Science.gov

Sample records for al grain boundaries

  1. 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.

  2. 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.

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

    PubMed Central

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

    2016-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  5. 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. 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.

  7. 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.

  8. 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

  9. 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.

  10. Nickel segregation to grain boundaries in Ni sub 3 Al alloys

    SciTech Connect

    Subramanian, R.; Robertson, I.M.; Birnbaum, H.K. )

    1991-12-01

    This paper reports that a considerable research effort has been undertaken to understand the improved ductility of hypo-stoichiometric Ni{sub 3} Al containing B relative to stoichiometric and hyper-stoichiometric alloys. A variety of techniques have shown that in ductile alloys, the level of B at the grain boundary is significantly higher than in the matrix and that the B exhibits equilibrium segregation over distances of the order of 1 nm from the boundaries. The concentration of nickel at the boundaries is less certain. Some measurements have shown somewhat enhanced Ni concentrations within 1 nm of the grain boundaries and correlations between B and Ni segregation, while in others a small amount of Ni segregation was observed but with no correlation to B segregation, and on others no Ni segregation was observed. Baker et al. report the formation of a second phase extending for distances of about 20 nm from the boundaries and having very high Ni concentrations in hypo-stoichiometric Ni{sub 3}Al containing B. These different results may reflect the different material preparation and annealing procedures that have been used. Horton and Liu have shown that the presence of the Ni-rich second phase was not necessary for the ductility of Ni{sub 3}Al. It has been suggested that a disordered fcc layer may exist at B enriched grain boundaries, and that this disorder may enhance Ni{sub 3}Al ductility by making it easier for dislocation to be transmitted through the grain boundaries.

  11. Direct Evidence of Nanometric Invasionlike Grain Boundary Penetration in the Al/Ga System

    SciTech Connect

    Pereiro-Lopez, E.; Cloetens, P.; Ludwig, W.; Bellet, D.; Lemaignan, C.

    2005-11-18

    We report the first in situ results of deformation during grain boundary penetration in the Al/Ga system, obtained with a novel, nondestructive hard x-ray synchrotron projection microscopy technique. Focusing the beam to a state-of-the-art spot size of 90x90 nm{sup 2}, we demonstrate that penetration is accompanied by continuous relative separation of the Al grains of the same final amplitude as the final Ga layer thickness in the absence of external stress. The formation of nanometric intergranular liquid layers is originated by a crack propagation process and inherently implies the presence of weak stress levels.

  12. The influence of boron-doping on the effectiveness of grain boundary hardening in Ni{sub 3}Al

    SciTech Connect

    Lee, C.S.; Lai, J.K.L.; Han, G.W. |; Smallman, R.E.; Feng, D.

    1999-04-23

    The influence of boron-doping on the effectiveness of grain boundary hardening in Ni{sub 3}Al has been investigated by measuring microhardness profiles across grain boundaries of binary and boron-doped Ni{sub 3}Al bicrystals. It was found that although boron gives rise to significant solution strengthening in Ni{sub 3}Al, the effectiveness of grain boundary hardening in Ni{sub 3}Al is lessened by the addition of boron. Furthermore, the contribution of grain boundary hardening to the overall strength decreases as the segregation extent of boron at the grain boundary increases. A theoretical model of grain boundary hardening considering the various effects of boron-doping has been developed. Application of the model can deconvolute the individual effects of boron-doping on solution hardening, distribution of microcavities along grain boundaries and the interaction of dislocations on different slip systems. Analyzing the experimental results with the model suggests that boron-doping can (1) improve the transfer efficiency of shear stress across a grain boundary by reducing the amount of microcavities along the grain boundary; (2) suppress the hardening effect from the interaction of dislocations moving on different slip systems; and (3) cause a significant solution hardening effect.

  13. Dynamic recrystallization and grain boundary migration in B2 FeAl

    NASA Technical Reports Server (NTRS)

    Baker, I.; Gaydosh, D. J.

    1987-01-01

    Transmission electron microscopy and optical microscopy were used to examine polycrystalline specimens of the B2-structured alloy FeAl strained under tension to fracture at elevated temperature. Strain-induced grain boundary migration was observed above 900 K and dynamic recrystallization was found at 1000 K and 1100 K. Little evidence of dynamic recovery was evident but some networks were formed at 1100 K.

  14. Structure and nanomechanical characteristics of Al-Cu-Mg-Si alloy with partly liquated grain boundaries upon heat treatment

    NASA Astrophysics Data System (ADS)

    Chikova, O. A.; Reznik, P. L.; Ovsyannikov, B. V.

    2016-12-01

    The microstructure, phase composition, and mechanical characteristics of the structural constituents of an Al-Cu-Mg-Si alloy in which the liquation of grain boundaries occurred during heat treatment have been studied. Bands of the (Al + Al15(Fe, Mn)3Si2) eutectics have been observed at the grain boundaries. An algorithm for calculating the additional pressure, which results from mechanical impact on the metal containing these bands has been described.

