harmonic potential binding dislocations to the scar is obtained by determining the free energy of a single dislocation perturbed away from its equilibrium position. The elastic spring constants so obtained are compared to experimental data on dislocation dynamics [1]. We conclude with some comments on interstitial dynamics. [1] Lipowsky, P., Bowick, M. J., Meinke, J. H., Nelson, D. R. and Bausch, A. R. Nature Mater. 4, 407-411 (2005).

  7. 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.

  8. Grain Boundaries in the Cuprate Superconductors: Tapes and Tunneling Spectroscopy

    SciTech Connect

    Shim, H.; Chaudhari, P.

    2010-03-01

    Grain boundaries in the high temperature superconducting cuprates have played a central role in their development for practical applications and in the fundamental understanding of the nature of superconductivity in these materials. Tapes for energy use, SQUIDS, symmetry of the wavefunction, Qbits, applications related to the AC Josephson effect, and tunneling spectroscopy are some areas of current research. In this brief paper, the authors first summarize what we know about what limits the critical current densities of tapes and suggest a few experiments to further understand these limits to critical current densities and, secondly, discuss the use of grain boundary for carrying out tunneling spectroscopy in optimally doped La{sub 1.84}Sr{sub 0.16}CuO{sub 4} (LSCO). This includes new data and comparisons with theory and experiments. The background material and review were presented at the EUCAS 09 conference in Dresden as one of the plenary talks and are available from the authors.

  9. Specific Grain Boundary Resistivity Measurements in Thin Film Copper Bicrystals

    SciTech Connect

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

    2009-01-01

    A technique to estimate the specific grain boundary resistivity contribution in Cu lines using nanoscale four-probe STM measurements across thin film bamboo grain boundaries is presented. FIB milling of evaporated copper films was utilized to create Cu lines of various widths (400-4 microns). BSE and OIM microscopy was used to characterize the microstructure and texture of annealed Cu films containing these lines. Preliminary measurements using a fixed probe spacing with the four-probe STM technique indicated the sensitivity of the technique to detect variations in resistances along the length of the line though conversion to resistivities resulted in abnormally high values likely caused by material redeposition and/or Ga ion impregnation during FIB milling.

  10. Strain-induced conductance modulation in graphene grain boundary.

    PubMed

    Kumar, S Bala; Guo, Jing

    2012-03-14

    Grain boundaries (GBs) are ubiquitous in polycrystalline graphene materials obtained by various growth methods. It has been shown previously that considerable electrical transport gap can be opened by grain boundaries. On the other hand, polycrystalline graphene with GBs is an atomically thin membrane that can sustain extraordinary amount of strain. Here, by using atomistic quantum transport numerical simulations, we examine modulation of electrical transport properties of graphene GBs. The results indicate the modulation of transport gap and electrical conductance strongly depends on the topological structure of the GB. The transport gap of certain GBs can be significantly widened by strain, which is useful for improving the on-off ratio in potential transistor applications and for applications as monolayer strain sensors.

  11. Investigation of Copper Segregation to the S5(310)/[001] Symmetric Tilt Grain Boundary (STGB) in Aluminum

    SciTech Connect

    Plitzko, J.M.; Campbell, G.H.; King, W.E.; Foiles, S.M.

    1999-11-15

    The {Sigma}5 (310)/[001] symmetric tilt grain boundary (STGB) in the face centered cubic (FCC) metal aluminum with 1at% copper has been studied. The model grain boundary has been fabricated by ultra-high vacuum diffusion bonding of alloy single crystals. The segregation of the copper has been encouraged by annealing the sample after bonding at 200 C. TEM samples of this FCC-material were prepared with a new low voltage ion mill under very low angles. The atomic structure of the {Sigma}5 (310)/[001] STGB for this system was modeled with electronic structure calculations. These theoretical calculations of this interface structure indicate that the Cu atoms segregate to distinct sites at the interface. High resolution electron microscopy (HRTEM) and analytical electron microscopy including electron energy spectroscopic imaging and X-ray energy dispersive spectrometry have been used to explore the segregation to the grain boundary. The HRTEM images and the analytical measurements were performed using different kinds of microscopes, including a Philips CM300 FEG equipped with an imaging energy filter. The amount of the segregated species at the interface was quantified in a preliminary way. To determine the atomic positions of the segregated atoms at the interface, HRTEM coupled with image simulation and a first attempt of a holographic reconstruction from a through-focal series have been used.

  12. Grain orientations and grain boundaries in tungsten nonotendril fuzz grown under divertor-like conditions

    DOE PAGES

    Parish, Chad M.; Wang, Kun; Doerner, Russel P.; ...

    2016-09-19

    We grew nanotendril “fuzz” on tungsten via plasma exposure and performed transmission Kikuchi diffraction (tKD) in scanning electron microscopy of isolated nanotendrils. 900 °C, 1023 He/m2sec, 4 × 1026 He/m2 exposure of tungsten produced a deep and fully developed nanotendril mat. tKD of isolated nanotendrils indicated that there was no preferred crystallographic direction oriented along the long axes of the tendrils, and the grain boundary character showed slightly preferential orientations. In conclusion, tendril growth is sufficiently non-equilibrium to prevent any preference of growth direction to manifest measurably, and that new high-angle boundaries (with new grains and grain-growth axes) nucleate randomlymore » along the tendrils during growth.« less

  13. Grain orientations and grain boundaries in tungsten nonotendril fuzz grown under divertor-like conditions

    SciTech Connect

    Parish, Chad M.; Wang, Kun; Doerner, Russel P.; Baldwin, Matthew J.

    2016-09-19

    We grew nanotendril “fuzz” on tungsten via plasma exposure and performed transmission Kikuchi diffraction (tKD) in scanning electron microscopy of isolated nanotendrils. 900 °C, 1023 He/m2sec, 4 × 1026 He/m2 exposure of tungsten produced a deep and fully developed nanotendril mat. tKD of isolated nanotendrils indicated that there was no preferred crystallographic direction oriented along the long axes of the tendrils, and the grain boundary character showed slightly preferential orientations. In conclusion, tendril growth is sufficiently non-equilibrium to prevent any preference of growth direction to manifest measurably, and that new high-angle boundaries (with new grains and grain-growth axes) nucleate randomly along the tendrils during growth.

  14. Grain orientations and grain boundaries in tungsten nonotendril fuzz grown under divertor-like conditions

    SciTech Connect

    Parish, Chad M.; Wang, Kun; Doerner, Russel P.; Baldwin, Matthew J.

    2016-09-19

    We grew nanotendril “fuzz” on tungsten via plasma exposure and performed transmission Kikuchi diffraction (tKD) in scanning electron microscopy of isolated nanotendrils. 900 °C, 1023 He/m2sec, 4 × 1026 He/m2 exposure of tungsten produced a deep and fully developed nanotendril mat. tKD of isolated nanotendrils indicated that there was no preferred crystallographic direction oriented along the long axes of the tendrils, and the grain boundary character showed slightly preferential orientations. In conclusion, tendril growth is sufficiently non-equilibrium to prevent any preference of growth direction to manifest measurably, and that new high-angle boundaries (with new grains and grain-growth axes) nucleate randomly along the tendrils during growth.

  15. 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

  16. 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.

  17. 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.

  18. Reduced Grain Boundary Mobility and the Sintering of Molybdenum.

    DTIC Science & Technology

    1984-04-01

    rate of nickel activated molybdenum is further increased by 67% with the silica additions. The sintered material exl’Ibits a higher density and finer...molybdenum activated with nickel, and two levels of silica in activated molybdenum. The as-consolidated materials containing nickel were 100% dense...34, Sicence of Sintering, 1983, vol. 15, pp. 27-42. T. S. Wei and R. M. German, "The Pore-Grain Boundary Interaction in Intermediate Stage Sintering

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

    PubMed

    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.

  20. 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.

  1. Formation of porous grain boundaries in polycrystalline silicon thin films

    NASA Astrophysics Data System (ADS)

    Kageyama, Yasuyuki; Murase, Yoshie; Tsuchiya, Toshiyuki; Funabashi, Hirofumi; Sakata, Jiro

    2002-06-01

    Unique polycrystalline silicon (poly-Si) thin films, which were permeable to a concentrated hydrofluoric acid solution through their porous grain boundaries, were investigated to elucidate the formation mechanism of their microstructure. 0.1-μm-thick permeable poly-Si thin films were made through processes of amorphous silicon film formation by low pressure chemical vapor deposition, successive postannealing for crystallization, and excess phosphorus diffusion by a phosphorus oxichloride predeposition. At the grain boundaries, porous microstructures were formed after the films were cleaned in an SC1 solution (a 1:1:5 mixture of NH4OH:H2O2:H2O at 80 °C for 10 min), whereas segregated soluble precipitates observed by a field emission secondary electron microscope were present before the SC1 cleaning. Auger electron microscope revealed that the surface of the precipitates mainly consist of silicon (˜80 at. %) and oxygen (˜20 at. %). As a result of transmission electron microscope observation, it is concluded that enhancement of silicon atom mobility by the phosphorus doping process induced consequent segregation of the soluble precipitates at the grain boundaries.

  2. 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.

  3. 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).

  4. Grain and grain-boundary critical currents in coated conductors with noncorrelating YBa2Cu3O7 and substrate grain-boundary networks

    NASA Astrophysics Data System (ADS)

    Palau, A.; Puig, T.; Obradors, X.; Feenstra, R.; Gapud, A. A.; Specht, E. D.; Feldmann, D. M.; Holesinger, T. G.

    2006-03-01

    The superconducting grain-boundary (GB) network of coated conductors (CCs) is usually assumed to be a replica of the substrate network. In this letter, we analyze IBAD and RABITS CCs, where such replica either do or do not exist. We have analyzed the effect of GB overgrowth on the critical currents by quantifying the average superconducting grain size and determining the intragrain and grain-boundary critical current densities, JcG and JcGB. We have employed a recently developed inductive methodology enabling the simultaneous determination of these three parameters. We show that the percolative JcGB may be reduced by 50% if the GB networks do not correlate, while JcG and the grain pinning properties appear unaffected.

  5. In situ investigation of liquid Ga penetration in Al bicrystal grain boundaries: grain boundary wetting or liquid metal embrittlement?

    SciTech Connect

    Ludwig, W. . E-mail: wolfgang.ludwig@insa-lyon.fr; Pereiro-Lopez, E.; Bellet, D.

    2005-01-03

    The phenomenon of grain boundary penetration (GBP) of liquid Ga along grain boundaries (GB) of Al bicrystals is investigated by synchrotron radiation X-ray microradiography. From the three different types of bicrystals studied, only the one with the highest GB energy showed GBP in the absence of applied external stress. In situ observations of the penetration process reveal a linear propagation of the penetration front, accompanied by a continuous thickening of the wedge-shaped Ga layer in the GB. The experimental results demonstrate that GBP kinetics are strongly influenced by very weak levels of stress and tend to indicate that such stresses may be a prerequisite for the formation of nanometric penetration layers.

  6. 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.

  7. On the grain boundary statistics in metals and alloys susceptible to annealing twinning

    SciTech Connect

    Gertsman, V.Y. . Dept. of Mechanical Engineering Russian Academy of Sciences, Ufa . Inst. for Metals Superplasticity Problems); Tangri, K. . Dept. of Mechanical Engineering); Valiev, R.Z. . Inst. for Metals Superplasticity Problems)

    1994-06-01

    Grain boundary distribution which includes grain boundary character distribution (i.e. distribution of boundaries by the reciprocal density of coincidence sites [Sigma]) as well as distribution of boundaries by misorientation angles and axes is an important parameter describing polycrystalline microstructure. Numerous experimental data on grain boundary distribution in low stacking fault energy f.c.c. materials that are susceptible to annealing twinning have been analyzed and it has been established that there is a certain stable grain boundary distribution characterized by the dominance of [Sigma]3[double prime] boundaries in all statically recrystallized materials of this class. Computer modeling based on the assumption that multiple twinning is the main process controlling structure formation has confirmed this conclusion. It has been also found that distribution of lengths of different types of grain boundaries is more sensitive to the stacking fault energy and treatment of the material. Relation between grain boundary distributions and grain orientation distributions has been studied both experimentally and by computer modeling. It has been established that the grain boundary distribution is not completely determined by texture but is only influenced by it, because the grain boundary spectrum is primarily dependent on the orientation correlations which may exist between various crystallites of a polycrystal. Control of grain boundary distributions by means of various treatments has been demonstrated and possibilities of grain boundary design for improving the bulk properties of polycrystalline materials are discussed.

  8. Effect of the severe plastic deformation temperature on the diffusion properties of the grain boundaries in ultrafine-grained metals

    NASA Astrophysics Data System (ADS)

    Chuvil'deev, V. N.; Myshlyaev, M. M.; Nokhrin, A. V.; Kopylov, V. I.; Lopatin, Yu. G.; Pirozhnikova, O. E.; Piskunov, A. V.; Semenycheva, A. V.; Bobrov, A. A.

    2017-05-01

    A model is proposed to explain the effect of the severe plastic deformation (SPD) temperature on the diffusion properties of the grain boundaries in ultrafine-grained (UFG) metals and alloys. It is shown that an increase in the SPD temperature in UFG metals leads to an increase in the activation energy of grainboundary diffusion from (3-5) k B T m, which corresponds to the diffusion parameters of nonequilibrium grain boundaries, to (8-10) k B T m, which corresponds to the diffusion parameters of equilibrium grain boundaries ( k B is the Boltzmann constant, T m is the melting temperature). The dependence of the activation energy of grain-boundary diffusion on the SPD temperature is found to be determined by the kinetics of the competing processes of defect accumulation at grain boundaries and the diffusion accommodation of defects.

  9. 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.

  10. Microstructural changes in beta-silicon nitride grains upon crystallizing the grain-boundary glass

    NASA Technical Reports Server (NTRS)

    Lee, William E.; Hilmas, Gregory E.

    1989-01-01

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

  11. UO2 Grain Growth: Developing Phase Field Models for Pore Dragging, Solute Dragging and Anisotropic Grain Boundary Energies

    SciTech Connect

    Ahmed, K.; Tonks, M.; Zhang, Y.; Biner, B.

    2016-09-28

    A detailed phase field model for the effect of pore drag on grain growth kinetics was implemented in MARMOT. The model takes into consideration both the curvature-driven grain boundary motion and pore migration by surface diffusion. As such, the model accounts for the interaction between pore and grain boundary kinetics, which tends to retard the grain growth process. Our 2D and 3D simulations demonstrate that the model capture all possible pore-grain boundary interactions proposed in theoretical models. For high enough surface mobility, the pores move along with the migrating boundary as a quasi-rigid-body, albeit hindering its migration rate compared to the pore-free case. For less mobile pores, the migrating boundary can separate from the pores. For the pore-controlled grain growth kinetics, the model predicts a strong dependence of the growth rate on the number of pores, pore size, and surface diffusivity in agreement with theroretical models. An evolution equation for the grain size that includes these parameters was derived and showed to agree well with numerical solution. It shows a smooth transition from boundary-controlled kinetics to pore-controlled kinetics as the surface diffusivity decreases or the number of pores or their size increases. This equation can be utilized in BISON to give accurate estimate for the grain size evolution. This will be accomplished in the near future. The effect of solute drag and anisotropy of grain boundary on grain growth will be investigated in future studies.

  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. 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.

  14. 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.

  15. 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

  16. Physics of grain boundaries in polycrystalline photovoltaic semiconductors

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

    Thin-film solar cells based on polycrystalline Cu(In,Ga)Se2 (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.