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

    NASA Technical Reports Server (NTRS)

    Ruggles, Timothy; Hochhalter, Jacob; Homer, Eric

    2016-01-01

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

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

    SciTech Connect

    Kumar, Mohit; Basu, Tanmoy; Som, Tapobrata

    2016-01-07

    In this paper, based on piezoforce measurements, we show the presence of opposite polarization at grains and grain boundaries of Al-doped ZnO (AZO). The polarization can be flipped by 180° in phase by switching the polarity of the applied electric field, revealing the existence of nanoscale pseudoferroelectricity in AZO grown on Pt/TiO{sub 2}/SiO{sub 2}/Si substrate. We also demonstrate an experimental evidence on local band bending at grain boundaries of AZO films using conductive atomic force microscopy and Kelvin probe force microscopy. The presence of an opposite polarization at grains and grain boundaries gives rise to a polarization-driven barrier formation at grain boundaries. With the help of conductive atomic force microscopy, we show that the polarization-driven barrier along with the defect-induced electrostatic potential barrier account for the measured local band bending at grain boundaries. The present study opens a new avenue to understand the charge transport in light of both polarization and electrostatic effects.

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

    NASA Astrophysics Data System (ADS)

    Kumar, Mohit; Basu, Tanmoy; Som, Tapobrata

    2016-01-01

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

  18. Grain boundary segregation of cation dopants in {alpha}-Al{sub 2}O{sub 3} scales

    SciTech Connect

    Pint, B.A.; Alexander, K.B.

    1996-12-31

    A Fe-20at.%Cr-10%Al matrix was dispersed with a wide range of different oxides in order to study the effect of oxygen-active dopants on the high-temperature growth and adhesion of {alpha}-Al{sub 2}O{sub 3} scales. Effect of these various cation dopants on the alumina scale microstructure was correlated with dopant ion segregation to the {alpha}-Al{sub 2}O{sub 3} grain boundaries using analytical electron microscopy. Elements such as Mn and V showed little effect on the oxide scale and were not observed to segregate. Elements such as Y and Gd resulted in finer, more columnar {alpha}-Al{sub 2}O{sub 3} grains and were segregated to scale grain boundaries. However, Ti, Ta, Ca, and Nb also were found to segregate but had a lesser effect on scale morphology. This indicates that cation segregation to scale grain boundaries is not a sufficient condition to achieve beneficial oxidation effects. The driving force for segregation in growing alumina scales is discussed.

  19. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2017-01-01

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

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

    SciTech Connect

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

    2016-11-01

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

  2. Grain-boundary sliding measurements in Al[sub 2]O[sub 3] by machine vision photogrammetry

    SciTech Connect

    Blanchard, C.R.; Page, R.A. )

    1991-01-01

    The nucleation, growth and coalescence of grain-boundary cavities is the primary damage mechanism observed during creep of structural ceramics. Furthermore, grain-boundary sliding (GBS) has been identified as the driving force process. Although the creep characteristics of structural ceramics have been extensively studied, very little is known about the details of GBS during creep and how GBS relates to cavitation kinetics. This paper presents the results of a study using a machine vision system to measure Mode 2 GBS displacements in a Lucalox Al[sub 2]O[sub 3]. Specifically, sliding displacements as large as 0.4 [mu]m were measured. The measured displacements indicate that some grain boundaries experienced shear strains and strain rates of 4,200% and 2.3 [times] 10[sup [minus]2]s[sup [minus]1], respectively. The techniques utilized for these measurements are described in detail, and data gathered during a 2 1/2 h compressive creep test under a stress of 138 MPa at 1,600 C are presented and discussed.

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

    SciTech Connect

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

    2014-09-22

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

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

    DOE PAGES

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

    2016-11-01

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

  5. The effect of elastic anisotropy on the direction and faceting of chemically induced grain boundary migration in Al[sub 2]O[sub 3

    SciTech Connect

    Lee, Ho Yong; Kang, Suk Joong L. . Dept. of Ceramic Science and Engineering); Yoon, Duk Yong . Dept. of Material Science and Engineering)

    1993-08-01

    The coherency strain energy of a Fe[sub 2]O[sub 3] diffusion zone is calculated to be maximum at the (0001) surface of Al[sub 2]O[sub 3] grain. An Al[sub 2]O[sub 3] single crystal has been diffusion bonded at its (0001) surface of Al[sub 2]O[sub 3] piece to form (0001) grain boundaries. When this specimen is heat-treated at 1,600C in the presence of Fe[sub 2]O[sub 3], all of the (0001) grain boundaries migrate to the direction of the single crystal, producing behind them zones enriched with Fe[sub 2]O[sub 3]. The migrating (0001) boundaries show faceting due to the appearance of boundary segments with different orientations moving more slowly than the initial (0001) segment. These results are consistent with the coherency strain theory for the initiation and continuation of the migration.

  6. 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

  7. Nickel self-diffusion along grain boundaries in Ni{sub 3}Al-base intermetallic alloys

    SciTech Connect

    Zulina, N.P.; Bolberova, E.V.; Razumovskii, I.M.