  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. Energetics of vacancy segregation to [100] symmetric tilt grain boundaries in bcc tungsten

    PubMed Central

    Chen, Nanjun; Niu, Liang-Liang; Zhang, Ying; Shu, Xiaolin; Zhou, Hong-Bo; Jin, Shuo; Ran, Guang; Lu, Guang-Hong; Gao, Fei

    2016-01-01

    The harsh irradiation environment poses serious threat to the structural integrity of leading candidate for plasma-facing materials, tungsten (W), in future nuclear fusion reactors. It is thus essential to understand the radiation-induced segregation of native defects and impurities to defect sinks, such as grain boundaries (GBs), by quantifying the segregation energetics. In this work, molecular statics simulations of a range of equilibrium and metastable [100] symmetric tilt GBs are carried out to explore the energetics of vacancy segregation. We show that the low-angle GBs have larger absorption length scales over their high-angle counterparts. Vacancy sites that are energetically unfavorable for segregation are found in all GBs. The magnitudes of minimum segregation energies for the equilibrium GBs vary from −2.61 eV to −0.76 eV depending on the GB character, while those for the metastable GB states tend to be much lower. The significance of vacancy delocalization in decreasing the vacancy segregation energies and facilitating GB migration has been discussed. Metrics such as GB energy and local stress are used to interpret the simulation results, and correlations between them have been established. This study contributes to the possible application of polycrystalline W under irradiation in advanced nuclear fusion reactors. PMID:27874047

  19. Energetics of vacancy segregation to [100] symmetric tilt grain boundaries in bcc tungsten

    NASA Astrophysics Data System (ADS)

    Chen, Nanjun; Niu, Liang-Liang; Zhang, Ying; Shu, Xiaolin; Zhou, Hong-Bo; Jin, Shuo; Ran, Guang; Lu, Guang-Hong; Gao, Fei

    2016-11-01

    The harsh irradiation environment poses serious threat to the structural integrity of leading candidate for plasma-facing materials, tungsten (W), in future nuclear fusion reactors. It is thus essential to understand the radiation-induced segregation of native defects and impurities to defect sinks, such as grain boundaries (GBs), by quantifying the segregation energetics. In this work, molecular statics simulations of a range of equilibrium and metastable [100] symmetric tilt GBs are carried out to explore the energetics of vacancy segregation. We show that the low-angle GBs have larger absorption length scales over their high-angle counterparts. Vacancy sites that are energetically unfavorable for segregation are found in all GBs. The magnitudes of minimum segregation energies for the equilibrium GBs vary from ‑2.61 eV to ‑0.76 eV depending on the GB character, while those for the metastable GB states tend to be much lower. The significance of vacancy delocalization in decreasing the vacancy segregation energies and facilitating GB migration has been discussed. Metrics such as GB energy and local stress are used to interpret the simulation results, and correlations between them have been established. This study contributes to the possible application of polycrystalline W under irradiation in advanced nuclear fusion reactors.

  20. Energetics of vacancy segregation to [100] symmetric tilt grain boundaries in bcc tungsten.

    PubMed

    Chen, Nanjun; Niu, Liang-Liang; Zhang, Ying; Shu, Xiaolin; Zhou, Hong-Bo; Jin, Shuo; Ran, Guang; Lu, Guang-Hong; Gao, Fei

    2016-11-22

    The harsh irradiation environment poses serious threat to the structural integrity of leading candidate for plasma-facing materials, tungsten (W), in future nuclear fusion reactors. It is thus essential to understand the radiation-induced segregation of native defects and impurities to defect sinks, such as grain boundaries (GBs), by quantifying the segregation energetics. In this work, molecular statics simulations of a range of equilibrium and metastable [100] symmetric tilt GBs are carried out to explore the energetics of vacancy segregation. We show that the low-angle GBs have larger absorption length scales over their high-angle counterparts. Vacancy sites that are energetically unfavorable for segregation are found in all GBs. The magnitudes of minimum segregation energies for the equilibrium GBs vary from -2.61 eV to -0.76 eV depending on the GB character, while those for the metastable GB states tend to be much lower. The significance of vacancy delocalization in decreasing the vacancy segregation energies and facilitating GB migration has been discussed. Metrics such as GB energy and local stress are used to interpret the simulation results, and correlations between them have been established. This study contributes to the possible application of polycrystalline W under irradiation in advanced nuclear fusion reactors.

  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. Creep cavitation and grain boundary structure in type 304 stainless steel

    SciTech Connect

    Don, J.; Majumdar, S.

    1986-05-01

    Grain boundary cavitation in Type 304 stainless steel under creep loading was investigated. Scanning electron microscopy observations showed that cavitation varied among different grain boundaries even when similarly oriented to stress direction. Changes in cavitation were also observed across twin boundaries intersecting a grain boundary facet. The correlation between cavity density and boundary structure was characterized by high voltage electron microscopy and Kikuchi patterns. The results are analyzed in the light of modern grain boundary models. In general, cavities were found on most random high-angle boundaries, whereas coincident site lattice (CSL) boundaries tended to resist cavitation. Of the total boundaries (excluding twins), 53% were CSL boundaries; this percentage greatly exceeds available theoretical predictions based on random grain orientation.

  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. Microstructural Aspects of Grain Boundary Bulge in a Dynamically Recrystallized Mg-Al-Zn Alloy

    NASA Astrophysics Data System (ADS)

    Sun, D. K.; Chang, C. P.; Kao, P. W.

    2010-07-01

    Microstructural features of grain boundary bulging have been studied in a dynamically recrystallized (DRXed) Mg-Al-Zn alloy. Unidirectional compression was used to deform the specimens to different strains at 473 K (200 °C). Microstructural characterization of the deformed specimens was performed by using both scanning electron microscopy and transmission electron microscopy (TEM). From the present results, it is suggested that in AZ31 Mg alloy, the DRXed grain is developed from grain boundary bulging. After a grain boundary segment starts to bulge, a bridging dislocation wall forms and anchors the bulged grain boundary. During further deformation, the misorientation of this bridging wall gradually increases, then transforms into a grain boundary, and a DRXed grain forms. Electron backscattered diffraction was used to study the orientation relationship between bulges/DRXed grains and the parent grains, and no special orientation relationship was found between them.

  5. Effect of crystal orientation on grain boundary migration and radiation-induced segregation

    NASA Astrophysics Data System (ADS)

    Hashimoto, N.; Eda, Y.; Takahashi, H.

    1996-12-01

    FeCrNi, NiAI and NiSi alloys were electron-irradiated using a high voltage electron microscope (1 MeV), and in situ observations of the structural evolution and micro-chemical analysis were carried out. During the irradiation, the grain boundaries in the irradiated region migrated, while no grain boundary migration occurred in the unirradiated area. The occurrence of boundary migration depended on the orientation relationship of the boundary interfaces. Grain boundary migration took place in FeCrNi and NiSi alloys with large crystal orientation difference between the two grains across a grain boundary. In Ni-AI, however, the grain boundary migration did not occur. The solute segregation was caused at grain boundary under irradiation and this segregation behavior was closely related to solute size, namely the concentrations of undersized Ni and oversized Cr elements in FeCrNi alloy increased and reduced at grain boundary, respectively. The same dependence of segregation on the solute size was derived in NiSi and NiAl alloys, in which Si and A1 solutes are undersized and oversized elements, respectively. Therefore, Si solute enriched and Al solute depleted at grain boundary. From the present segregation behavior, it is suggested that the flow of point defects into the boundary is the cause of grain boundary migration.

  6. 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.

  7. Oxidation embrittlement of grain boundaries in nickel alloys

    SciTech Connect

    Gendron, T.S.; Cleland, R.D.; Newman, R.C.

    1995-09-01

    Intergranular oxidation-embrittlement of Alloy 600 has been studied by surface analysis of fractured thin foils pre-exposed to hydrogenated steam at 400 C. The results are believed to be relevant to primary-water stress corrosion cracking in nuclear power plants. Earlier work had shown that pre-exposure to this environment caused several micrometers of intergranular failure during subsequent straining. This cracking had none of the characteristics of hydrogen embrittlement and could be due to oxidation of chromium and/or carbon at the grain boundaries, or to ingress of a monolayer of oxygen. New results show that an oxide phase of chromium does indeed penetrate but most of the cracking seems to be due to oxygen segregation. Sulfur was also found on the fractured boundaries.

  8. 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.

  9. TEM in situ deformation study of the interaction of lattice dislocations with grain boundaries in metals

    SciTech Connect

    Lee, T.C.; Robertson, I.M.; Birnbaum, H.K. )

    1990-01-01

    The passage of dislocations across grain boundaries in metals has been studied by using the in situ TEM deformation technique. A detailed analysis of the interaction of glissile matrix dislocations with grain-boundary dislocations has been performed. The results show that the dislocations piled-up at the grain boundary can: (1) be transferred directly through the grain boundary into the adjoining grain; (2) be absorbed and transformed into extrinsic grain-boundary dislocations; (3) be accommodated in the grain boundary, followed by the emission from the grain boundary of a matrix dislocation; and (4) be ejected back into their original grain. To predict which slip system is favorable for slip transfer, three criteria have been considered, namely: (1) the angle between the lines of intersection of the incoming and outgoing slip lanes with the grain boundary, this should be as small as possible; (2) the resolved shear stress acting on the possible slip systems in the adjoining grain, this should be large and (3) the magnitude of the Burgers vector of the extrinsic dislocations left at the grain boundary following emission of dislocations, this should be a minimum. The Burgers vector of the generated dislocation is dictated primarily by condition (3).

  10. Grain-boundary chemistry and intergranular corrosion in alloy 825

    SciTech Connect

    Pan, Y.M.; Dunn, D.S.; Cragnolino, G.A.; Sridhar, N.

    2000-04-01

    Alloy 825, a former candidate material for radioactive high-level waste containers, was investigated to assess its thermal stability and the time-temperature conditions for sensitization. Alloy specimens with a carbon content of 0.01 wt pct in the mill-annealed (MA) and solution-annealed (SA) conditions were studied after thermal exposure to temperatures ranging from 600 C to 800 C for periods of up to 1000 hours. Sensitization was evaluated by using corrosion tests that were correlated to grain-boundary chemistry analyses. Sensitized microstructures were found to contain M{sub 23}C{sub 6}-type carbides and a chromium-depleted region in the vicinity of the grain boundaries. Thermal aging at 700 C for 100 hours resulted in the highest sensitization. While heat treatment at 640 C showed a progressive development of sensitization with time, healing was found to occur after aging at 800 C for 100 hours. The degree of sensitization, quantified by an equivalent chromium-depleted-zone size, correlates well with the corrosion rate in the nitric acid test. Thermodynamic models were used to calculate the interfacial chromium concentration, chromium depletion profile, and the depleted-zone width. Comparisons between experimental measurements and model calculations indicate that reliable prediction depends on the selection of key model parameters.

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

    PubMed

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

    2014-04-09

    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.

  12. 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.

  13. Possible model of an antiferroelectric twist grain boundary phase

    SciTech Connect

    Meier, J. G.; Carlsson, T.; Rudquist, P.; Lagerwall, S. T.; Nobili, M.; Brunet, M.

    2007-07-15

    Using x-ray and optical methods we have probed the structural organization of an antiferroelectric twist grain boundary phase (TGBC{sub a}) lying between the regular antiferroelectric smectic-C (SmC{sub a}{sup *}) and the smectic-Q (SmQ) or isotropic phase. We find that the twist axis is everywhere perpendicular to the local smectic layer normal and that the helical superstructure is incommensurate with the smectic layer structure. The twist grain boundaries consist of a periodic lattice of alternating +1/2 and -1/2 dispirations, i.e., unit screw dislocations in combination with half unit disclinations. The molecular tilt plane is alternatingly parallel and perpendicular to the twist axis. We find that the optically measured tilt angle in the SmC{sub a}{sup *} phase is smaller than that measured by x rays, which is the opposite to what is found in the SmC{sup *} phase. This means that the core part tilts less than the end chains in the SmC{sub a}{sup *} phase, while it tilts more in the SmC{sup *} phase. On entering the TGB phase a clear decrease is measured in the tilt angle. This is explained by the elastic influence from the disclinations, which appear in this phase.

  14. Superfluidity of Grain Boundaries in Solid ^4He

    NASA Astrophysics Data System (ADS)

    Prokofiev, Nikolay; Pollet, Lode; Boninsegni, Massimo; Kuklov, Anatoly; Svistunov, Boris; Troyer, Matthias

    2007-03-01

    Superfluid grain boundaries (GB) were proposed as a plausible scenario of the effect discovered by Kim and Chan, and have now been experimentally observed (at the melting point) by Sasaki, Ishiguro, Caupin, Maris, and Balibar [Science 313, 1098 (2006)]. We report results of large-scale quantum Monte Carlo simulations (up to 14000 atoms) of GB in ^4He crystals at the melting pressure, as well as deep inside the solid phase. We find that generically GB are superfluid, with transition temperatures about ˜ 1 K--0.5 K (we estimate the maximum Tc at about 1.50(5) K). At the melting point, the density of particles in the GB is slightly higher than that of a crystal and the GB width is about 3 interatomic spacings. We also observe insulating grain boundaries which typically occur at special orientations of the two crystallites. By simulating GB in direct contact with the superfluid liquid and observing that the system of two liquid-solid and one solid-solid interfaces is mechanically stable we prove that the phenomenon of GB-superfluidity is not related to the close vicinity of the melting line.

  15. 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

  16. 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.

  17. Highly conductive grain boundaries in copper oxide thin films

    SciTech Connect

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

    2016-06-21

    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 Cu{sub 2}O, 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 Cu{sub 2}O 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 Cu{sub 2}O 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.

  18. 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.

  19. 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.

  20. 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

  1. Effect of the grain boundary on the evolution of deformation in a bicrystal

    SciTech Connect

    Ziegler, A; Campbell, G H; Kumar, M; Stolken, J S

    2004-09-08

    The role of grain boundary constraint in strain localization and concomitant constitutive response was examined by performing a series of uniaxial compression tests on a tantalum bicrystal. Tantalum single crystals were diffusion bonded to form a (011) 90 twist boundary that was compressed along the common [011] direction. The plastic deformation resulted in the creation of deformation bands away from the highly constraining grain boundary, resembling those bands known from single crystal plastic deformation. Near the grain boundary, such deformation band formation could not be detected. Instead a distinctive pattern of crystal lattice rotation was observed that filled a rather large volume (several millimeters in size) around the bicrystal grain boundary. The internal deformation band structure as well as the crystal lattice rotation pattern near the bicrystal grain boundary were characterized and found to give greater rates of work hardening in the neighborhood of the grain boundary.

  2. Modelling of grain boundary effects in nanocrystalline/multicrystalline silicon heterojunction solar cells

    NASA Astrophysics Data System (ADS)

    Farrokh-Baroughi, Mahdi; Sivoththaman, Siva

    2006-07-01

    Heterojunction solar cells formed by nanocrystalline silicon films on fine-grained multicrystalline silicon substrates are simulated in the presence of grain boundaries. The effects of grain boundaries on the dark and illuminated current-voltage (I-V) characteristics and spectral response (SR) of heterojunction (HJ) solar cells are assessed using 1D and 2D device simulations. The grain boundary in fine-grained multicrystalline silicon is modelled in two ways: as a defective surface with continuous defect distribution throughout the bandgap, and as a hypothetical sheet with a certain recombination velocity for electrons and holes. The SR and I-V characteristics of HJs are exploited to characterize grain boundary effects on the photovoltaic properties of the solar cells and photodetectors. Simulation results show noticeable differences on the dark I-V and SR of on- and off-grain boundary HJs. Grain boundary effects become important when fine-grained multicrystalline substrates are used. Measurement results of tiny test structures fabricated on the grain boundary show consistently inferior dark I-V and SR characteristics compared to those fabricated away from the grain and allow us to quantify the recombination at the grain boundary.

  3. Application of ab-initio Methods to Grain Boundaries and Point Defects for Poly-CdTe Solar Cells

    NASA Astrophysics Data System (ADS)

    Buurma, Christopher

    CdTe is a material well-suited to solar cell applications due to its 1.5 eV direct bandgap and high optical absorption. To meet energy demands, CdTe solar cells must be produced at a low-cost and with high throughput which often demands the use of non-ideal polycrystalline CdTe. As a result of careful process control, current thin-film poly-CdTe cells have been shown to be somewhat defect tolerant with proven industry success. Yet despite this success poly-CdTe cells are still far from their predicted Shockley-Queisser theoretical limits. The next generation cells must demonstrate higher open-circuit voltages, fill factors, and longer minority carrier lifetimes. Playing a major role in doping, defect migration, carrier recombination, and current transport are 2D extended defects both within grains and between grains as grain boundaries (GBs). A further understanding of these defects is needed which exhibit either high symmetry such as the CSL structures or those mixed or random GBs with low symmetry. Their corresponding formation and electronic behavior will be needed to develop methods to mitigate their effects and instead promote higher doping with less minority carrier recombination. Predictions and guidance on electronic and thermodynamic properties can be obtained from model atomic structures within the framework of ab-initio density-functional theory. Bulk point defect formation energies were determined for comparison to calculations of point defects along GB structures. Model atomic structures of GBs can also be created rapidly and over a wide parameter space using the Grain Boundary Genie code developed for this project. Commonly observed low-angle and special coincident grain boundaries structures were created and a subset relaxed to determine their local strain environment and interfacial energy with for comparison to STEM observations. Additionally, a series of random angle or 'mixed' grain boundaries were created and investigated corresponding to

  4. Achieving Radiation Tolerance through Non-Equilibrium Grain Boundary Structures.

    PubMed

    Vetterick, Gregory A; Gruber, Jacob; Suri, Pranav K; Baldwin, Jon K; Kirk, Marquis A; Baldo, Pete; Wang, Yong Q; Misra, Amit; Tucker, Garritt J; Taheri, Mitra L

    2017-09-25

    Many methods used to produce nanocrystalline (NC) materials leave behind non-equilibrium grain boundaries (GBs) containing excess free volume and higher energy than their equilibrium counterparts with identical 5 degrees of freedom. Since non-equilibrium GBs have increased amounts of both strain and free volume, these boundaries may act as more efficient sinks for the excess interstitials and vacancies produced in a material under irradiation as compared to equilibrium GBs. The relative sink strengths of equilibrium and non-equilibrium GBs were explored by comparing the behavior of annealed (equilibrium) and as-deposited (non-equilibrium) NC iron films on irradiation. These results were coupled with atomistic simulations to better reveal the underlying processes occurring on timescales too short to capture using in situ TEM. After irradiation, NC iron with non-equilibrium GBs contains both a smaller number density of defect clusters and a smaller average defect cluster size. Simulations showed that excess free volume contribute to a decreased survival rate of point defects in cascades occurring adjacent to the GB and that these boundaries undergo less dramatic changes in structure upon irradiation. These results suggest that non-equilibrium GBs act as more efficient sinks for defects and could be utilized to create more radiation tolerant materials in future.

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

    PubMed

    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.

  6. 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.

  7. 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

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

    DOE PAGES

    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

  9. On the relation between creep cavitation and grain boundary orientation. [Cu-Sb

    SciTech Connect

    Yu, K.S.; Nix, W.D.

    1984-02-01

    The purpose of this paper is to study the influence of grain boundary inclination angle on the creep cavitation process. The cavitation rate on a grain boundary facet is expected to depend on its inclination angle, because differently oriented facets have different stress states. Although qualitative observations have been reported occasionally, this problem has not been studied extensively. The process of creep cavitation can be divided into two parts: cavity nucleation and cavity growth. From a theoretical point of view, these processes depend on grain boundary inclination in different ways. It is generally believed that grain boundary sliding is necessary to provide the stress concentrations needed for the nucleation of cavities. The cavity nucleation rate is therefore expected to peak on inclined boundaries, where grain boundary sliding is at a maximum. On the other hand, transverse grain boundaries are more favorable for cavity growth. The higher normal tractions acting on these boundaries provide a steeper chemical potential gradient for diffusive cavity growth. The influence of grain boundary inclination on the creep cavity nucleation and growth rate has been studied using SEM and a stereo microscopy technique in a Cu-Sb alloy. Both were higher on transverse boundaries. A possible explanation for the higher nucleation rate on transverse boundaries by stochastic grain boundary sliding has been proposed.

  10. 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.

  11. 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

  12. 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

  13. 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

  14. REE Diffusion on Quartzite Grain Boundaries: Preliminary Results from Experiments

    NASA Astrophysics Data System (ADS)

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

    2008-12-01

    Two novel experimental configurations were used to characterize REE diffusion along grain boundaries. Both configurations involve juxtaposing a concentrated REE source phase with a synthetic quartzite containing a disseminated sink phase (~5 vol. %). The quartzite was synthesized from a mixture of powdered natural quartz (22-75 μm) fired at 1000 °C and combined with polycrystalline fragments of Dy2O3 or small crystals of synthetic xenotime. These mixtures were annealed for 3 days at 1000 °C and 1GPa in nickel capsules within a piston cylinder apparatus. This produced a ~100 μm grain size quartzite containing dispersed, 10-40 μm Dy2O3 - Dy2SiO5 or xenotime particles. Polished sections of the quartzite containing the Dy-phase were paired with Pr2O3 powder, and those of the xenotime quartzite were coupled with DyPO4 powder. These diffusion couples were run in the piston cylinder at temperatures between 1000 and 1300 °C, 1 GPa pressure, for durations between 1 day and 1 week. In both the quartzite synthesis and diffusion experiments, all materials were prepared to minimize water in the materials. Cathodoluminescence imaging of the run products suggests that that REE diffusion occurs mainly along grain boundaries, with some penetration into the quartz crystals by lattice diffusion. For runs with T >1200 °C, EPMA evaluation of the sink particles reveals a decrease in concentration of the diffusant as a function of distance from the boundary. In the oxide experiments, the penetration of Pr varied from 370 μm at 1300 °C for 24 hours, to 245 μm at 1250 °C for 48 hours, to 150 μm at 1200 °C for 72 hours. In a single phosphate experiment, Dy penetrated to 240 μm at 1300 °C in 6 hours. In both types of experiments, those with T < 1200 °C have thus far failed to show measurable penetration of the diffusant for durations up to a week.

  15. 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

  16. 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

  17. Effect of tube processing methods on the texture and grain boundary characteristics of 14YWT nanostructured ferritic alloys

    SciTech Connect

    Aydogan, E.; Pal, S.; Anderoglu, O.; Maloy, S. A.; Vogel, S. C.; Odette, G. R.; Lewandowski, J. J.; Hoelzer, D. T.; Anderson, I. E.; Rieken, J. R.

    2016-03-08

    In this paper, texture and microstructure of tubes and plates fabricated from a nanostructured ferritic alloy (14YWT), produced either by spray forming followed by hydrostatic extrusion (Process I) or hot extrusion and cross-rolling a plate followed by hydrostatic tube extrusion (Process II) have been characterized in terms of their effects on texture and grain boundary character. Hydrostatic extrusion results in a combination of plane strain and shear deformations which generate low intensity α- and γ-fiber components of {001}<110> and {111}<110> together with a weak ζ-fiber component of {011}<211> and {011}<011>. In contrast, multi-step plane strain deformation by hot extrusion and cross-rolling of the plate leads to a strong texture component of {001}<110> together with a weaker {111}<112> component. Although the total strains are similar, shear dominated deformation leads to much lower texture indexes compared to plane strain deformations. Further, the texture intensity decreases after hydrostatic extrusion of the alloy plate formed by plane strain deformation, due to a lower number of activated slip systems during shear dominated deformation. Finally and notably, hot extruded and cross-rolled plate subjected to plane strain deformation to ~50% engineering strain creates only a modest population of low angle grain boundaries, compared to the much larger population observed following the combination of plane strain and shear deformation of ~44% engineering strain resulting from subsequent hydrostatic extrusion.

  18. Effect of tube processing methods on the texture and grain boundary characteristics of 14YWT nanostructured ferritic alloys

    DOE PAGES

    Aydogan, E.; Pal, S.; Anderoglu, O.; ...

    2016-03-08

    In this paper, texture and microstructure of tubes and plates fabricated from a nanostructured ferritic alloy (14YWT), produced either by spray forming followed by hydrostatic extrusion (Process I) or hot extrusion and cross-rolling a plate followed by hydrostatic tube extrusion (Process II) have been characterized in terms of their effects on texture and grain boundary character. Hydrostatic extrusion results in a combination of plane strain and shear deformations which generate low intensity α- and γ-fiber components of {001}<110> and {111}<110> together with a weak ζ-fiber component of {011}<211> and {011}<011>. In contrast, multi-step plane strain deformation by hot extrusion andmore » cross-rolling of the plate leads to a strong texture component of {001}<110> together with a weaker {111}<112> component. Although the total strains are similar, shear dominated deformation leads to much lower texture indexes compared to plane strain deformations. Further, the texture intensity decreases after hydrostatic extrusion of the alloy plate formed by plane strain deformation, due to a lower number of activated slip systems during shear dominated deformation. Finally and notably, hot extruded and cross-rolled plate subjected to plane strain deformation to ~50% engineering strain creates only a modest population of low angle grain boundaries, compared to the much larger population observed following the combination of plane strain and shear deformation of ~44% engineering strain resulting from subsequent hydrostatic extrusion.« less

  19. Investigations on residual strains and the cathodoluminescence and electron beam induced current signal of grain boundaries in silicon

    SciTech Connect

    Nacke, M.; Allardt, M.; Hieckmann, E.; Weber, J.; Chekhonin, P.; Skrotzki, W.

    2014-04-28

    Cathodoluminescence (CL) and electron beam induced current (EBIC) measurements were used to investigate the optical behavior and electrical activity of grain boundaries (GBs) in coarsely grained silicon. Electron backscatter diffraction (EBSD) was applied for a comprehensive characterization of the structural properties of the high angle and low angle GBs (HAGBs and LAGBs) in the sample. It was found that not only the EBIC but also the panchromatic (pan) CL contrast of Σ3 HAGBs strongly depends on the hkl-type of the boundary plane. At room temperature coherent Σ3 GBs exhibit no significant contrast in the CL or EBIC images, whereas at low temperatures the pan-CL contrast is strong. For incoherent Σ3 GBs, a strong pan-CL and EBIC contrast was observed in the entire temperature range. Only on a LAGB (misorientation angle 4.5°) CL investigations at low temperatures revealed a line with peak position at about (0.82 ± 0.01) eV, usually related to the dislocation associated D1 transition. Cross-correlation EBSD was applied to analyze the strain fields of Σ3 HAGBs as well as of the LAGB. All the components of the local strain tensors were quantitatively determined. The relationship between the extension of the strain field at the LAGB and the spatial D1 intensity distribution is discussed.

  20. Impedance studies on Ca - doped BiFeO3 multiferroic: Role of grain and grain boundary

    NASA Astrophysics Data System (ADS)

    Jethva, Sadaf; Kundalia, Hetal; Vyas, Brinda; Savaliya, Chirag; Udeshi, Malay; Katba, Savan; Kuberkar, D. G.

    2017-05-01

    We report the modifications in the structural and dielectric properties of polycrystalline Bi1-xCaxFeO3 (BCFO) (x = 0.05, 0.10, 0.20) multiferroics understood in the context of grain and grain boundary contribution to the complex impedance and modulus behavior. It is seen that, in BCFO with increase in Ca-concentration, the insulating nature of both, grain and grain boundaries gets enhanced. Analysis of the Nyquist plots confirm the presence of non -Debye type relaxation in all the Ca-doped BCFO samples.

  1. Atomic structure and defect energetics of LiCoO{sub 2} grain boundary

    SciTech Connect

    Lee, Hak-Sung; Park, Chanbum; Oh, Chang-Seok; Lee, Hun-Seok; Seo, HyangIm; Hyun, Yong-Taek; Lee, Dong-Won

    2016-10-15

    Highlights: • We model the sample grain boundary of LiCoO2, one of important Li cathode materials. • Rigid body translation was found the asymmetric GB is more stable than symmetric GB. • The vacancy formation energy of Li and O was estimated with first principles calculations. • This model boundary can help to find a new dopant to improve Li diffusions. - Abstract: An atomic structure of LiCoO{sub 2} model grain boundary, Σ2 [1120](1102), is introduced and grain boundary energies with rigid body translations are investigated systematically to find the most stable interface structures. It is found that the coordinated structures of Co and O in the vicinity of grain boundary are strongly related to grain boundary energy. Examining nonstoichiometry at grain boundary, the defect energetics of Li and O site at grain boundary are estimated. In addition, the effect of grain boundary on Li diffusion is investigated to calculate Li diffusion across grain boundary.

  2. Average widths of grain boundaries in nanophase alloys synthesized by mechanical attrition

    NASA Astrophysics Data System (ADS)

    Fultz, B.; Kuwano, H.; Ouyang, H.

    1995-04-01

    Many binary ferrous alloys were synthesized by mechanical attrition in a high-energy ball mill. X-ray diffractometry and transmission electron microscopy were used to measure grain sizes, which were as small as a few nanometers in several alloys. The nanocrystalline alloys showed new features in their Mössbauer spectra, which we associated with 57Fe atoms at and near grain boundaries. The experimental data on the fraction of 57Fe atoms at and near grain boundaries were correlated to the measured grain sizes to obtain an average width of the grain boundaries. The average grain-boundary widths of the fcc alloys Fe-Mn and Ni-Fe were approximately 0.5 nm, but the average widths of grain boundaries in the bcc alloys Cr-Fe, Mo-Fe, and Fe-Ti were somewhat larger than 1 nm.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. Rheology of twist-grain-boundary-A liquid crystals

    NASA Astrophysics Data System (ADS)

    Sahoo, Rasmita; Ananthaiah, J.; Dabrowski, R.; Dhara, Surajit

    2014-07-01

    We report studies on the rheological properties of a liquid crystalline analog of Abrikosov phase in type-II superconductors known as twist-grain-boundary-A (TGBA) phase. The TGBA phase shows a large apparent yield stress compared to the cholesteric (N*) phase. The storage modulus (G') of the TGBA phase is significantly larger than the loss modulus (G''). The dynamic relaxation measurements indicate a solid-like behavior of N*, TGBA, and smectic-C* phases. The complex shear modulus of the TGBA phase exhibits a power-law behavior G*(ω) ˜ ωα with α ≃0.5. The relative amplitude of G' and G'' at various temperatures indicate that the enhanced elasticity of TGBA phase is due to the structural defects.

  11. Low-angle optical vortex coronagraphic scatterometer.

    PubMed

    Wan, Lingyu; Ruane, Garreth J; Swartzlander, Grover A

    2016-11-01

    The important, but difficult-to-measure zero and low-angle scattering spectrum, as well as the broader angular spectrum, was obtained by use of an optical vortex coronagraphic scatterometer (patent pending). The experimental measurements agreed well with the predictions from the Mie scattering theory. High contrast discrimination allowed us to remove the unscattered coherent illumination, revealing a low-angle superimposed scattered signal.

  12. 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.

  13. 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.

  14. Effects of solutes on dislocation nucleation from grain boundaries

    DOE PAGES

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

    2016-12-27

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

  15. Effects of solutes on dislocation nucleation from grain boundaries

    SciTech Connect

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

    2016-12-27

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

  16. 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.

  17. 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.

  18. Shock-induced migration of Σ3 <110 > grain boundaries in Cu

    NASA Astrophysics Data System (ADS)

    Long, X. J.; Wang, L.; Li, B.; Zhu, J.; Luo, S. N.

    2017-01-01

    Using molecular dynamics simulations, we systematically investigate shock-induced migration of a set of Σ3 <110 >70.53 ° tilt grain boundaries in Cu, including coherent twin boundary, 15 asymmetric tilt grain boundaries (ATGBs), and symmetric incoherent twin boundary (SITB), with inclination angle ( Φ) increasing from 0° to 90°. Grain boundary migration occurs only in ATGBs, via faceting for Φ≤70.53 ° and translation for Φ>70.53 ° (with the 9R phase). Migration magnitude increases with increasing Φ for ATGBs. Migration mode and magnitude depend on the grain boundary structure including SITB orientation and length fraction, and the symmetry of resolved shear stress distribution across a grain boundary.

  19. Effect of Grain Boundary Misorientation on Electromigration in Lead-Free Solder Joints

    NASA Astrophysics Data System (ADS)

    Tasooji, Amaneh; Lara, Leticia; Lee, Kyuoh

    2014-12-01

    Reduction in microelectronic interconnect size gives rise to solder bumps consisting of few grains, approaching a single- or bicrystal grain morphology in C4 bumps. Single grain anisotropy, individual grain orientation, presence of easy diffusion paths along grain boundaries, and the increased current density in these small solder bumps aggravate electromigration. This reduces the reliability of the entire microelectronic system. This paper focuses on electromigration behavior in Pb-free solder, specifically the Sn-0.7 wt.%Cu alloy. We discuss the effects of texture, grain orientation, and grain boundary misorientation angle on electromigration (EM) and intermetallic compound formation in EM-tested C4 bumps. The detailed electron backscatter diffraction (EBSD) analysis used in this study reveals the greater influence of grain boundary misorientation on solder bump electromigration compared with the effect associated with individual grain orientation.

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

    DOE PAGES

    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.

  1. 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.

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

    SciTech Connect

    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.

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

    DOE PAGES

    Marincel, Daniel M.; Zhang, Huairuo; Jesse, Stephen; ...

    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.

  4. 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.

  5. Method for Assessing Grain Boundary Density in High-Strength, High-Toughness Ferritic Weld Metal

    NASA Astrophysics Data System (ADS)

    Lei, Xuanwei; Huang, Jihua; Chen, Shuhai; Zhao, Xingke

    2017-01-01

    A method for measuring peak values on the maxlength-area fraction curve and the perimeter-area fraction curve with morphological photos using Image Pro Plus 6.0 Soft for assessing grain boundary density in high-strength, high-toughness ferritic weld metals is developed. Results show the sizes of the peak values have a tough relationship with grain boundary densities in that a larger peak value stands for a larger grain boundary density. As ferrite transforms into a certain orientation relationship, this semi-empirical method provides handy references for judging the sizes of effective grain boundary densities.

  6. Investigation of segregation of silver at copper grain boundaries by first principles and empirical potential calculations

    NASA Astrophysics Data System (ADS)

    Kiyohara, Shin; Mizoguchi, Teruyasu

    2016-08-01

    Segregation of silver at copper grain boundaries was investigated using theoretical calculations. Empirical potentials for copper-silver alloys were generated to systematically investigate the segregation. The segregation energies of the [001]-axis symmetric tilt Σ5 (210) and Σ25 (430) grain boundaries were calculated, and the most stable segregation sites for silver at these copper grain boundaries were determined. The generated empirical potential was validated by comparing it with that obtained from the first principles calculation. The segregation of silver at copper grain boundaries strongly depends on the open space at the segregation site.