    1996-09-01

    {sup 63}Ni self-diffusion along grain boundaries (GBs) in intermetallic alloys Ni-25.2Al, Ni-24.9Al-4.8W, Ni-24.2Al-4.7Cr, Ni-19.3Al-4.5Hf and Ni-27.6Al-4.9Co (at.%) has been investigated by the radiotracer technique. The usual darkening in the positions of GBs on the autoradiographs obtained on the parallel and inclined sections of the specimens was observed. The diffusion penetration profiles were measured by the serial sectioning technique. Using the near-surface parts of the profiles which characterize lattice diffusion, the volume diffusion coefficients D were estimated. For pure Ni{sub 3}Al the agreement of the measured high temperature values of D with those of Bronfin et al. is good. By using the D-values and processing the tails of the measured profiles the GB diffusivity P (P = D{prime}{delta}, where D{prime} is the GB diffusion coefficient, {delta} the GB width) was calculated. The obtained P values followed an Arrhenius dependence at high temperatures: Ni-Al, T = 1,273--1,073 K, Q{prime} = 195 kJ/mol, P{sub 0} = 1 {times} 10{sup {minus}12}m{sup 3}/s; Ni-Al-Hf, T = 1,373--1,023 K, Q{prime} = 219 kJ/mol, P{sub 0} = 6.4 {times} 10{sup {minus}12}m{sup 3}/s; Ni-Al-W, T = 1,373--1,023 K, Q{prime} = 217 kJ/mol, P{sub 0} = 3.3 {times} 10{sup {minus}12}m{sup 3}/s; Ni-Al-Co, T = 1,273--1,023 K, Q{prime} = 189 kJ/mol, P{sub 0} = 6.8 {times} 10{sup {minus}13}m{sup 3}/s; Ni-Al-Cr, T = 1,323--1,023 K, Q{prime} = 265 kJ/mol, P{sub 0} = 1.8 {times} 10{sup {minus}9}m{sup 3}/s. By using the obtained D and P values the GB energy {gamma} in Ni{sub 3}Al and its alloys was estimated by the Borisov et al. semiempirical relationship. The {gamma}-values calculated exhibit a strong positive temperature dependence, which is usually revealed in metallic alloys containing elements with a strong tendency to GB segregation.

  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. Role of Grain Boundaries in the Mechanism of Plasma Hydrogenation of Nanocrystalline MgAl Films

    SciTech Connect

    Milcius, Darius; Pranevicius, Liudas; Templier, Claude; Bobrovaite, Birute; Barnackas, Irmantas

    2006-05-24

    Nanocrystalline aluminum hydrides (alanates) are potential hydrogen storage materials for PEM fuel cell applications. One of candidates is magnesium alanate, Mg(AlH4)2, which contains 9.3 wt. % of hydrogen. In the present work, the effects of Ti catalyst in improving the kinetics of hydrogen uptake and release are investigated. The 2-5 {mu}m thick MgAl films have been hydrogenated employing plasma immersion ion implantation technique as a function of Ti-content. Nanocrystalline MgAl films were prepared by magnetron sputter deposition in vacuum. Titanium atoms were incorporated simultaneously into the growing film. Morphological and structural properties were studied by scanning electron and atomic force microcopies and X-ray diffraction technique. It is shown that the microstructure of the hydrided/dehydrided MgAl film is highly defected and demonstrates dispersed/amorphous cluster-like structure. Ti atoms in MgAl film kinetically enhance the dehydrogenation of magnesium alanate film. For Ti-doped MgAl film the dehydrogenation process becomes about 1.5 times shorter and the dehydrogenation temperature about 50 K less than for Ti-undoped film for the temperature rise rate equal to 18 K-min-1. It is shown when hydrogenated MgAl film is exposed to air a compact amorphous Al2O3 layer with typically 3-5 nm thickness grows on the surface. Thin native oxide acts as a permeation barrier for hydrogen. It has been found that the major part of hydrogen effuses at {approx}630 K and the effusion process is controlled by the migration of hydrogen through the surface oxide layer.

  10. Observations of grain-boundary sliding and surface topography in an 8090 Al alloy after uniaxial and biaxial superplastic deformation

    SciTech Connect

    Chen, T.R.; Huang, J.C.

    1999-01-01

    The surface topography of an 8090 aluminum alloy was studied after uniaxial or biaxial superplastic deformation, with particular reference to grain-boundary sliding (GBS) offsets, grain rotation angles, formation of striated bands (SBs) or fibers, cavity distribution, and cavity formation mechanisms. Additionally, the contribution of GBS or grain separation to the overall strain was evaluated. Striated bands were observed and are thought to be the newly exposed faces of the grains inclined to the specimen`s surface. They were formed by sliding of grains upward and downward relative to the specimen surface. Grooves and crests inside SBs were formed from the relative motion of grain-boundary defects. Fibers were observed and are thought to be the further development of the SBs resulting from the formation of elongated cavities and grain separation. More cavitation was found in equibiaxially strained regions than in other regions subjected to approximately equivalent levels of strain. About 50 pct of the total strain was contributed to GBS in the uniaxial tensile-loaded specimens, as compared to about 30 pct in the biaxial-strained specimens. The effects of grain separation, grain rotation, and secondary GBS may be the reasons for the reduction of the observed strain contribution from GBS in biaxially strained specimens.

  11. 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.

  12. Effects of Heat Treatment on Grain-Boundary β-Mg17Al12 and Fracture Properties of Resistance Spot-Welded AZ80 Mg Alloy

    NASA Astrophysics Data System (ADS)

    Niknejad, Seyed Tirdad; Liu, Lei; Nguyen, Tam; Lee, Mok-Young; Esmaeili, Shahrzad; Zhou, Norman Y.

    2013-08-01

    The distribution and morphology of β-Mg17Al12 intermetallic phase in resistance spot-welded AZ80 Mg alloy were investigated by means of optical microscopy, scanning electron microscopy, and X-ray diffraction. The influence of intermetallic phase on mechanical strength was studied by tensile shear testing and fractography. The results showed that continuous networks of β-Mg17Al12 formed along grain boundaries in both the nugget and heat-affected zone of the spot-welded AZ80 Mg alloy. Those continuous grain-boundary β-Mg17Al12 networks acted as effective crack propagation paths, which had negative effects on the weld strength. Post-weld solution heat treatment effectively reduced the amount of β-Mg17Al12 and broke the grain-boundary intermetallic networks in both the nugget and heat-affected zone. This significantly increased the weld strength of AZ80 Mg alloy and changed the fracture mode from nugget pull-out in the as-welded condition to through-thickness after heat treatment.