  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. 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

  9. Kinetics and thermodynamics associated with Bi adsorption transitions at Cu and Ni grain boundaries

    SciTech Connect

    Tai, Kaiping; Feng, Lin; Dillon, Shen J.

    2013-05-21

    The grain boundary diffusivity of Au in Cu and Cu-Bi, and Cu in Ni and Ni-Bi are characterized by secondary ion mass spectroscopy depth profiling. Samples are equilibrated in a Bi containing atmosphere at temperatures above and below the onset of grain boundary adsorption transitions, sometimes called complexion transitions. A simple thermo-kinetic model is used to estimate the relative entropic contributions to the grain boundary energies. The results indicate that the entropy term plays a major role in promoting thermally and chemically induced grain boundary complexion transition.

  10. Tunneling Magneto-resistance in grain boundary tailored Fe3O4 nano structured thin films

    NASA Astrophysics Data System (ADS)

    Kumar, Ankit; Behera, Nilamani; Husain, Sajid; Chaudhary, Sujeet; Pandya, Dinesh K.

    2017-05-01

    The pulse DC sputtered nanostructured Fe3O4 thin films have been subjected to hydrocarbon treatment and vacuum annealing to investigate their effect on grain boundaries. Remarkably, this treatment causes a change in the crystallographic structure of the film from polycrystalline to (440) oriented one and enhancement in film conductivity. Hopping conduction mechanism changes to nearest-neighbor hoping above Verwey transition temperature of 110 K on treatment. Treatment also leads to grain boundary modification by incorporation of antiferro defects that inhibit an increase in MR despite enhanced electron conduction across grain boundaries. Our results follow the non-homogeneous grain boundary model.

  11. 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.

  12. 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.

  13. 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.

  14. Measurement of grain boundary composition for X52 pipeline steel

    SciTech Connect

    Wang, J.Q. |; Atrens, A.; Cousens, D.R.; Kelly, P.M.; Nockolds, C.; Bulcock, S.

    1998-10-09

    Analytical electron microscopy was used to measure the composition of grain boundaries (GBs) and interconstituent boundaries (IBs) of X52 pipeline steel using specimens about 40--60 nm in thickness. All elements of interest were examined with the exception of carbon. With this caveat, there was no segregation at proeutectoid ferrite GBs. This indicated that the commonly expected species S and P are not responsible for preferential corrosion of GBs during intergranular stress corrosion cracking of pipeline steels. Manganese was the only species measured to segregate at the IBs. Manganese segregated to the IBs between proeutectoid ferrite and pearlitic cementite, and desegregated from IBs between proeutectoid ferrite and pearlitic ferrite. The pearlitic cementite was Mn rich. There was no Mn segregation at the IBs between pearlitic ferrite and pearlitic cementite. The pattern of Mn segregation could be explained in terms of diffusion in the process zone ahead of the pearlite during the austenite to pearlite transformation and diffusion in the IBs between the proeutectoid ferrite and pearlite.

  15. Multi-phase-field study of the effects of anisotropic grain-boundary properties on polycrystalline grain growth

    NASA Astrophysics Data System (ADS)

    Miyoshi, Eisuke; Takaki, Tomohiro

    2017-09-01

    Numerical studies of the effects of anisotropic (misorientation-dependent) grain-boundary energy and mobility on polycrystalline grain growth have been carried out for decades. However, conclusive knowledge has yet to be obtained even for the simplest two-dimensional case, which is mainly due to limitations in the computational accuracy of the grain-growth models and computer resources that have been employed to date. Our study attempts to address these problems by utilizing a higher-order multi-phase-field (MPF) model, which was developed to accurately simulate grain growth with anisotropic grain-boundary properties. In addition, we also employ general-purpose computing on graphics processing units to accelerate MPF grain-growth simulations. Through a series of simulations of anisotropic grain growth, we succeeded in confirming that both the anisotropies in grain-boundary energy and mobility affect the morphology formed during grain growth. On the other hand, we found the grain growth kinetics in anisotropic systems to follow parabolic law similar to isotropic growth, but only after an initial transient period.

  16. 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.

  17. 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.

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

    DOE PAGES

    Li, C.; Poplawsky, J.; Paudel, N.; ...

    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

  19. Ensembles of gliding grain boundary dislocations in ultrafine grained materials produced by severe plastic deformation

    SciTech Connect

    Nazarov, A.A.

    1997-10-15

    Severe plastic deformation which is now widely used to produce an ultrafine grained (UFG) structure in metals and alloys necessarily leads to the accumulation of interfacial dislocations which arise due to the incompatibilities of strains of neighbor misorientated areas. The most important result of the dislocation storage at grain boundaries (GBs) and associated internal stresses is the fragmentation which at extremely large strains is usually followed by the formation of a very fine highly misorientated granular structure. After deformation the UFG structure must preserve residual dislocation arrays in GBs, since recovery at room temperature is not enough to provide their annihilation. Recently, a hypothesis has been put forward that the internal stresses induced by these arrays are the origin of a number of fundamental properties of UFG materials different from those of coarse grained ones. The author suggested that, in addition, the nonequilibrium dislocation ensembles in GBs were characterized by disordered distribution of dislocations. Thus, three main sources of internal stresses can exist in UFG materials prepared by severe plastic deformation: (1) disordered sessile EGBD arrays, (2) excess density of sessile EGBDs, that is junction disclinations, and (3) arrays of tangential EGBDs. Each of these components can contribute to the experimentally observed elastic strain, excess GB energy and volume expansion in UFG materials.

  20. Determination of grain boundary mobility during recrystallization by statistical evaluation of electron backscatter diffraction measurements

    SciTech Connect

    Basu, I. Chen, M.; Loeck, M.; Al-Samman, T.; Molodov, D.A.

    2016-07-15

    One of the key aspects influencing microstructural design pathways in metallic systems is grain boundary motion. The present work introduces a method by means of which direct measurement of grain boundary mobility vs. misorientation dependence is made possible. The technique utilizes datasets acquired by means of serial electron backscatter diffraction (EBSD) measurements. The experimental EBSD measurements are collectively analyzed, whereby datasets were used to obtain grain boundary mobility and grain aspect ratio with respect to grain boundary misorientation. The proposed method is further validated using cellular automata (CA) simulations. Single crystal aluminium was cold rolled and scratched in order to nucleate random orientations. Subsequent annealing at 300 °C resulted in grains growing, in the direction normal to the scratch, into a single deformed orientation. Growth selection was observed, wherein the boundaries with misorientations close to Σ7 CSL orientation relationship (38° 〈111〉) migrated considerably faster. The obtained boundary mobility distribution exhibited a non-monotonic behavior with a maximum corresponding to misorientation of 38° ± 2° about 〈111〉 axes ± 4°, which was 10–100 times higher than the mobility values of random high angle boundaries. Correlation with the grain aspect ratio values indicated a strong growth anisotropy displayed by the fast growing grains. The observations have been discussed in terms of the influence of grain boundary character on grain boundary motion during recrystallization. - Highlights: • Statistical microstructure method to measure grain boundary mobility during recrystallization • Method implementation independent of material or crystal structure • Mobility of the Σ7 boundaries in 5N Al was calculated as 4.7 × 10{sup –8} m{sup 4}/J ⋅ s. • Pronounced growth selection in the recrystallizing nuclei in Al • Boundary mobility values during recrystallization 2–3 orders of

  1. The interaction of oxygen vacancies with grain boundaries in monoclinic HfO2

    NASA Astrophysics Data System (ADS)

    McKenna, Keith; Shluger, Alexander

    2009-11-01

    The diffusion and segregation of oxygen vacancies near a grain boundary in m-HfO2 is investigated by first principles calculations. We find that both neutral and positive vacancies segregate to the grain boundary. Positive vacancies, which are mobile in the bulk with activation energies for diffusion ˜0.7 eV, have enhanced mobility parallel to the boundary plane but once at the boundary face high barriers to climb out.

  2. Computer simulation study of grain boundary and triple junction distributions in microstructures formed by multiple twinning

    SciTech Connect

    Gertsman, V.Y. |; Tangri, K.

    1995-06-01

    Microstructures formed as a result of multiple twinning have been simulated by means of computer modeling. Grain boundary misorientation (character) and triple junction distributions have been studied with the emphasis on the effect of initial texture and multiple twinning process. Although grain boundary distributions are similar in all the microstructures modeled, sharp initial texture leads to a somewhat enhanced amount of {Sigma}3 boundaries and to a considerable increase in the number of triple junctions containing two {Sigma}3 boundaries. The impact of these parameters on the material susceptibility to intergranular crack propagation has been analyzed and implications for grain boundary engineering has been discussed.

  3. The role of grain boundary sliding on creep deformation characteristics of discontinuous reinforced composites

    SciTech Connect

    Biner, S.B.

    1994-10-01

    In this study, the grain boundary sliding behavior in discontinuous reinforced composites is investigated numerically. Results indicate that the stress enhancement factor for the composite is much larger than the one observed for the matrix material. In the composite, the increase in the strain rates as a result of grain boundary sliding occurs in a wider stress range in comparison to the matrix. It is shown that the experimentally observed large scale triple point grain boundary cavitation in the composites could occur as a result of large grain rotations resulting from grain boundary sliding and evolution of triaxial stress state. Also, the observed larger creep exponent values or stress dependent creep exponent values for the composites may not be explained solely by the mechanism of grain boundary sliding.

  4. Grain boundary oxidation and low-cycle fatigue at elevated temperatures

    NASA Technical Reports Server (NTRS)

    Liu, H. W.; Oshida, Y.

    1988-01-01

    Fatigue life consists of fatigue crack nucleation and propagation periods. In order to predict fatigue life accurately, a methodology for the quantitative assessment of these two fatigue damage processes had to be devised. Grain boundary oxidation penetrates faster than does oxidation within a grain. This faster oxidation penetration causes intergranular fatigue failures at elevated temperatures. Grain boundary oxidation accelerates both crack nucleation and propagation. Grain boundary oxidation kinetics and the statistical distribution of grain boundary oxide penetration depth were measured. Quantitative applications of the grain boundary oxidation kinetics to fatigue crack nucleation and propagation were analyzed. A method, based on the Weibull distribution, of extrapolating the laboratory oxidation data measured with small samples to large engineering structures is presented.

  5. Grain Boundary and Interface Phenomena in Deformed Rocks - Implications for Creep Processes

    NASA Astrophysics Data System (ADS)

    White, J. C.

    2015-12-01

    The scaling of ductile rheology within the lithospheric crust can be examined as the progressive aggregation of point and line defect motion and interaction that culminates in the cooperative behavior of grain boundaries and like interfaces. Even though the role of interfaces in mediating defect motion, and in turn macroscopic ductility, is well recognized, many details of interface structure and function remain unresolved. As a contribution to the latter, grain boundary phenomena studied by transmission electron microscopy are described from different pressure-temperature conditions (greenschist to granulite grade) in concert with the macroscopic deformation response. In generally, the interfaces have important differences from classic models based on metals and simple non-metals. The combination of crystal-chemical complexity and compositional heterogeneity of crustal materials is reflected in grain boundary features that include classic coincident-boundary types, grain boundary ledges, finite width interfaces, grain boundary cavitation, dislocation-diffusion metamorphic effects and intra-/ intercrystalline defect interactions. The need to establish the range of interface phenomena is seen in the fact that grain boundary activity is the primary factor in grain-size sensitive (GSS) flow where grain size is in effect an easily observable proxy for the fractional grain boundary area (volume) of the material.

  6. Grain boundary traction signatures: Quantifying the asymmetrical dislocation emission processes under tension and compression

    NASA Astrophysics Data System (ADS)

    Li, Ruizhi; Chew, Huck Beng

    2017-06-01

    The disruption in crystallographic arrangement of atoms across a grain boundary interface generates local stress fields in the vicinity. Here, we reconstruct the continuum-equivalent grain boundary tractions from local atomic stresses near symmetrical-tilt <110> Ni grain boundaries. We show that the resolved shear stress contribution from the grain boundary tractions, τGB, along active slip-systems either assists or prevents the emission of dislocations, depending on its direction with respect to the resolved shear stress contribution from external loading, τext. When τGB acts in the same direction as τext, Shockley partial dislocations are readily emitted from the boundary once | τGB +τext | exceeds the critical barrier stress for shear-slip. When τGB opposes τext, the higher sustainable stresses in the grain boundary structure instead triggers: (a) emission of dislocations from the bulk, or (b) reconfiguration of the grain boundary atomic structure and subsequent emission of non-Schmid dislocations or formation of extrinsic stacking faults. Our results quantitatively explain the asymmetrical grain boundary dislocation emission processes observed in molecular dynamics (MD) simulations under applied tensile and compressive loads. The relationship between the traction signatures and periodic structural units along the grain boundary is discussed.

  7. 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.

  8. Hydrogen segregation to inclined Σ3 < 110 >twin grain boundaries in nickel

    DOE PAGES

    O’Brien, Christopher J.; Foiles, Stephen M.

    2016-08-04

    Low-mobility twin grain boundaries dominate the microstructure of grain boundary-engineered materials and are critical to understanding their plastic deformation behaviour. The presence of solutes, such as hydrogen, has a profound effect on the thermodynamic stability of the grain boundaries. This work examines the case of a Σ3 grain boundary at inclinations from 0° ≤ Φ ≤ 90°. The angle Φ corresponds to the rotation of the Σ3 (1 1 1) < 1 1 0 > (coherent) into the Σ3 (1 1 2) < 1 1 0 > (lateral) twin boundary. To this end, atomistic models of inclined grain boundaries, utilisingmore » empirical potentials, are used to elucidate the finite-temperature boundary structure while grand canonical Monte Carlo models are applied to determine the degree of hydrogen segregation. In order to understand the boundary structure and segregation behaviour of hydrogen, the structural unit description of inclined twin grain boundaries is found to provide insight into explaining the observed variation of excess enthalpy and excess hydrogen concentration on inclination angle, but the explanatory power is limited by how the enthalpy of segregation is affected by hydrogen concentration. At higher concentrations, the grain boundaries undergo a defaceting transition. In order to develop a more complete mesoscale model of the interfacial behaviour, an analytical model of boundary energy and hydrogen segregation that relies on modelling the boundary as arrays of discrete 1/3 < 1 1 1 > disconnections is constructed. Lastly, the complex interaction of boundary reconstruction and concentration-dependent segregation behaviour exhibited by inclined twin grain boundaries limits the range of applicability of such an analytical model and illustrates the fundamental limitations for a structural unit model description of segregation in lower stacking fault energy materials.« less

  9. Hydrogen segregation to inclined Σ3 < 110 >twin grain boundaries in nickel

    SciTech Connect

    O’Brien, Christopher J.; Foiles, Stephen M.

    2016-08-04

    Low-mobility twin grain boundaries dominate the microstructure of grain boundary-engineered materials and are critical to understanding their plastic deformation behaviour. The presence of solutes, such as hydrogen, has a profound effect on the thermodynamic stability of the grain boundaries. This work examines the case of a Σ3 grain boundary at inclinations from 0° ≤ Φ ≤ 90°. The angle Φ corresponds to the rotation of the Σ3 (1 1 1) < 1 1 0 > (coherent) into the Σ3 (1 1 2) < 1 1 0 > (lateral) twin boundary. To this end, atomistic models of inclined grain boundaries, utilising empirical potentials, are used to elucidate the finite-temperature boundary structure while grand canonical Monte Carlo models are applied to determine the degree of hydrogen segregation. In order to understand the boundary structure and segregation behaviour of hydrogen, the structural unit description of inclined twin grain boundaries is found to provide insight into explaining the observed variation of excess enthalpy and excess hydrogen concentration on inclination angle, but the explanatory power is limited by how the enthalpy of segregation is affected by hydrogen concentration. At higher concentrations, the grain boundaries undergo a defaceting transition. In order to develop a more complete mesoscale model of the interfacial behaviour, an analytical model of boundary energy and hydrogen segregation that relies on modelling the boundary as arrays of discrete 1/3 < 1 1 1 > disconnections is constructed. Lastly, the complex interaction of boundary reconstruction and concentration-dependent segregation behaviour exhibited by inclined twin grain boundaries limits the range of applicability of such an analytical model and illustrates the fundamental limitations for a structural unit model description of segregation in lower stacking fault energy materials.

  10. Hydrogen segregation to inclined Σ3 < 110 >twin grain boundaries in nickel

    SciTech Connect

    O’Brien, Christopher J.; Foiles, Stephen M.

    2016-08-04

    Low-mobility twin grain boundaries dominate the microstructure of grain boundary-engineered materials and are critical to understanding their plastic deformation behaviour. The presence of solutes, such as hydrogen, has a profound effect on the thermodynamic stability of the grain boundaries. This work examines the case of a Σ3 grain boundary at inclinations from 0° ≤ Φ ≤ 90°. The angle Φ corresponds to the rotation of the Σ3 (1 1 1) < 1 1 0 > (coherent) into the Σ3 (1 1 2) < 1 1 0 > (lateral) twin boundary. To this end, atomistic models of inclined grain boundaries, utilising empirical potentials, are used to elucidate the finite-temperature boundary structure while grand canonical Monte Carlo models are applied to determine the degree of hydrogen segregation. In order to understand the boundary structure and segregation behaviour of hydrogen, the structural unit description of inclined twin grain boundaries is found to provide insight into explaining the observed variation of excess enthalpy and excess hydrogen concentration on inclination angle, but the explanatory power is limited by how the enthalpy of segregation is affected by hydrogen concentration. At higher concentrations, the grain boundaries undergo a defaceting transition. In order to develop a more complete mesoscale model of the interfacial behaviour, an analytical model of boundary energy and hydrogen segregation that relies on modelling the boundary as arrays of discrete 1/3 < 1 1 1 > disconnections is constructed. Lastly, the complex interaction of boundary reconstruction and concentration-dependent segregation behaviour exhibited by inclined twin grain boundaries limits the range of applicability of such an analytical model and illustrates the fundamental limitations for a structural unit model description of segregation in lower stacking fault energy materials.

  11. Melting in migmatites associated with sub-grain boundaries in quartz

    NASA Astrophysics Data System (ADS)

    Levine, J.; Mosher, S.

    2010-12-01

    Migmatites from three diverse locations and rock types contain pseudomorphs of melt along sub-grain and grain boundaries, particularly in quartz. This relationship suggests melting preferentially occurs in more strained areas of a crystal lattice, consistent with observations from metallurgy and material science. In metals, ceramics and colloids, it has been demonstrated that melting preferentially occurs on grain boundaries, areas of high dislocation density, and that melting begins in areas that are more highly strained. Molecular dynamics simulations and experiments on colloids show that melting will also occur along sub-grain boundaries if there are no true grain boundaries present. A process known as SIMA (strain-induced melt activation) has been used on Al alloys to create a spherical grain shape, utilizing the fact that melt will preferentially form in high-strain areas, including both grain and sub-grain boundaries. In migmatites, previous work indicates that melt travels along grain boundaries as well as fractures within grains. Experimental work and identification of remnant blebs or pseudomorphs of melt along grain boundaries in natural rocks provides evidence for such transport. Our study of deformed rocks from three areas provides new evidence for melting as well as transport along sub-grain boundaries, particularly in quartz. Granitic gneiss samples from the Llano Uplift, central Texas, are from small-scale shear zones and surrounding country rock. The quartz/K-feldspar grain boundaries commonly have cuspate/serrate edges that are associated with sub-grain boundaries in quartz, and blebs of K-feldspar are found along sub-grain boundaries within quartz grains. The K-feldspar most likely represents pseudomorphs of melt that have migrated into and melted the quartz grain along quartz sub-grain boundaries, creating space for the crystallizing melt. Metapelites from the Wet Mountains of south-central Colorado have undergone partial melting via biotite

  12. Nano-analysis of grain boundary and triple junction transport in nanocrystalline Ni/Cu.

    PubMed

    Reda Chellali, Mohammed; Balogh, Zoltan; Schmitz, Guido

    2013-09-01

    Nanocrystalline materials are distinguished by a high density of structural defects and grain boundaries. Due to the small grain size, a particular defect of the grain boundary topology, the so-called triple junction takes a dominant role for grain growth and atomic transport. We demonstrate by atom probe tomography that triple junctions in nanocrystalline Cu have 100-300 times higher diffusivity of Ni than standard high angle grain boundaries. Also, a previously unexpected systematic variation of the grain boundary width with temperature is detected. The impurity segregation layer at the grain boundaries grows from the 0.7 nm at 563 K to 2.5 nm at 643 K. This variation is clearly not controlled by simple bulk diffusion. Taking this effect into consideration, the activation energies for Ni diffusion in triple junctions and grain boundaries in Cu can be determined to be (83 ± 10) and (120 ± 15) kJ/mol, respectively. Thus, triple junctions are distinguished by considerably lower activation energy with respect to grain boundaries.

  13. Dislocation-grain boundary interactions in Ni sub 3 Al; Effects of structure and chemistry

    SciTech Connect

    Lee, T.C.; Subramanian, R.; Robertson, I.M.; Birnbaum, H.K. . Materials Research Lab.)

    1991-06-01

    This paper reports that one of the critical issues in developing an understanding of the response of Ni{sub 3}Al to stress is the interaction between dislocations and grain boundaries. Even in simple metals this issue is complex, depending as it does on the nature and orientation of the grain boundary and the character of the interacting dislocations. In the case of intermetallic alloys, the issue is even more complex, as the additional factors of grain boundary chemistry, local order, etc. play an important role. This si clearly illustrated in the specific case of Ni{sub 3}Al which exhibits brittle intergranular fracture at low temperatures, except for hypo-stoichiometric alloys containing small amounts of Boron. The B-doped alloy exhibits extensive plastic deformation before undergoing ductile rupture. The effect of B is clearly on the response of grain boundaries to the stresses caused by slip dislocations as both ductile and brittle alloys show extensive slip within the grains prior to fracture. Two mechanism have been proposed to account for this effect of B on the fracture process. In one, it is postulated that B segregation to the grain boundaries increases the cohesive energy of the grain boundaries to the extent that stress concentrations at the boundaries are relieved by initiation of slip rather than fracture. This is consistent with the thermodynamic treatment of fracture as it has been observed that B does segregate more strongly to grain boundaries than to external surfaces.

  14. The effects of grain size distribution on cavity nucleation and creep deformation in ceramics containing viscous grain boundary phase

    SciTech Connect

    Dey, N.; Hsia, K.J.; Socie, D.F.

    1997-10-01

    The grain size distribution in a polycrystalline ceramic material is not uniform. Such microstructural inhomogeneity may give rise to nonuniform local stress distributions. Here the authors investigate the effect of grain size distribution on the generation of local stress concentration in ceramic materials creeping by localized flow of a viscous grain boundary phase. A simple bimodal grain size distribution is first considered. The critical stress for cavity nucleation, calculated using classical Becker-Doring nucleation theory, is compared with the local stress concentration. The results show that, because of the inhomogeneity, the local stress in the grain boundary viscous phase at the locations of large grains can exceed the critical stress for cavity nucleation. The creep rate due to localized viscous flow of the grain boundary phase and cavity growth is evaluated. Although the creep behavior owing solely to viscous flow is linear with respect to applied stress, it can be highly nonlinear when cavitation occurs. Moreover, as an example, the model has been used to study creep behavior of a whisker-reinforced Si{sub 3}N{sub 4} matrix composite in which long whiskers are surrounded by small equiaxed ceramic grains.

  15. 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.

  16. Volatiles (H, He, Ar) in olivine grain boundaries

    NASA Astrophysics Data System (ADS)

    Demouchy, S. A.; Burnard, P.

    2015-12-01

    The volatiles are key tracers of the evolution of the terrestrial mantle-atmosphere system: a realistic description of their abundance and isotopic heterogeneities in the Earth's mantle is required to properly understand the mantle-atmosphere interactions. In order to be able to interpret measured volatiles heterogeneities, notably H, He and Ar, we need constraints on the fundamental behaviour of volatiles in the mantle (where are they stored, how do they partition during melting or metasomatism and how might they be transported). At present, these parameters are poorly constrained since it is technically challenging to perform experiments with volatiles at high temperature and high pressure, but also because volatiles behaviour in silicate minerals is complex and can be related to numerous possible different host sites and incorporation mechanisms. Here, we synthetize the results of high temperature - high pressure experiments, which aim to constrain hydrogen and noble gas behaviour in crystalline solids versus mono-mineralic aggregates, including grain boundaries, that mimic mantle compositions and conditions. These experiments provide basics for further thermodynamic modeling.

  17. 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.

  18. Magnetotransport across the artificially designed tilted grain boundaries

    NASA Astrophysics Data System (ADS)

    Chen, Aiping; Bi, Zhenxing; Tsai, Chen-Fong; Chen, Li; Su, Qing; Zhang, Xinghang; Wang, Haiyan; Texas A&M University Collaboration; Texas A&M University Team; Los Alamos National Lab Team

    2014-03-01

    Single-phase epitaxial La0.7Sr0.3MnO3 (LSMO) thin films with significantly enhanced low-field magnetoresistance (LFMR) properties are demonstrated in this work. The LSMO films on SrTiO3 (001) substrates exhibit tilted and well-aligned nanocolumn structure achieved by pulsed laser oblique-angle deposition (PLOAD) followed by subsequent postannealing. The tilted aligned nanocolumnar (TAN) arrays have been achieved at relative high deposition angles (>=30°) and low deposition temperatures (<=450 °C). More attractively, the tilted grain boundaries (GBs) can be systematically manipulated by the postannealing process and so can the LFMR values of the LSMO TAN films. These results demonstrate that the tilted nanocolumnar films achieved by PLOAD and the GB tailoring by postannealing may provide a new approach to control and manipulate the magnetotransport properties of single-phase manganite perovskite films for device applications that require large LFMR effects, high epitaxial quality, and low resistivity.

  19. 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.

  20. 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.

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

    PubMed

    Chen, Dong; Gao, Fei; Liu, Bo

    2015-11-12

    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.

  2. Atomic structure and electronic properties of MgO grain boundaries in tunnelling magnetoresistive devices

    PubMed Central

    Bean, Jonathan J.; Saito, Mitsuhiro; Fukami, Shunsuke; Sato, Hideo; Ikeda, Shoji; Ohno, Hideo; Ikuhara, Yuichi; McKenna, Keith P.

    2017-01-01

    Polycrystalline metal oxides find diverse applications in areas such as nanoelectronics, photovoltaics and catalysis. Although grain boundary defects are ubiquitous their structure and electronic properties are very poorly understood since it is extremely challenging to probe the structure of buried interfaces directly. In this paper we combine novel plan-view high-resolution transmission electron microscopy and first principles calculations to provide atomic level understanding of the structure and properties of grain boundaries in the barrier layer of a magnetic tunnel junction. We show that the highly [001] textured MgO films contain numerous tilt grain boundaries. First principles calculations reveal how these grain boundaries are associated with locally reduced band gaps (by up to 3 eV). Using a simple model we show how shunting a proportion of the tunnelling current through grain boundaries imposes limits on the maximum magnetoresistance that can be achieved in devices. PMID:28374755

  3. Atomic structure and electronic properties of MgO grain boundaries in tunnelling magnetoresistive devices.

    PubMed

    Bean, Jonathan J; Saito, Mitsuhiro; Fukami, Shunsuke; Sato, Hideo; Ikeda, Shoji; Ohno, Hideo; Ikuhara, Yuichi; McKenna, Keith P

    2017-04-04

    Polycrystalline metal oxides find diverse applications in areas such as nanoelectronics, photovoltaics and catalysis. Although grain boundary defects are ubiquitous their structure and electronic properties are very poorly understood since it is extremely challenging to probe the structure of buried interfaces directly. In this paper we combine novel plan-view high-resolution transmission electron microscopy and first principles calculations to provide atomic level understanding of the structure and properties of grain boundaries in the barrier layer of a magnetic tunnel junction. We show that the highly [001] textured MgO films contain numerous tilt grain boundaries. First principles calculations reveal how these grain boundaries are associated with locally reduced band gaps (by up to 3 eV). Using a simple model we show how shunting a proportion of the tunnelling current through grain boundaries imposes limits on the maximum magnetoresistance that can be achieved in devices.

  4. Atomic structure and electronic properties of MgO grain boundaries in tunnelling magnetoresistive devices

    NASA Astrophysics Data System (ADS)

    Bean, Jonathan J.; Saito, Mitsuhiro; Fukami, Shunsuke; Sato, Hideo; Ikeda, Shoji; Ohno, Hideo; Ikuhara, Yuichi; McKenna, Keith P.

    2017-04-01

    Polycrystalline metal oxides find diverse applications in areas such as nanoelectronics, photovoltaics and catalysis. Although grain boundary defects are ubiquitous their structure and electronic properties are very poorly understood since it is extremely challenging to probe the structure of buried interfaces directly. In this paper we combine novel plan-view high-resolution transmission electron microscopy and first principles calculations to provide atomic level understanding of the structure and properties of grain boundaries in the barrier layer of a magnetic tunnel junction. We show that the highly [001] textured MgO films contain numerous tilt grain boundaries. First principles calculations reveal how these grain boundaries are associated with locally reduced band gaps (by up to 3 eV). Using a simple model we show how shunting a proportion of the tunnelling current through grain boundaries imposes limits on the maximum magnetoresistance that can be achieved in devices.

  5. Grain boundary phase equilibrium in metallic systems. Final report, December 1, 1986--May 31, 1991

    SciTech Connect

    Deymier, P.A.

    1991-04-01

    Progresses in the structural and chemical characterization of grain boundaries in metals are reported. We have developed a solid state method for fabrication of a variety of important grain boundaries. This method is based on a sequence of heavy deformation of single crystals followed by controlled recrystallization. The structure of complex grain boundaries such as the quasiperiodic 45{degree}[100] twist in pure aluminum or the periodic {Sigma}5[310] in aluminum-5%Mg alloy has been elucidated. We have found the structural unit (SU) model to be very powerful for the description of quasiperiodic interfaces. The applicability of the SU model to heterophase interfaces is verified for Si-Al interfaces. Further advances have been achieved in the understanding of the driving forces for grain boundary segregation including elastic and electronic effects. Chemical effects on grain boundary core structure are observed in the case of Al-Mg alloys and Sr doped Si.

  6. Synergistic effect of hydrogen and impurity segregations on the grain boundary embrittlement in Nb

    NASA Astrophysics Data System (ADS)

    Ilyin, A. M.; Shestakov, V. P.; Tazhibaeva, I. L.

    2000-12-01

    Niobium and its alloys are the candidate materials for fusion reactors and can be used at high-temperatures. This paper was intended to study embrittlement of niobium by high-concentrations of hydrogen and impurity segregation at grain boundaries. Specimens of commercial Nb were subjected to heat treatment at 1100°C and 500°C and subsequently charged with deuterium in an electrolytic cell. The charged specimens were placed into the high-vacuum chamber of a special self-made Auger electron spectrometer. They were then fractured under high-vacuum conditions and the chemistry of grain boundaries was analysed. Carbon and oxygen were found as the main impurities on the grain boundaries and effective energies for hydrogen-impurity-grain boundary interaction have been estimated. It was found that there is a noticeable reduction of fracture strength corresponding to the grain boundary oxygen and carbon segregation levels.

  7. 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.

  8. Segregation-induced grain boundary premelting in nickel-doped tungsten

    NASA Astrophysics Data System (ADS)

    Luo, J.; Gupta, V. K.; Yoon, D. H.; Meyer, H. M.

    2005-12-01

    High-resolution transmission electron microscopy and Auger spectroscopy have revealed the formation of nanometer-thick, Ni-enriched, disordered, grain boundary layers in Ni-doped W specimens at 95 °C below the bulk eutectic temperature. The stabilization of subeutectic liquid-like grain boundary cores in this model two-component metallic alloy is phenomenologically analogous to the long-sought phenomenon of grain boundary premelting. The existence of such disordered nanostructures at metallic grain boundaries provides insights to resolve several long-standing controversies in interpreting the unique grain boundary diffusion/migration kinetics and mechanical properties for this system, and can have technological importance for a broader range of materials.

  9. Pipe and grain boundary diffusion of He in UO2

    SciTech Connect

    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 $\\text{U}{{\\text{O}}_{2}}$ . 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.

  10. Direct Evidence for Grain Boundary Potential Barrier Breakdown via In Situ Electron Holography.

    PubMed

    Johnson; Dravid

    1999-11-01

    : Static and dynamic grain boundary potential barrier effects are directly observed at high spatial resolution for a varistor of model structure and chemistry. Grain boundary mechanisms for nonlinear electrical behavior are investigated for Nb-doped SrTiO(3) bicrystals by in situ high-resolution electron holography under applied current coupled with electrical measurements. For the static case, holography reveals a positive grain boundary barrier of about 0.45 V, which is indicative of positive grain boundary charge adjoined by negative space charge regions. Under high applied current, in situ holography records the breakdown of this grain boundary barrier in accord with the macroscopic varistor effect, which is reflected in bulk I-V experiments.