  13. 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

  14. 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

  15. 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

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. On the absence of shear cracking and grain boundary cavitation in secondary tensile regions of Ti-6Al-4V-0.1B alloy during hot (α + β)-compression

    NASA Astrophysics Data System (ADS)

    Roy, Shibayan; Suwas, Satyam

    2014-02-01

    Deformation instabilities, such as shear cracking and grain boundary cavitation, which are observed in the secondary tensile region of Ti-6Al-4V alloy during compressive deformation in the (α + β)-phase field, do not form in Ti-6Al-4V-0.1B alloy when processed under the same conditions. This has been attributed to the microstructural modifications, e.g. the absence of grain boundary α and adjacent grain boundary retained β layers and a lower proportion of 90o-misoriented α-colonies that occur with boron addition.

  1. 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.

  2. 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.

  3. 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.

  4. Vacancy-enhanced mechanism for helium diffusion along Σ7 grain boundary in α-Al2O3: A first principle study

    NASA Astrophysics Data System (ADS)

    Wang, Fei; Lai, Wensheng; Li, Rusong; He, Bin; Li, Sufen

    2017-02-01

    Helium migration behavior in the bulk and along the rhombohedral Σ7 grain boundary (GB) of α-Al2O3 has been studied via first-principles calculations based on the projector-augmented wave method. It turns out that the formation energies of helium in the α-Al2O3 bulk and in the rhombohedral Σ7 GB area are 2.12 eV and 3.15 eV, respectively. The energy barrier for helium migration in bulk is 2.28 eV, indicating that helium is difficult to diffuse. Moreover, the calculations also reveal that the radiation-induced O vacancies are favored to aggregate to the Σ7 GB plane, forming a zigzag O vacancy chain. In such circumvent, however, the energy barrier for helium diffusion along vacancy chain is significantly reduced to 0.61 eV, suggesting such O vacancy chain would provide the fast diffusion path for helium to escape from α-Al2O3 due to its large positive formation energy in the bulk.

  5. 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.

  6. 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.

  7. 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.

  8. Ab initio local-energy and local-stress analysis of tensile behaviours of tilt grain boundaries in Al and Cu

    NASA Astrophysics Data System (ADS)

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

    2017-01-01

    Tensile deformation and failure of Σ9 tilt grain boundaries (GBs) in Al and Cu have been examined by first-principles tensile tests (FPTTs). Local-energy and local-stress schemes were applied to clarify the variations of local energies and local hydrostatic stresses for all atoms during the deformation process. The GBs in Al and Cu exhibited quite different tensile behaviours in the FPTTs, despite their similar initial configurations. For the Al GB, there are two stages of deformation before failure. In the first stage, the back bonds of the interfacial bonds are mainly stretched, due to special high strength of the interfacial reconstructed bonds. In the second stage, the interfacial bonds begin to be significantly stretched due to high concentrated stresses, while stretching of the back bonds is suppressed. The atoms at the interfacial, back and bulk bonds have very different variations of local energies and local stresses during each stage, because the behaviour of each atom is significantly dependent on each local structural change due to the high sensitivity of sp electrons to the local environment in Al. The Cu GB has much higher tensile strength, and a natural introduction of stacking faults (SFs) occurs via the {111}< 112> shear slip in the bulk regions between the interfaces before the maximum stress is reached. This is caused by the smaller SF energy and lower ideal shear strength of Cu than Al, and is triggered by highly accumulated local energies and stress at the interface atoms. The local-energy distribution around the SF is consistent with the previous theoretical estimation. After the introduction of the SF, the local energies and stresses of all the atoms in the Cu GB supercell tend to become similar to each other during the tensile process, in contrast to the inhomogeneity in the Al GB. The origins of the different tensile behaviours observed for Al and Cu GBs are discussed with respect to the different bonding natures of Al and Cu, which are

  9. 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.

  10. 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.

  11. Mechanical Behavior of Ultrafine-grained Al Composites Reinforced with B4C Nanoparticles

    DTIC Science & Technology

    2011-07-01

    nanoparticles on grain boundaries , which was reported in micromet- ric- grained Al composites exceeding 4 vol.% nanoparti- cles [11], was not observed in... boundaries and within grains in (b) are marked with circles and arrows, respectively. Z. Zhang et al. / Scripta Materialia 65 (2011) 652–655 653 size of... grain boundaries , which effectively limits grain growth [11]. For the 3.5-nB4C– 30CG sample, the average grain size of the CG constit- uent was

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Effect of Mn and Cr additions on kinetics of recrystallization and parameters of grain-boundary relaxation of Al-4.9Mg alloy

    NASA Astrophysics Data System (ADS)

    Mikhailovskaya, A. V.; Golovin, I. S.; Zaitseva, A. A.; Portnoi, V. K.; Dröttboom, P.; Cifre, J.

    2013-03-01

    Methods of microstructural analysis, measurements of hardness, and temperature and time dependences of internal friction (TDIF and TDIF(iso), respectively) have been used to study recrystallization in cold-rolled alloys and grain-boundary relaxation in annealed alloys. A complex analysis of the effect of additions of transition metals (Mn, Cr) on the magnitude of the activation energy of the background of the internal friction in deformed and annealed states and on the activation parameters of grain-boundary relaxation has been performed. Methods of amplitude dependences of internal friction (ADIF) have been used to determine the critical amplitude that corresponds to the beginning of microplastic deformation in the alloys at different temperatures.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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

  12. 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.