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

    NASA Astrophysics Data System (ADS)

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

    2017-08-01

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

  12. 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.

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

    SciTech Connect

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

    2016-06-15

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

  14. Quantifying the strain due to grain boundary sliding of forsterite using atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Dillman, A. M.; Kohlstedt, D. L.

    2016-12-01

    Grain boundary sliding (GBS) is a deformation process that requires either diffusion or dislocation motion in order to maintain fully dense samples and deform at a steady-state strain rate. When accommodated by diffusion (diffusion creep), this deformation is characterized by a Newtonian viscosity with a strong dependence on grain size. To better understand the combination of diffusion and sliding, explicit measurements of the degree of grain boundary sliding, taken at a very fine scale, are necessary. High purity, synthetic forsterite was chosen to study the contribution of GBS, as it can be created with a grain size of 1 μm and its relatively sluggish grain growth kinetics limit the grain size to generally <10 μm. This forsterite was deformed at 1250°C and a confining pressure of 0.1 MPa in order to quantify the amoun­­­­­t of strain due to grain boundary sliding in the diffusion creep regime. Uniaxial compression experiments with differential stresses of 1 to 125 MPa were performed on samples cut into right prisms, with at least one face polished flat. This face, oriented parallel to the applied stress, was imaged using atomic force microscopy after deformation. The amount of strain due to grain boundary sliding was determined using high resolution measurements of topography. A methodology was developed to account for thermal grooving of the polished face and to objectively quantify the ratio of grain boundary sliding strain to total strain, ξ. For the differential stresses applied, ξ = 63%. This ratio was independent of strain and decreased slightly with increasing grain size. This value of 63% is very similar to experimentally determined values of ξ for pure, fine grained alumina. With this new methodology for determining the strain due to grain boundary sliding, we will be able to determine the point of transition between different deformation regimes that require different contributions of grain boundary sliding.

  15. Rapid visualization of grain boundaries in monolayer MoS2 by multiphoton microscopy

    NASA Astrophysics Data System (ADS)

    Karvonen, Lasse; Säynätjoki, Antti; Huttunen, Mikko J.; Autere, Anton; Amirsolaimani, Babak; Li, Shisheng; Norwood, Robert A.; Peyghambarian, Nasser; Lipsanen, Harri; Eda, Goki; Kieu, Khanh; Sun, Zhipei

    2017-06-01

    Grain boundaries have a major effect on the physical properties of two-dimensional layered materials. Therefore, it is important to develop simple, fast and sensitive characterization methods to visualize grain boundaries. Conventional Raman and photoluminescence methods have been used for detecting grain boundaries; however, these techniques are better suited for detection of grain boundaries with a large crystal axis rotation between neighbouring grains. Here we show rapid visualization of grain boundaries in chemical vapour deposited monolayer MoS2 samples with multiphoton microscopy. In contrast to Raman and photoluminescence imaging, third-harmonic generation microscopy provides excellent sensitivity and high speed for grain boundary visualization regardless of the degree of crystal axis rotation. We find that the contrast associated with grain boundaries in the third-harmonic imaging is considerably enhanced by the solvents commonly used in the transfer process of two-dimensional materials. Our results demonstrate that multiphoton imaging can be used for fast and sensitive characterization of two-dimensional materials.

  16. Precise measurements of grain boundary transport properties of polycrystalline forsterite + enstatite by grain growth and creep experiments

    NASA Astrophysics Data System (ADS)

    Hiraga, T.; Nakakoji, T.; Nagao, H.; Kano, M.; Ito, S. I.

    2016-12-01

    We have developed a technique to synthesize very fine grained (can reach 200 nm) mineral aggregates with essentially zero porosity (Koizumi et al. 2010) and used these materials for grain growth (Hiraga et al. 2010; Tasaka and Hiraga 2013) and creep experiments (Hiraga et al. 2010; Tasaka et al. 2013; Miyazaki et al. 2013). Because of highly dense and fine-grained microstructures, grain boundary transport is expected to be well resolved by measuring rates of grain growth and creep of these materials. In this study, we specifically focused on temperature dependency of these rates to understand the transport mechanism in fine-grained (0.4 3 micron) polycrystalline forsterite + enstatite (10vol %). We applied a constant load of a few tens of MPa using uniaxial testing machine. The temperature was changed from 1360°C to 1050°C by furnace attached to the machine. Prior to applying a load to the samples, the grain size was saturated by keeping the samples at highest temperatures applied for 24 h to minimize grain growth during the deformation. Decreasing-rate of temperature was 0.11min/°C and 0.02min/°C at temperature ranges depending on temperature conditions. The increasing-rate of the temperature was the same as the decreasing-rate. Strain rates from every 1 degree were obtained successfully. We also conducted stepped load tests to understand stress-strain rates relationships. We statically analyzed all these data by using Markov chain Monte Carlo (MCMC) method to extract precise flow parameters including activation energy for creep. We also used temperature gradient formed at outside of the central heating zone in the furnace to conduct grain growth experiments at different temperatures for 500 h. The experiment allowed stable temperature condition for very long period with small temperature differences among the samples allowing a precise measurement of temperature dependency for grain growth. Using classic laws for grain growth in a two-phase material and for

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

    SciTech Connect

    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, 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.

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

    DOE PAGES

    O’Brien, C. J.; Foiles, S. M.

    2016-04-19

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

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

    SciTech Connect

    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, 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.

  20. 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

  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. Role of grain boundaries in ZnO

    NASA Astrophysics Data System (ADS)

    Sato, Yukio; Ikuhara, Yuichi

    2014-03-01

    ZnO is used in a wide variety of applications owing to the electrical properties. Polycrystalline ZnO ceramics have long been used such as varistor, and ZnO films are currently intensively studied for transparent conductor applications. Grain boundary (GB) in ZnO varistor is believed to be the origin of nonlinear current-voltage characteristics, and GB in ZnO films possibly affects the electrical conductivity. It is therefore important to understand the role of ZnO GB on the electrical properties, which should be closely related with the structure in atomic scale. With these viewpoints, we have studied the atomistic structure of ZnO GBs, where the orientation relations of adjacent crystals are well defined. Single GBs studied were obtained by fabricating ZnO bicrystals and the GBs were characterized by scanning transmission electron microscopy (STEM) and theoretical calculations. It is found that coordination number of ions change in ZnO GBs; there are underfold or overfold coordinated ions that are unusual in bulk inside. It is calculated that these atomistic structures alters the electronic structure but would not create deep states in the band gap. On the other hand, when praseodymium (Pr), which is known to be a key dopant element to obtain nonlinear (I-V) characteristics, is added to the GBs, Pr strongly localizes to the GBs and occupies specific atomic sites. Pr facilitates the formation of the acceptorlike defects such as zinc vacancies, which we think that is an important role of Pr on generation of nonlinear (I-V) characteristics. Furthermore, atomic arrangement and localization behavior of Pr are studied for several GBs to obtain fundamental understanding about GB structure formation.

  3. Spatially resolved mapping of electrical conductivity across individual domain (grain) boundaries in graphene.

    PubMed

    Clark, Kendal W; Zhang, X-G; Vlassiouk, Ivan V; He, Guowei; Feenstra, Randall M; Li, An-Ping

    2013-09-24

    All large-scale graphene films contain extended topological defects dividing graphene into domains or grains. Here, we spatially map electronic transport near specific domain and grain boundaries in both epitaxial graphene grown on SiC and CVD graphene on Cu subsequently transferred to a SiO2 substrate, with one-to-one correspondence to boundary structures. Boundaries coinciding with the substrate step on SiC exhibit a significant potential barrier for electron transport of epitaxial graphene due to the reduced charge transfer from the substrate near the step edge. Moreover, monolayer-bilayer boundaries exhibit a high resistance that can change depending on the height of substrate step coinciding at the boundary. In CVD graphene, the resistance of a grain boundary changes 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. Understanding how resistance change with domain (grain) boundary structure in graphene is a crucial first step for controlled engineering of defects in large-scale graphene films.

  4. Ferromagnetic behaviour of ZnO: the role of grain boundaries.

    PubMed

    Straumal, Boris Borisovich; Protasova, Svetlana G; Mazilkin, Andrei A; Goering, Eberhard; Schütz, Gisela; Straumal, Petr B; Baretzky, Brigitte

    2016-01-01

    The possibility to attain ferromagnetic properties in transparent semiconductor oxides such as ZnO is very promising for future spintronic applications. We demonstrate in this review that ferromagnetism is not an intrinsic property of the ZnO crystalline lattice but is that of ZnO/ZnO grain boundaries. If a ZnO polycrystal contains enough grain boundaries, it can transform into the ferromagnetic state even without doping with "magnetic atoms" such as Mn, Co, Fe or Ni. However, such doping facilitates the appearance of ferromagnetism in ZnO. It increases the saturation magnetisation and decreases the critical amount of grain boundaries needed for FM. A drastic increase of the total solubility of dopants in ZnO with decreasing grain size has been also observed. It is explained by the multilayer grain boundary segregation.

  5. 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

    2016-04-13

    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. Ferromagnetic behaviour of ZnO: the role of grain boundaries

    PubMed Central

    Protasova, Svetlana G; Mazilkin, Andrei A; Goering, Eberhard; Schütz, Gisela; Straumal, Petr B; Baretzky, Brigitte

    2016-01-01

    The possibility to attain ferromagnetic properties in transparent semiconductor oxides such as ZnO is very promising for future spintronic applications. We demonstrate in this review that ferromagnetism is not an intrinsic property of the ZnO crystalline lattice but is that of ZnO/ZnO grain boundaries. If a ZnO polycrystal contains enough grain boundaries, it can transform into the ferromagnetic state even without doping with “magnetic atoms” such as Mn, Co, Fe or Ni. However, such doping facilitates the appearance of ferromagnetism in ZnO. It increases the saturation magnetisation and decreases the critical amount of grain boundaries needed for FM. A drastic increase of the total solubility of dopants in ZnO with decreasing grain size has been also observed. It is explained by the multilayer grain boundary segregation. PMID:28144542

  7. 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

  8. Mapping grain boundary heterogeneity at the nanoscale in a positive temperature coefficient of resistivity ceramic

    NASA Astrophysics Data System (ADS)

    Holsgrove, Kristina M.; Kepaptsoglou, Demie M.; Douglas, Alan M.; Ramasse, Quentin M.; Prestat, Eric; Haigh, Sarah J.; Ward, Michael B.; Kumar, Amit; Gregg, J. Marty; Arredondo, Miryam

    2017-06-01

    Despite being of wide commercial use in devices, the orders of magnitude increase in resistance that can be seen in some semiconducting BaTiO3-based ceramics, on heating through the Curie temperature (TC), is far from well understood. Current understanding of the behavior hinges on the role of grain boundary resistance that can be modified by polarization discontinuities which develop in the ferroelectric state. However, direct nanoscale resistance mapping to verify this model has rarely been attempted, and the potential approach to engineer polarization states at the grain boundaries, that could lead to optimized positive temperature coefficient (PTC) behavior, is strongly underdeveloped. Here we present direct visualization and nanoscale mapping in a commercially optimized BaTiO3-PbTiO3-CaTiO3 PTC ceramic using Kelvin probe force microscopy, which shows that, even in the low resistance ferroelectric state, the potential drop at grain boundaries is significantly greater than in grain interiors. Aberration-corrected scanning transmission electron microscopy and electron energy loss spectroscopy reveal new evidence of Pb-rich grain boundaries symptomatic of a higher net polarization normal to the grain boundaries compared to the purer grain interiors. These results validate the critical link between optimized PTC performance and higher local polarization at grain boundaries in this specific ceramic system and suggest a novel route towards engineering devices where an interface layer of higher spontaneous polarization could lead to enhanced PTC functionality.

  9. 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.

  10. Surface Transition on Ice Induced by the Formation of a Grain Boundary

    PubMed Central

    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

  11. Atomic Scale Verification of Oxide-Ion Vacancy Distribution near a Single Grain Boundary in YSZ

    PubMed Central

    An, Jihwan; Park, Joong Sun; Koh, Ai Leen; Lee, Hark B.; Jung, Hee Joon; Schoonman, Joop; Sinclair, Robert; Gür, Turgut M.; Prinz, Fritz B.

    2013-01-01

    This study presents atomic scale characterization of grain boundary defect structure in a functional oxide with implications for a wide range of electrochemical and electronic behavior. Indeed, grain boundary engineering can alter transport and kinetic properties by several orders of magnitude. Here we report experimental observation and determination of oxide-ion vacancy concentration near the Σ13 (510)/[001] symmetric tilt grain-boundary of YSZ bicrystal using aberration-corrected TEM operated under negative spherical aberration coefficient imaging condition. We show significant oxygen deficiency due to segregation of oxide-ion vacancies near the grain-boundary core with half-width < 0.6 nm. Electron energy loss spectroscopy measurements with scanning TEM indicated increased oxide-ion vacancy concentration at the grain boundary core. Oxide-ion density distribution near a grain boundary simulated by molecular dynamics corroborated well with experimental results. Such column-by-column quantification of defect concentration in functional materials can provide new insights that may lead to engineered grain boundaries designed for specific functionalities. PMID:24042150

  12. Electronic properties of a grain boundary in Sb-doped ZnO

    NASA Astrophysics Data System (ADS)

    Carlsson, J. M.; Hellsing, B.; Domingos, H. S.; Bristowe, P. D.

    2001-11-01

    The electronic properties of a Σ = 13 32.2° [0001] tilt grain boundary in ZnO have been investigated using first-principles calculations. Two atomic models for the boundary have been considered, one of which contains structural units that are consistent with those observed for this orientation using electron microscopy. Doping both the grain boundary models with antimony reveals a strong driving force for segregation. Analysis of the electronic densities of states, bond populations and Mulliken charges shows that antimony creates a localized impurity state in the grain boundary and acts as a donor dopant. The resulting charge accumulation at the grain boundary together with the presence of local bonds that are metallic in character, will influence the mechanism for charge transport across the interface and this is discussed in relation to varistor applications.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. [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).

  20. Grain boundary segregation and hydrogen-induced fracture in 7050 aluminium alloy

    SciTech Connect

    Song, R.G.; Tseng, M.K.; Zhang, B.J.; Liu, J.; Jin, Z.H.; Shin, K.S.

    1996-08-01

    The relationships between grain boundary segregation and crack growth of stress corrosion and corrosion fatigue in 7050 aluminium alloy have been investigated under various aging conditions; the effects of grain boundary segregation on intergranular fracture work have been calculated using a quasichemical approach. The results show that the hydrogen content at the crack tip and the crack growth rate increase with the concentration of solid solution Mg on increasing grain boundary; both Mg and H segregation induce the intergranular fracture work to decrease. Mg segregation accelerates H enriching and crack propagation. It is indicated that a Mg-H interaction occurs in the processes of corrosion fatigue as well as stress corrosion.

  1. 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.

  2. Thermally activated step motion observed by HREM at a (113) symmetric tilt grain boundary in Al.

    SciTech Connect

    Merkle, K. L.; Thompson, L. J.; Phillipp, F.; Materials Science Division; Max-Planck-Inst.

    2002-11-01

    Grain-boundary migration is demonstrated to proceed by lateral propagation of a small step in a (113), [110] symmetric Al tilt grain-boundary. In-situ high-resolution (transmission) electron microscopy (HREM) at 523K allowed the study of atomic-scale detail at video rates during the migration process. The grain-boundary translational states on both sides of the step are identical, which leads to a step dislocation. This defect can move laterally by a combination of climb and glide. Dynamic HREM images indicate considerable atomic agitation within the dislocation core. A detailed temporal analysis of the step movements shows small random displacements of the dislocation core.

  3. 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.

  4. Microstructure and crystallographic preferred orientation of polycrystalline microgarnet aggregates developed during progressive creep, recovery, and grain boundary sliding

    USGS Publications Warehouse

    Massey, M.A.; Prior, D.J.; Moecher, D.P.

    2011-01-01

    Optical microscopy, electron probe microanalysis, and electron backscatter diffraction methods have been used to examine a broad range of garnet microstructures within a high strain zone that marks the western margin of a major transpression zone in the southern New England Appalachians. Garnet accommodated variable states of finite strain, expressed as low strain porphyroclasts (Type 1), high strain polycrystalline aggregates (Type 2), and transitional morphologies (Type 3) that range between these end members. Type 1 behaved as rigid porphyroclasts and is characterized by four concentric Ca growth zones. Type 2 help define foliation and lineation, are characterized by three Ca zones, and possess a consistent bulk crystallographic preferred orientation of (100) symmetrical to the tectonic fabric. Type 3 show variable degrees of porphyroclast associated with aggregate, where porphyroclasts display complex compositional zoning that corresponds to lattice distortion, low-angle boundaries, and subgrains, and aggregate CPO mimics porphyroclast orientation. All aggregates accommodated a significant proportion of greenschist facies deformation through grain boundary sliding, grain rotation and impingement, and pressure solution, which lead to a cohesive behavior and overall strain hardening of the aggregates. The characteristic CPO could not have been developed in this manner, and was the result of an older phase of partitioned amphibolite facies dislocation creep, recovery including chemical segregation, and recrystallization of porphyroclasts. This study demonstrates the significance of strain accommodation within garnet and its affect on composition under a range of PT conditions, and emphasizes the importance of utilizing EBSD methods with studies that rely upon a sound understanding of garnet. ?? 2010 Elsevier Ltd.