  13. 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)

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. 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.

  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. 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.

  5. 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

  6. 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

  7. 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.

  8. 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

  9. 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.

  10. 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.

  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

    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

  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. 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.

  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. 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.

  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. Density functional calculation of activation energies for lattice and grain boundary diffusion in alumina

    NASA Astrophysics Data System (ADS)

    Lei, Yinkai; Gong, Yu; Duan, Zhiyao; Wang, Guofeng

    2013-06-01

    To acquire knowledge on the lattice and grain boundary diffusion processes in alumina, we have determined the activation energies of elementary O and Al diffusive jumps in the bulk crystal, Σ3(0001) grain boundaries, and Σ3(101¯0) grain boundaries of α-Al2O3 using the first-principles density functional theory method. Specifically, we calculated the activation energies for four elementary jumps of both O and Al lattice diffusion in alumina. It was predicted that the activation energy of O lattice diffusion varied from 3.58 to 5.03 eV, while the activation energy of Al lattice diffusion ranged from 1.80 to 3.17 eV. As compared with experimental measurements, the theoretical predictions of the activation energy for lattice diffusion were lower and thus implied that there might be other high-energy diffusive jumps in the experimental alumina samples. Moreover, our results suggested that the Al lattice diffusion was faster than the O lattice diffusion in alumina, in agreement with experiment observations. Furthermore, it was found from our calculations for α-Al2O3 that the activation energies of O and Al grain boundary diffusion in the high-energy Σ3(0001) grain boundaries were significantly lower than those of the lattice diffusion. In contrast, the activation energies of O and Al grain boundary diffusion in the low-energy Σ3(101¯0) grain boundaries could be even higher than those of the lattice diffusion.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  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. 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.

  11. 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.

  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. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. 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

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. 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

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

    SciTech Connect

    Baker, I.

    1990-04-16

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

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

    SciTech Connect

    Baker, I.

    1990-04-16

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

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Electronic and plasmonic phenomena at graphene grain boundaries

    NASA Astrophysics Data System (ADS)

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

    2013-11-01

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

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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

  20. 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.

  1. 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.

  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. 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.

  4. 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

  5. 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

  6. 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)

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

    SciTech Connect

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

    1999-05-19

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

  8. 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

  9. Grain-Boundary Plasticity and the Strength of the Upper Mantle

    NASA Astrophysics Data System (ADS)

    Raterron, P.; Bollinger, C.; Hilairet, N.; Merkel, S.

    2014-12-01

    The rheology of the Earth's upper mantle is controlled by the plasticity of olivine-rich rocks. Despite considerable efforts to better understand their plasticity, experimental flow laws fail to explain important geodetic and geophysical observations, such as fast post-seismic surface displacements or the "elusiveness" of the lithosphere-asthenosphere boundary beneath cratons. The plasticity of olivine single crystals is well understood and was experimentally quantified to mantle pressures and temperatures (e.g., Bai et al., 1991, JGR, 96, 2441-2463; Raterron et al., 2012, PEPI, 200-201, 105-112). The plasticity of aggregates, however, involves additional mechanisms, and the fundamental question of the amount of strain accommodation at grain boundaries remain unanswered. In this study, we compare the plasticity of olivine aggregates deformed experimentally at mantle conditions (Durham et al., 2009, PEPI, 172, 67-73; Hilairet et al., 2012, JGR, 117, B01203 ; Bollinger et al., 2013, PEPI, 228, 211-219) to that of single crystals and demonstrate that strain at grain boundaries can be orders of magnitude larger than intracrystalline strain. We further show that the proportion of grain-boundary strain decreases with increasing temperature and stress. Applied along mantle geotherms, our results shows that grain boundary plasticity is dominant in the shallow mantle. The strength of olivine in the lithosphere can be more than one order of magnitude lower than predicted by classical flow laws (Hirth and Kohlstedt, 2003, AGU Geophys. Monogr, 138, 83-105). In the deep upper mantle, grain boundary plasticity vanishes and strain is mostly accommodated within the grains.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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}.

  18. Grain Boundary Microstructures of Wet and Dry Recrystallizing Marble

    NASA Astrophysics Data System (ADS)

    de Bresser, H.; Urai, J.; Olgaard, D.

    2003-12-01

    We analyzed 2D grain boundary maps of samples of marble that were deformed at high temperature with and without added water. Our aim was to relate the grain boundary geometry of wet and dry marble to the observed mechanical behavior, and to obtain criteria that can help interpretation of natural calcite rocks in terms of the influence of water on their deformation. We made use of cylindrical samples of pure white, microporous Carrara marble that were axially compressed in a gas medium deformation apparatus at temperatures (T) ranging 600-1000° C, a constant confining pressure of 300 MPa and strain rates around 10-5 s-1. Samples were jacketed in sealed Pt-capsules with or without the addition of 0.4-2.1 wt% water. Microstructural analysis was carried out using Scanning Electron Microscopy (SEM) and Light Optical Microscopy. Traced grain boundary maps were made from ultra thin sections of samples, and were quantitatively analyzed using Image Analysis techniques. The strength of water-added samples was found to be slightly less than of dry samples at all temperatures investigated (weakening ~40% at T=600° C, decreasing to ˜10% at higher T), with one exception at T=800° C. Microstructurally, the samples showed grain flattening and twinning at T=600° C and development of new grains by dynamic recrystallization at higher T, dominated by grain boundary migration. Grain boundaries in wet samples showed isolated or locally continuous remnants of fluid pockets in SEM. Quantitatively, the mean grain size and grain size distribution were found to only marginally vary between dry and wet samples. Average roundness of grains in wet recrystallized samples is systematically better than in dry samples. The fractal dimension D for the relationship between grain diameter d and grain perimeter P (expressed P ˜dD) for wet samples is systematically lower than for dry samples. Thus, grain boundaries in wet-deformed samples have less irregular shapes than in dry samples. Average

  19. 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.