  5. 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

  6. Analysis of thermal stress-induced grain boundary cavitation and notching in narrow Al-Si metallizations

    NASA Astrophysics Data System (ADS)

    Li, Che-Yu; Black, Ronald D.; LaFontaine, William R.

    1988-07-01

    Grain boundary voiding and notching have been found to produce failures in narrow metallizations during thermal aging. The nucleation and growth of grain boundary voids are considered to occur as a result of grain boundary sliding and the subsequent stress-induced mass transport. A proposed model yields the linewidth and temperature dependence of the observed failure rate.

  7. 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.

  8. How resistive must grain boundaries in polycrystalline superconductors be, to limit J c?

    NASA Astrophysics Data System (ADS)

    Wang, Guanmei; Raine, Mark J.; Hampshire, Damian P.

    2017-10-01

    Although we can use misorientation angle to distinguish the grain boundaries that can carry high critical current density ({J}{{c}}) in high temperature superconductors (HTS) from those that cannot, there is no established normal state property equivalent. In this paper, we explore the superconducting and normal state properties of the grains and grain boundaries of polycrystalline YBa2Cu3O7-x (YBCO) using complementary magnetisation and transport measurements, and calculate how resistive grain boundaries must be to limit {J}{{c}} in polycrystalline superconductors. The average resistivity of the grain boundaries, {ρ }{{GB}}, in our micro- and nanocrystalline YBCO are 0.12 Ωm and 8.2 Ωm, values which are much higher than that of the grains ({ρ }{{G}}) and leads to huge {ρ }{{GB}}/{ρ }{{G}} values of 2 × 103 and 1.6 × 105 respectively. We find that the grain boundaries in our polycrystalline YBCO are sufficiently resistive that we can expect the transport {J}{{c}} to be several tens of orders of magnitude below the potential current density of the grains in our YBCO samples, as is found experimentally. Calculations presented show that increasing {J}{{c}} values by ˜2 orders of magnitude in high fields is still possible in all state-of-the-art technological high-field superconductors. We conclude: grain boundary engineering is unlikely to improve {J}{{c}} sufficiently in randomly aligned polycrystalline YBCO, to make it technologically useful for high-field applications; in low temperature superconducting intermetallics, such as Nb3Sn, large increases in {J}{{c}} may be achieved by completely removing the grain boundaries from these materials and, as is the case for thin films of Nb, Ba(FeCo)2As2 and HTS materials, by incorporating additional artificial pinning.

  9. Helium release in uranium dioxide in relation to grain boundaries and free surfaces

    NASA Astrophysics Data System (ADS)

    Martin, G.; Garcia, P.; Sabathier, C.; Carlot, G.; Sauvage, T.; Desgardin, P.; Raepsaet, C.; Khodja, H.

    2010-06-01

    Nuclear reaction analyses (NRA) based on the 3He( 2H, 4He) 1H reaction were previously performed to follow the evolution of implanted 3He in polycrystalline UO 2 samples. Experimental results pointed to an enhancement above 800 °C of the diffusion coefficient of helium over several microns in the vicinity of the grain boundaries, with respect to the diffusion coefficient within the grain. This was ascribed to the fact that grain boundaries are probably defect sinks which locally modify the defect concentrations. This study aims at demonstrating the particular effect of grain boundaries on helium migration. To this end, 3He implanted polycrystalline UO 2 samples were cracked then annealed at 900 °C. Helium migration in the vicinity of the grain boundaries and near the crack was investigated by means of NRA microanalyses. Helium depletion extends over far larger distances in the vicinity of the grain boundaries than near the crack. Experimental evidence has been collected of the particular effect of grain boundaries on helium migration, which do not act as free surfaces at which helium atoms are simply released.

  10. Investigation of olivine and orthopyroxene grain boundaries by atom probe tomography

    NASA Astrophysics Data System (ADS)

    Krawczynski, M.; Skemer, P. A.; Bachhav, M.; Dong, Y.; Marquis, E. A.

    2016-12-01

    Accurate chemical analysis at grain boundaries is challenging by traditional microscopic techniques, especially for poor conducting geological samples. Atom probe tomography (APT) is a unique technique that can elucidate chemistry and 3-D distribution of elements within a sample volume at the sub-nanometer length scale. With advances in laser and sample preparation techniques in the last decade, APT is now successfully applied to a wide range of poor conducting materials like metal oxides, ceramics, and biological minerals. In this study, we apply the APT technique to investigate the grain boundary chemistry of orthopyroxene (opx) and olivine. These minerals are the most abundant in the upper mantle and their grain boundaries may be important geochemical reservoirs in Earth. Moreover, physical properties such as grain boundary diffusivity, conductivity, and mobility, are likely influenced by the presence or absence of impurities. Single crystals of opx and olivine grains, separated from a San Carlos xenolith, were deformed at 1 GPa and 1500 K. Plastic deformation promoted dynamic recrystallization, creating new grain boundaries within a chemically homogeneous medium. Needle shaped specimens of opx-opx and olivine-olivine grain boundaries were prepared using standard lift out techniques and a dual beam focused ion beam (FIB). APT analyses were performed in laser mode with laser energy of 50 pJ/pulse, repetition rate of 200 kHz, and detection rate of 1%. A 3-D distribution of elements was reconstructed and 1-D profiles across the grain boundary have been calculated. Fe, Al, and Ca show enrichments at the grain boundaries for both phases, consistent with previous studies that used STEM/EDX or EPMA techniques. Although qualitatively similar, the spatial resolution of the APT method is significantly better than other methods, and our data show that the grain-boundary enrichment of minor elements in both olivine and pyroxene compositions is limited to a region no greater

  11. The role of atomic structure on grain boundary-defect interactions in Cu

    SciTech Connect

    Xian-Ming Bai; Louis J. Vernon; Richard G. Hoagland; Arthur F. Voter; Michael Nastasi; Blas Pedro Uberuaga

    2012-06-01

    We investigate the role that the atomic structure of grain boundaries in Cu has in the interaction with point defects produced during irradiation. We focus on three aspects of defect-boundary interaction: how defects interact with pristine boundaries, how boundaries modify defect production during collision cascades, and how defects interact with damaged boundaries. We find that there are generic features common to most boundaries, including biased absorption of interstitials over vacancies during collision cascades and strong interactions with vacancies for interstitial-loaded boundaries. However, we find that the magnitude of these behaviors depends strongly on the atomic structure of the boundary. In particular, the biased absorption is much stronger for a high angle twist boundary and smallest for a more general twist-asymmetric tilt boundary. Further, the strength of defect-boundary interactions is also sensitive to the boundary structure. We conclude that the sink strength of grain boundaries for interacting with point defects is not an intrinsic property of the boundary but rather depends on the irradiation condition through the absorbed defect content at the boundary.

  12. Calculation of grain boundary normals directly from 3D microstructure images

    DOE PAGES

    Lieberman, E. J.; Rollett, A. D.; Lebensohn, R. A.; ...

    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

  13. 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.

  14. On the relation between sliding and migration of symmetrical tilt grain boundaries

    SciTech Connect

    Wolf, D.; Phillpot, S.R.; Jaszczak, J.A.; Rickman, J.M.; Yip, S.

    1991-02-01

    We demonstrate that, based on their unique geometry, the migration of all symmetrical and certain asymmetrical tilt grain boundaries is necessarily accompanied by sliding parallel to the interface. By contrast, for all other types of grain boundaries no crystallographic necessity exists for migration to be coupled with sliding. Except in the case of the coherent (111) twin boundary in the fcc lattice, the coherently-twinned translational configuration is identified as the saddle-point configuration for the migration of the symmetrical tilt boundaries.

  15. Surface cracking on Σ3, Σ9 CSL and random grain boundaries in helium implanted 316L austenitic stainless steel

    NASA Astrophysics Data System (ADS)

    Sakaguchi, N.; Ohguchi, Y.; Shibayama, T.; Watanabe, S.; Kinoshita, H.

    2013-01-01

    The relationship between surface cracking at grain boundaries and the grain boundary nature in helium implanted 316L austenitic stainless steel was investigated by in situ annealing in a high-voltage electron microscope, and by SEM and TEM observations. The nucleation and growth of helium bubbles at a random grain boundary was observed during annealing up to 973 K. After annealing, surface cracking was observed at the random grain boundaries and some coincidence site lattice (CSL) boundaries because of the formation and rupture of the helium bubbles at these grain boundaries. At the faceted CSL boundaries, surface cracking occurred only on one boundary facet plane. This indicates that the twin boundary and pure tilt Σ9 CSL boundary show the highest resistance to cracking because of their low boundary energies.

  16. Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries

    NASA Astrophysics Data System (ADS)

    Hadian, R.; Grabowski, B.; Race, C. P.; Neugebauer, J.

    2016-10-01

    We studied the migration behavior of mixed tilt and twist grain boundaries in the vicinity of a symmetric tilt <111 > Σ 7 grain boundary in aluminum. We show that these grain boundaries fall into two main categories of stepped and kinked grain boundaries around the atomically flat symmetric tilt boundary. Using these structures together with size converged molecular dynamics simulations and investigating snapshots of the boundaries during migration, we obtain an intuitive and quantitative description of the kinetic and atomistic mechanisms of the migration of general mixed grain boundaries. This description is closely related to well-known concepts in surface growth such as step and kink-flow mechanisms and allows us to derive analytical kinetic models that explain the dependence of the migration barrier on the driving force. Using this insight we are able to extract energy barrier data for the experimentally relevant case of vanishing driving forces that are not accessible from direct molecular dynamics simulations and to classify arbitrary boundaries based on their mesoscopic structures.

  17. 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.

  18. Competing grain-boundary- and dislocation-mediated mechanisms in plastic strain recovery in nanocrystalline aluminum

    PubMed Central

    Li, Xiaoyan; Wei, Yujie; Yang, Wei; Gao, Huajian

    2009-01-01

    Recent experiments have demonstrated that plastic strains in nanocrystalline aluminum and gold films with grain sizes on the order of 50 nm are partially recoverable. To reveal the mechanisms behind such strain recovery, we perform large scale molecular dynamics simulations of plastic deformation in nanocrystalline aluminum with mean grain sizes of 10, 20, and 30 nm. Our results indicate that the inhomogeneous deformation in a polycrystalline environment results in significant residual stresses in the nanocrystals. Upon unloading, these internal residual stresses cause strain recovery via competitive deformation mechanisms including dislocation reverse motion/annihilation and grain-boundary sliding/diffusion. By tracking the evolution of each individual deformation mechanism during strain recovery, we quantify the fractional contributions by grain-boundary and dislocation deformation mechanisms to the overall recovered strain. Our analysis shows that, even under strain rates as high as those in molecular dynamics simulations, grain-boundary-mediated processes play important roles in the deformation of nanocrystalline aluminum. PMID:19805266

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. Supercooled dynamics of grain boundary particles in two-dimensional colloidal crystals

    NASA Astrophysics Data System (ADS)

    Skinner, Thomas O. E.; Aarts, Dirk G. A. L.; Dullens, Roel P. A.

    2011-09-01

    We experimentally investigate the dynamics of particles constituting grain boundaries in a two-dimensional colloidal crystal, using video-microscopy. A clear plateau in the mean square displacement of the grain boundary particles is found, followed by an upswing indicative of cage breaking. The van Hove correlation functions and the non-Gaussian parameter show that grain boundary particle dynamics are highly heterogeneous. Furthermore, we identified clusters of cooperatively moving particles and analyzed the time-dependence of the weight-averaged mean cluster size. We find good correlation between the behavior of the mean square displacement, and the time dependence of the non-Gaussian parameter and the cluster size, as also reported for various supercooled systems. Our results therefore provide experimental support for the similarity between particle dynamics in grain boundaries and in supercooled liquids as suggested by recent computer simulations.

  4. 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.

  5. Complex Nanotwin Substructure of an Asymmetric Σ9 Tilt Grain Boundary in a Silicon Polycrystal.

    PubMed

    Stoffers, A; Ziebarth, B; Barthel, J; Cojocaru-Mirédin, O; Elsässer, C; Raabe, D

    2015-12-04

    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 Σ9 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 Σ9 and related symmetrical Σ9 and Σ3 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.

  6. An investigation of nanoscale grain boundary electrical activity and electrical properties in a model electroceramic: Niobium-doped strontium titanate

    NASA Astrophysics Data System (ADS)

    Johnson, Kevin David

    2000-12-01

    This thesis presents an integrated approach towards understanding grain boundary electrical properties in electroceramics by examining the effects of doping and annealing conditions on macroscopic electrical measurements, nanoscale potentials, and defect distributions at grain boundaries. The varistor behavior of a model electroceramic system, bicrystals of Nb bulk doped SrTiO 3, has been investigated as a basis for correlating grain boundary properties through a simplified microstructure. Although these bicrystals only have a single grain boundary, AC and DC electrical measurements have revealed a four order of magnitude increase in resistance for the isolated grain boundary. Characteristic of varistor behavior, this grain boundary resistance was demonstrated to rapidly decline above a switch-on voltage, indicating nonlinear grain boundary barrier breakdown. For the same bicrystals that showed varistor behavior, the characteristics of the grain boundary barrier were examined as a function of doping and heat treatment. SrTiO3 bicrystals, doped with donors (Nb) and acceptors (Mn), were examined with high resolution transmission electron microscopy techniques to observe changes in the local grain boundary chemistry and structure. Although Nb does not strongly segregate, through a Mn grain boundary doping procedure, highly doped grain boundaries were achieved. In both cases, electron holograms revealed the presence of potentials at these grain boundaries, indicative of the underlying charge density distributions. Another major contribution of this research has been the development of a unique procedure for incorporating in situ applied current with electron holography. This approach has enabled for the first time dynamic changes in grain boundary potentials to be directly observed as a function of applied bias. Although there remain many open-ended questions regarding the electrical activity of grain boundaries in even this simple electroceramic system, the thesis

  7. Molecular dynamics simulations of grain boundary migration during recrystallization employing tilt and twist dislocation boundaries to provide the driving pressure

    NASA Astrophysics Data System (ADS)

    Godiksen, R. B. N.; Schmidt, S.; Jensen, D. Juul

    2008-09-01

    Molecular dynamics simulations of grain boundary migration, where the driving pressure P is the excess stored energy due to dislocation structures, have been performed. This represents recrystallization in metals. Two types of dislocation structures have been simulated: (a) tilt dislocation boundaries, where edge dislocations are arranged as parallel arrays, (b) twist dislocation boundaries, where screw dislocations are arranged in interconnected dislocation networks. The velocity v and mobility M of the migrating grain boundaries have been calculated from the simulations. v and M are higher in twist-type simulations than in tilt-type simulations, although the activation energies are similar in the two cases. v ~ P is observed for tilt simulations where the driving pressure is changed by varying the density of dislocation boundaries and for twist simulations where the driving pressure is changed by varying the misorientation across dislocation boundaries. When the misorientations across edge dislocation boundaries are varied, however, the simulations show v ~ P2. It is suggested that this deviation from the usual v ~ P-relationship is due to local interactions between the grain boundary and nearby individual dislocations. Misorientation variations across grain boundaries have also been simulated, but the mobilities show little dependence on this. The present simulations result in mobilities and activation energies that are, respectively, significantly higher and somewhat lower than experimental values. A direct mimic of experimental observations is, however not the purpose of this study. Rather the present simulations are based on idealized dislocation structures and suggest that variations in the dislocation structures may play a dominant role in recrystallization dynamics and that local effects are very important phenomena, essential for the interpretation of recrystallization mechanisms.

  8. Mechanically Driven Grain Boundary Relaxation: A Mechanism for Cyclic Hardening in Nanocrystalline Ni

    DTIC Science & Technology

    2012-01-01

    nanocrystalline metals by dissipating energy and reducing the average atomic energy of the system, leading to higher strengths. The GB processes that...can relax the non-equilibrium grain boundary (GB) structures of nanocrystalline metals by dissipating energy and reducing the average atomic energy...simulations are used to show that cyclic mechanical loading can relax the non-equilibrium grain boundary (GB) structures of nanocrystalline metals by

  9. Atomic structure of a symmetric 27{degrees}[001] tilt grain boundary in MgO

    SciTech Connect

    Yan, Yanfa; Chisholm, M.F.; Pennycook, S.J.