  20. 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

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

    SciTech Connect

    Vitek, Vaclav

    1998-08-01

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

  2. Grain boundary segregation of boron in INCONEL 718

    NASA Astrophysics Data System (ADS)

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

    1998-07-01

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

  3. 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.

  4. 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.

  5. (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.

  6. 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.

  7. An investigation of microstructural stability in an Al-Mg alloy with submicrometer grain size

    SciTech Connect

    Wang, J.; Iwahashi, Y.; Horita, Z.; Furukawa, M.; Nemoto, M.; Valiev, R.Z.; Langdon, T.G.

    1996-07-01

    The microstructural stability of an Al-3%Mg solid solution alloy with a submicrometer-grained (SMG) structure ({approximately}0.2 {micro}m) was evaluated using both static annealing and transmission electron microscopy over a range of temperatures from 443 to 803 K and differential scanning calorimetry (DSC) up to 773 K. The results show that the SMG structure contains many non-equilibrium grain boundaries but recrystallization occurs at the higher temperatures giving large grains with boundaries having high-angle equilibrium configurations. There are significant differences between the DSC curves of the SMG alloy and a standard cold-rolled Al-3%Mg alloy, due primarily to the advent of significant heat release at low temperatures in the SMG alloy because of recovery at the non-equilibrium grain boundaries. A temperature of {approximately}500 K, close to half the absolute melting temperature, represents an effective upper limit for utilization of the SMG structure in this material.

  8. 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.

  9. 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.

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

    NASA Astrophysics Data System (ADS)

    Markus Hammes, Daniel; Peternell, Mark

    2016-04-01

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

  11. 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.

  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. Evolution of pore microstructures during healing of grain boundaries in synthetic calcite rocks

    NASA Astrophysics Data System (ADS)

    Olgaard, David L.; Fitz Gerald, John D.

    1993-11-01

    The morphologies of calcite grain boundaries were analyzed to provide insight into the evolution of pore networks in unfractured rock. Two synthetic calcite rocks were fabricated by hot isostatically pressing (HIP-ing) dried analytical-grade powders of pure CaCO3 and CaCO3 plus 5% Al2O3 at 600° C and 200 MPa confining pressure for 3 hours (HIP-1). Some samples were HIPed a second time at different temperatures and pressures to investigate the stability of the structures (HIP-2a-c). SEM and TEM were used to image both grain faces and grain boundary cross-sections. Structures on grain faces vary from open shallow basins with peripheral rims, to labyrinths of irregular ridges and channels, to isolated circular depressions. All of these structures are mirrored across the plane between grain faces. The grain size in both the single and two-phase samples increased markedly during HIP-1. Migrating boundaries either dragged pores along or broke away leaving grain interiors dotted with small voids. The structures present after HIP-1 were not stable but evolved considerably in a way dependent on the conditions of the HIP-2. Confining pressure had the most pronounced effect. With low confining pressure, the grain-boundary porosity evolved into isolated circular depressions but the total pore volume did not noticeably decrease. With high confining pressure, the pore volume virtually disappeared. The structures present after HIP-1 are strikingly similar to those that develop in intragranular cracks during healing. We infer that grain boundaries and intragranular cracks heal by similar processes. Decomposition, localized melting, impurities, and anisotropic surface energies played no evident role in forming the grain-boundary structures. The timing of the formation of the porosity and of the subsequent healing processes is more difficult to ascertain. Some structures appear to have evolved gradually throughout the constant, high temperature stage of HIPing. The most obvious

  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. 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].

  16. The effect of the local chemical composition of grain boundaries on the corrosion resistance of a titanium alloy

    NASA Astrophysics Data System (ADS)

    Chuvil'deev, V. N.; Kopylov, V. I.; Nokhrin, A. V.; Bakhmet'ev, A. M.; Sandler, N. G.; Tryaev, P. V.; Kozlova, N. A.; Tabachkova, N. Yu.; Mikhailov, A. S.; Chegurov, M. K.; Smirnova, E. S.

    2017-01-01

    The influence of the structural-phase state of grain boundaries in a Ti4Al2V (commercial PT3V grade) pseudo-alpha-titanium alloy on its susceptibility to hot-salt intergranular corrosion (IGC) has been studied. It is established that IGC-tested alloy samples exhibit corrosion-induced defects of two types. More extended defects of the first type occur at the V-rich boundaries of coarse grains, while short defects of the second type reside at the grain boundaries with composition close to that of the grain body. The existence of the two types of IGC defects is explained by the classical theory of galvanic microcouples (microcells), according to which the IGC intensity is proportional to the difference of corrosion-active impurity concentrations between the grain boundary and body.

  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. 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.

  19. Increasing resistivity of electrically conductive ceramics by insulating grain boundary phase.

    PubMed

    Kusunose, Takafumi; Sekino, Tohru

    2014-02-26

    Increasing resistivity of electrically conductive nonoxide ceramics was investigated by insulating conductive pathways through conductive grains in a sintered body by addition of an insulating grain boundary phase, which was produced by the reaction of sintering additives in liquid phase sintering. When SiC was hot pressed with an additive of 10 vol % of Al2O3 and Y2O3, the resistivity decreased as sintering temperature increased owing to contact between SiC grains during densification. However, by hot pressing at 1750°C, a high resistivity of greater than 1 × 10(11) Ω cm was achieved because of the penetration of an insulating grain boundary phase between the SiC grains. It is possible to fabricate high-resistivity SiC ceramics without losing their excellent mechanical properties by introduction of an insulating grain boundary phase, the volume of which is approximately 1/7 that of the insulating phase incorporated in conventional ceramic composites.

  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. 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.

  4. 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.

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

    NASA Astrophysics Data System (ADS)

    Biradar, N. S.; Raman, R.

    2012-11-01

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

  6. 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.

  7. 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.

  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. 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).

  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. 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

  12. 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.

  13. 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.

  14. 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.

  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. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. Diffusionally assisted grain-boundary sliding and viscoelasticity of polycrystals

    NASA Astrophysics Data System (ADS)

    Morris, S. J. S.; Jackson, Ian

    2009-04-01

    Motivated by recent attenuation experiments on finely grained samples, we reanalyse the Raj-Ashby model of grain-boundary sliding. Two linearly elastic layers having finite thickness and identical elastic constants are separated by an interface (grain boundary) whose location is a given periodic function of position. Dissipation is confined to that interfacial region. It is caused by two mechanisms: a slip (boundary sliding) viscosity, and grain-boundary diffusion, with corresponding Maxwell relaxation times tv and td. Owing to the assumption of a given, time-independent interface, the resulting boundary-value problem (b.v.p.) is linear and time-separable. The response to time-periodic forcing depends on angular frequency ω, on the ratio M=tv/td of Maxwell times, and on the characteristic interface slope. The b.v.p. is solved using a perturbation method valid for small slopes. To relate features of the mechanical loss spectrum previously studied in isolation, we first discuss the solution as a function of M. Motivated by experiments, we then emphasize the case M≪1 in which the relaxation times are widely separated. The loss spectrum then always has two major features: a frequency band 1≪ωtd≪M-1 within which the loss varies relatively weakly with ω; and a loss maximum at ωtd˜M-1 due to the slip viscosity. If corners on the interface are sufficiently rounded, those two universal features are separated by a third feature: between them, there is a strong minimum whose location is (entirely) independent of slip viscosity. The existence of that minimum has not previously been reported. These features are likely to occur even in solutions for finite interface slopes, because they are a consequence of the separation of timescales. The precise form of the spectrum in the weakly varying band must, however, be slope-dependent because it is controlled by stress singularities occurring at corners, and the strength of those singularities depends on the angle subtended

  11. 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.

  12. 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.

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

    NASA Technical Reports Server (NTRS)

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

    2013-01-01

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

  14. 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.

  15. A Finite Element Study of Elastically-Accommodated Grain Boundary Sliding

    NASA Astrophysics Data System (ADS)

    Lee, L.; Jackson, I.; Morris, S.; Zohdi, T.

    2007-12-01

    θ=30°; close to the value 0.09 found by Ghahremani (1980) in his finite element study of elastically--accommodated grain boundary sliding in an array of hexagonal crystals. As suggested by Faul et al. (2002), we also find that because sharp corners inhibit sliding by inducing stress concentrations, increasing N inhibits sliding, and so causes the maximum value of L to decrease; increasing N from 1 to 100 reduces L by about 4--fold. We are now adding diffusion to our numerical solution of the Raj-Ashby model.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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).

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

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

    SciTech Connect

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

    1995-12-31

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

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

    SciTech Connect

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

    2014-05-01

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

  8. 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.

  9. 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

  10. 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.

  11. 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

  12. Diffusion processes in Al2O3 scales - Void growth, grain growth, and scale growth

    NASA Technical Reports Server (NTRS)

    Smialek, J. L.; Gibala, R.

    1983-01-01

    The internal microstructure and growth kinetics of Al2O3 scales on Ni-15Cr-13Al (wt percent) are investigated by TEM and analyzed in relation to models of diffusivity. Polished arc-melted specimens were oxidized in 1-atm air at 1100 C for 0.1, 1.0, and 20 hours and ion-thinned for TEM at 100 kV. The frequency distribution of void size and grain size is determined for different oxidation times and scale depths. The kinetics of microvoid growth and of grain and scale growth are plotted and related via simplified models to lattice and grain-boundary oxygen diffusivity, respectively. Good agreement is found between model predictions and data obtained by Oishi and Kingery (1960) on oxygen diffusion in bulk Al2O3. The further implications and limitations of these findings are discssed.

  13. 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.

  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. 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

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

    NASA Technical Reports Server (NTRS)

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

    1990-01-01

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

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

    PubMed

    Kiss, Ákos K; Lábár, János L

    2016-06-01

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

  18. Influence of the microstructure on the bulk and grain boundary conductivity in apatite-type electrolytes

    NASA Astrophysics Data System (ADS)

    Marrero-López, D.; dos Santos-Gómez, L.; León-Reina, L.; Canales-Vázquez, J.; Losilla, E. R.