    1997-04-01

    The atomic structure of a symmetric 27 degree[001] tilt grain boundary in magnesium oxide has been determined by high-resolution Z-contrast imaging using a 300kV VG HB603U scanning transmission electron microscope with a 1.3 A probe. The atomic configuration in the grain boundary core is found to be considerably less open than the structures proposed for similar materials.

  10. 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.

  11. NDT of Grain Boundaries in Microcrystalline Aluminum Alloy Using Methods of Nonlinear Acoustics

    SciTech Connect

    Korobov, Alexander I.; Mekhedov, Dmitry M.; Izosimova, Maria Y.

    2008-06-24

    The research of grain boundary influence on nonlinear elastic properties of aluminum alloy was carried out. It has been found that starting with certain threshold value of static tensile deformation, sharp increase of nonlinear acoustic parameter occurred. Compression deformation hasn't effect significantly on nonlinear elastic properties of polycrystal. On the basis of experimental data, distribution function of deformation on grain boundaries was calculated.

  12. Computer-Simulation Studies of Grain Boundary Systems and Molecular Solids.

    DTIC Science & Technology

    1983-04-20

    Brokman , "Evidence for Vacancy Mechanism in Grain Boundary Diffusion in Iron: A Molecular Dynamics Study," Physical Review Letters 47, 1148 (1981...3. R.W. Balluffi, T. Kwok, P.D. Bristowe, A. Brokman , P.S. Ho and *" S. Yip, "Determination of Vacancy Mechanism for Grain Boundary Self- Diffusion by...Balluffi, Professor G. Kalonji, Drs. P.D. Bristowe and A. Brokman (Department of Materials Science and Engineering, MIT), and Professor A.S. Argon

  13. 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.

  14. Young Investigator Program: Quasi-Liquid Grain Boundary Films in Refractory Metals

    DTIC Science & Technology

    2010-01-15

    Barabash VR, Prokofyev YG. Effects of Neutron- Irradiation on Properties of Refractory- Metals . J. Nucl. Mater. 1992. 191:421. [104] Singh BN, Evans...Final Technical Report Young Investigator Program: Quasi-Liquid Grain Boundary Films in Refractory Metals Grant. No.: FA9550-07-1-0125...5a. CONTRACT NUMBER Nanoscale Quasi-Liquid Grain Boundary Films in Refractory Metals FA9550-07-1-0125 5b. GRANT NUMBER 5c. PROGRAM

  15. Grain boundary diffusion in oriented Ni sub 3 Al bicrystals containing boron

    SciTech Connect

    Chou, Y.T.

    1990-12-20

    The present research program entitled Grain Boundary Diffusion in Oriented Ni{sub 3}Al Bicrystals Containing Boron'' was granted to Lehigh University for a period of three years (September 1, 1986 to August 31, 1989). The work on grain boundary diffusion in Ni{sub 3}Al was partially completed. On the other hand, a number of new properties have been explored. Some additional efforts have been made on diffusion in newly discovered oxide superconductors.

  16. An improved method to identify grain boundary creep cavitation in 316H austenitic stainless steel.

    PubMed

    Chen, B; Flewitt, P E J; Smith, D J; Jones, C P

    2011-04-01

    Inter-granular creep cavitation damage has been observed in an ex-service 316H austenitic stainless steel thick section weldment. Focused ion beam cross-section milling combined with ion channelling contrast imaging is used to identify the cavitation damage, which is usually associated with the grain boundary carbide precipitates in this material. The results demonstrate that this technique can identify, in particular, the early stage of grain boundary creep cavitation unambiguously in materials with complex phase constituents.

  17. Grain Boundary Curvature in a Model Ni-Based Superalloy (Preprint)

    DTIC Science & Technology

    2006-07-01

    AFRL-ML-WP-TP-2006-482 GRAIN BOUNDARY CURVATURE IN A MODEL Ni-BASED SUPERALLOY (PREPRINT) Kai Song and Mark Aindow JULY 2006... MODEL Ni-BASED SUPERALLOY (PREPRINT) 5c. PROGRAM ELEMENT NUMBER 62712E 5d. PROJECT NUMBER K720 5e. TASK NUMBER 01 6. AUTHOR(S) Kai Song...AFRL/WS 06-1882, 09 Aug 2006. 14. ABSTRACT The local grain boundary curvature in a model Ni-based superalloy was measured experimentally using

  18. Multiscale modeling approach for calculating grain-boundary energies from first principles

    SciTech Connect

    Shenderova, O.A.; Brenner, D.W.; Nazarov, A.A.; Romanov, A.E.; Yang, L.H.

    1998-02-01

    A multiscale modeling approach is proposed for calculating energies of tilt-grain boundaries in covalent materials from first principles over an entire misorientation range for given tilt axes. The method uses energies from density-functional calculations for a few key structures as input into a disclination structural-units model. This approach is demonstrated by calculating energies of {l_angle}001{r_angle}-symmetrical tilt-grain boundaries in diamond. {copyright} {ital 1998} {ital The American Physical Society}

  19. Grain boundary stability governs hardening and softening in extremely fine nanograined metals

    NASA Astrophysics Data System (ADS)

    Hu, J.; Shi, Y. N.; Sauvage, X.; Sha, G.; Lu, K.

    2017-03-01

    Conventional metals become harder with decreasing grain sizes, following the classical Hall-Petch relationship. However, this relationship fails and softening occurs at some grain sizes in the nanometer regime for some alloys. In this study, we discovered that plastic deformation mechanism of extremely fine nanograined metals and their hardness are adjustable through tailoring grain boundary (GB) stability. The electrodeposited nanograined nickel-molybdenum (Ni-Mo) samples become softened for grain sizes below 10 nanometers because of GB-mediated processes. With GB stabilization through relaxation and Mo segregation, ultrahigh hardness is achieved in the nanograined samples with a plastic deformation mechanism dominated by generation of extended partial dislocations. Grain boundary stability provides an alternative dimension, in addition to grain size, for producing novel nanograined metals with extraordinary properties.

  20. 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.

  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. Evidence of grain-boundary-sliding-induced cavitation in ceramics under compression

    SciTech Connect

    Blanchard, C.R.; Chan, K.S. )

    1993-07-01

    Detailed microscopy of two crept aluminas, one with (AD99) and one without (Lucalox) a grain boundary glassy phase, has been performed to determine the pertinent damage mechanisms during creep. Evidence is presented for a nucleation-controlled cavitation process where creep cavities nucleate primarily on two-grain facets, followed by cavity growth and coalescence to form grain-facet-sized cavities and microcracks. A variety of creep cavity morphologies were observed in Lucalox, including spheroidal and irregularly shaped cavities. The latter finding implies a strong influence of crystallographic orientation and the corresponding surface energy of the cavitated planes on the cavity shaped. In contrast, classical spheroidal cavities were observed in AD99 due to the presence of a viscous phase along grain boundaries. Direct evidence for grain boundary sliding as the process driving force for cavitation in Lucalox is presented together with evidence for the nucleation of creep cavities at grain boundary ledges. These findings are compared to the grain boundary sliding (GBS) and small-angle neutron scattering (SANS) measurements performed previously on the same systems. Based on this study, the cavity nucleation process in the glassy-phase- and non-glassy-phase-containing aluminas is apparently similar as both involve the nucleation of rows of equally sized and equally spaced cavities.

  3. Combined measurement of surface, grain boundary and lattice diffusion coefficients on olivine bi-crystals

    NASA Astrophysics Data System (ADS)

    Marquardt, Katharina; Dohmen, Ralf; Wagner, Johannes

    2014-05-01

    Diffusion along interface and grain boundaries provides an efficient pathway and may control chemical transport in rocks as well as their mechanical strength. Besides the significant relevance of these diffusion processes for various geologic processes, experimental data are still very limited (e.g., Dohmen & Milke, 2010). Most of these data were measured using polycrystalline materials and the formalism of LeClaire (1951) to fit integrated concentration depth profiles. To correctly apply this formalism, certain boundary conditions of the diffusion problem need to be fulfilled, e.g., surface diffusion is ignored, and furthermore the lattice diffusion coefficient has to be known from other studies or is an additional fitting parameter, which produces some ambiguity in the derived grain boundary diffusion coefficients. We developed an experimental setup where we can measure the lattice and grain boundary diffusion coefficients simultaneously but independent and demonstrate the relevance of surface diffusion for typical grain boundary diffusion experiments. We performed Mg2SiO4 bicrystal diffusion experiments, where a single grain boundary is covered by a thin-film of pure Ni2SiO4 acting as diffusant source, produced by pulsed laser deposition. The investigated grain boundary is a 60° (011)/[100]. This specific grain boundary configuration was modeled using molecular dynamics for comparison with the experimental observations in the transmission electron microscope (TEM). Both, experiment and model are in good agreement regarding the misorientation, whereas there are still some disagreements regarding the strain fields along the grain boundary that are of outmost importance for the strengths of the material. The subsequent diffusion experiments were carried out in the temperature range between 800° and 1450° C. The inter diffusion profiles were measured using the TEMs energy dispersive x-ray spectrometer standardized using the Cliff-Lorimer equation and EMPA

  4. Reconstruction of α-Iron <100> Symmetric Tilt Grain Boundaries Σ17(410) and Σ13(510)

    NASA Astrophysics Data System (ADS)

    Vitkovská, Eva; Ballo, Peter

    2016-12-01

    A detailed numerical study on structure of symmetric tilt grain boundaries in α-iron is presented. The study is focused on structural and energetic optimization of <100> grain boundaries Σ5(210), Σ5(310), Σ17(410) and Σ13(510). Particular attention is given to grain boundary reconstruction, which is characterized by increased atomic density in grain boundary plane compared to bulk. The results of our numerical experiments significantly improved our knowledge about the migration of atoms between planes perpendicular as well as parallel to GB plane as an essential part of grain boundary reconstruction.

  5. 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

  6. 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.

  7. Enhancing grain boundary ionic conductivity in mixed ionic–electronic conductors

    DOE PAGES

    Lin, Ye; Fang, Shumin; Su, Dong; ...

    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

  8. 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].

  9. Phase-Field Modeling of Grain-Boundary Grooving Under Electromigration

    NASA Astrophysics Data System (ADS)

    Mukherjee, Arnab; Ankit, Kumar; Mukherjee, Rajdip; Nestler, Britta

    2016-12-01

    In the present work, we study the phenomenon of grain-boundary grooving under electromigration using a phase-field method. The specific focus of the work is to explore the role of grain boundaries as potential electromigration pathways. We consider the evolution of grooves under the combined influence of capillary and electromigration-mediated surface diffusion and electromigration-induced grain-boundary diffusion. Mechanisms of grooving are elucidated using flux density maps that indicate various regimes depending upon the direction of net material transport. When grain-boundary atomic mobility is lower than the surface mobility, the groove depth is found to be lower than that evolving solely under surface diffusion (no electromigration). At comparable or larger values of grain-boundary atomic mobility, grooving is initially expedited but shows groove replenishment at later stages. A detailed investigation using the phase-field method reveals the influence of an incumbent healing mechanism on grain-boundary grooving which is electrically induced. The drift characteristics such as edge and root displacement and velocity are examined in light of this assuaging effect.

  10. Deformation of nanocrystalline binary aluminum alloys with segregation of Mg, Co and Ti at grain boundaries

    NASA Astrophysics Data System (ADS)

    Zinovev, A. V.; Bapanina, M. G.; Babicheva, R. I.; Enikeev, N. A.; Dmitriev, S. V.; Zhou, K.

    2017-01-01

    The influence of the temperature and sort of alloying element on the deformation of the nanocrystalline (NC) binary Al alloys with segregation of 10.2 at % Ti, Co, or Mg over grain boundaries has been studied using the molecular dynamics. The deformation behavior of the materials has been studied in detail by the simulation of the shear deformation of various Al bicrystals with the grain-boundary segregation of impurity atoms, namely, Ti, Co, or Mg. The deformation of bicrystals with different grain orientation has been studied. It has been found that Co introduction into grain boundaries of NC Al has a strengthening effect due to the deceleration of the grain-boundary migration (GBM) and difficulty in the grain-boundary sliding (GBS). The Mg segregation at the boundaries greatly impedes the GBM, but stimulates the development of the GBS. In the NC alloy of Al-Ti, the GBM occurs actively, and the flow-stress values are close to the values characteristic of pure Al.

  11. Analytical electron microscopy of grain boundaries in high-strength steels

    SciTech Connect

    Skogsmo, J.; Atrens, A. . Dept. of Mining and Metallurgical Engineering)

    1994-04-01

    Phosphorus could be detected at prior austenite grain boundaries (PAGB) in high-strength alloy steels quenched and tempered at 500 C when using a VG's HB 501 dedicated field emission STEM but not with a conventional JEOL 4000FX STEM. No phosphorus was detected at PAGB's in the as-quenched materials or away from PAGB's in tempered materials of either type. The grain boundary coverage of phosphorus was, assuming a specimens thickness of 80nm, 0.7 monolayers for the 3.5NiCrMoV rotor steel and 0.4 monolayers for the AISI 4340 steel. The grain boundary concentration of phosphorus, assuming a specimens thickness of 80 nm and a segregated layer thickness of 1 nm, for the 3.5NiCrMoV rotor steel was 6 wt% and for AISI 4340 4 wt%. Compared to the bulk concentration of about 0.01 wt% this means that the enrichment factor of P to the grain boundaries was several hundred times (610 respectively 370). The measurements showed no correlation between the stress corrosion crack growth rate and the grain boundary phosphorus concentration. The yield strength, however, decreased after tempering while the phosphorus concentration at the grain boundaries increased.

  12. Direct observation of liquid-like behavior of a single Au grain boundary

    NASA Astrophysics Data System (ADS)

    Casillas, Gilberto; Ponce, Arturo; Velázquez-Salazar, J. Jesús; José-Yacamán, Miguel

    2013-06-01

    Behavior of matter at the nanoscale differs from that of the bulk due to confinement and surface effects. Here, we report a direct observation of liquid-like behavior of a single grain boundary formed by cold-welding Au nanoparticles, 40 nm in size, by mechanical manipulation in situ TEM. The grain boundary rotates almost freely due to the free surfaces and can rotate about 90 degrees. The grain boundary sustains more stress than the bulk, confirming a strong bonding between the nanoparticles. Moreover, this technique allows the measurement of the surface diffusion coefficient from experimental observations, which we compute for the Au nanoparticles. This methodology can be used for any metal, oxide, semiconductor or combination of them.Behavior of matter at the nanoscale differs from that of the bulk due to confinement and surface effects. Here, we report a direct observation of liquid-like behavior of a single grain boundary formed by cold-welding Au nanoparticles, 40 nm in size, by mechanical manipulation in situ TEM. The grain boundary rotates almost freely due to the free surfaces and can rotate about 90 degrees. The grain boundary sustains more stress than the bulk, confirming a strong bonding between the nanoparticles. Moreover, this technique allows the measurement of the surface diffusion coefficient from experimental observations, which we compute for the Au nanoparticles. This methodology can be used for any metal, oxide, semiconductor or combination of them. Electronic supplementary information (ESI) available. See DOI: 10.1039/c3nr01501g

  13. 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

  14. The habit of crystals in aggregates: five parameter grain boundary characterization of olivine

    NASA Astrophysics Data System (ADS)

    Marquardt, K.; Rohrer, G. S.; Morales, L. F. G.; De Graef, M.; Farla, R. J.

    2016-12-01

    There is growing evidence that the presence of interfaces in rocks, including phase and grain boundaries influence macroscopic properties. To model resulting bulk rock properties and ultimately interpret geophysical signals, such as electrical conductivity, knowledge about the relative abundance of specific grain boundaries is needed. To date, neither the anisotropic frequency of appearance of specific grain boundaries nor its dependence on chemical composition is known for rock forming minerals. Here, we report detailed interface characterizations in olivine, the most abundant phase in the upper mantle. To obtain the area distribution of the geometrically varying interfaces, which is among the most fundamental information, we used electron backscatter diffraction (EBSD) to detect the orientations of over 3x104grains corresponding to more than 6000 mm 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 et al. 2004). We discuss data collected from different olivine aggregates with chemical compositions ranging from Mg2SiO4 forsterite to Mg1.8Fe0.2SiO4 derived from different synthesis methods. We show that standard EBSD indexing as commonly used is sufficient for many applications, but when characterizing grain boundaries higher accuracy and precision is fundamental and provided by the new dictionary indexing approach, where clean up procedures, that can cause artifacts, are superfluous. The grain boundary planes show a preference for low index planes, which is in agreement with observations on other materials (e.g. MgO, TiO2, SrTiO3, MgAl2O4). We find that the principal crystallographic planes have the lowest energies resul