    2014-01-01

    Silicate and germanate apatites have attracted great interest because of their high ionic conductivity for fuel cells and other electrochemical applications. The values of conductivity of these materials are comparable or even higher than those of Zr0.84Y0.16O1.92 (YSZ), but vary depending on the synthetic method used and the level of densification. In order to evaluate the influence of the microstructure on the transport properties of apatite-type electrolytes, La10Si5.5Al0.5O26.75 (LSA) and La9.6Ge5.5Al0.5O26.15 (LGA) ceramics with different porosity and average grain size were prepared by varying the sintering temperature and time. Impedance spectroscopy was used to study separately both the bulk and grain boundary contributions from the overall conductivity. The bulk and grain boundary conductivities of silicates resulted highly dependent on both the porosity and the sintering temperature, on the contrary, the conductivity in germanates is barely affected by the microstructure.

  19. 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.

  20. Role of Hf4+ Doping on Oxygen Grain Boundary Diffusion in Alumina

    NASA Astrophysics Data System (ADS)

    Wu, Qian

    The growth of protective alumina scales in Al2O3-forming alloys can be affected by the addition of reactive elements, such as Hf 4+, which has been considered one of the most effective dopants to slow down the scale growth rate. While a number of theories concerning the "reactive element effect" have been proposed, a full explanation of this phenomenon is not yet available. The overall objective for this study was to conduct a systematic series of model experiments in order to elucidate the effect of HfO2 on oxygen grain boundary transport in alumina. The key questions to focus in the current work are: How do the doping levels of HfO 2 / oxidizing temperature affect oxygen grain boundary diffusion in alumina? First part of this work investigated the effect of doping levels of HfO 2 on oxygen grain boundary transport in alumina, which contains uniformly distributed Ni metallic particles. The doping levels spanned the solubility limit ranging from 100ppm to 2000ppm. The plot of the ratio kundoped/kdoped (grain-size corrected) as a function of dopant level clearly shows two behavior regimes: namely a regime I that encompasses doping levels below and near the solubility limit and a regime II where second-phase HfO2 particles were well present in the microstructure. A clearer understanding of the influence of HfO2 doping on the transport behavior can be achieved by plotting the data with respect to the fractional grain boundary coverage (f), as opposed to overall HfO2 content. The linear relationship can be rationalized with a site-blocking model, in which the Hf4+ ions obstruct the diffusive paths at the grain boundary. The second part of the work is focused on the temperature dependence of the oxidation kinetics in HfO2 doped Al2O3. The activation energy and rate constant ratio plot from our work and alloys studies indicated that multiple diffusion mechanisms might be operative at grain boundaries owing to boundary transitions that modify local structure and chemistry

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  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. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  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. 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.

  15. 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.

  16. 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.

  17. 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.

  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. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Final report: Constructing comprehensive models of grain boundaries using high-throughput experiments

    SciTech Connect

    Demkowicz, Michael; Schuh, Christopher; Marzouk, Youssef

    2016-08-29

    This is the final report on project DE-SC0008926. The goal of this project was to create capabilities for constructing, analyzing, and modeling experimental databases of the crystallographic characters and physical properties of thousands of individual grain boundaries (GBs) in polycrystalline metals. This project focused on gallium permeation through aluminum (Al) GBs and hydrogen uptake into nickel (Ni) GBs as model problems. This report summarizes the work done within the duration of this project (including the original three-year award and the subsequent one-year renewal), i.e. from August 1, 2012 until April 30, 2016.

  5. 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

  6. 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.

  7. A path to enhanced supercurrent conduction in YBaCuO: grain boundary doping

    NASA Astrophysics Data System (ADS)

    Mannhart, Jochen

    2001-03-01

    By doping, critical currents of grain boundaries in high-Tc superconductors can be significantly enhanced at all temperatures up to Tc, which was shown for the example of Ca-doping of YBCO [1-3]. This technology is seen as a promising candidate to enhance the performance of high-Tc wires and tapes, fabricated, e.g., by the coated conductor technology. In the presentation I will summarize experiments performed to assess the doping-induced Jc enhancement in view of these applications. Further, the status of studies performed to analyze the mechanisms by which the dopants act on the grain boundaries will be presented. This work was performed in collaboration with H. Bielefeldt, B. Goetz, G. Hammerl, H. Hilgenkamp, A. Schmehl, C. W. Schneider, and R. R. Schulz. Financial support by the BMBF (project EKM 13N6918) is gratefully acknowledged. References: [1] A. Schmehl et al., Europhys. Lett. 47, 110 (1999); [2] G. Hammerl et al., Nature 407, 162 (2000); [3] G. Daniels et al., Appl. Phys. Lett. 77, 3251 (2000).

  8. 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.

  9. 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.

  10. 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.

  11. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2012-04-01

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

  13. 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.

  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. 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.

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

    NASA Technical Reports Server (NTRS)

    Hench, L. L.

    1982-01-01

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

  17. First principles study of oxygen diffusion in a α-alumina ? twin grain boundary

    NASA Astrophysics Data System (ADS)

    Tohei, Tetsuya; Watanabe, Yuito; Takahashi, Nobuaki; Nakagawa, Tsubasa; Shibata, Naoya; Ikuhara, Yuichi

    2015-12-01

    We have investigated atomistic scale behaviour of oxygen diffusion along the ? twin grain boundary in α-Al2O3 (alumina) using molecular dynamics simulation and first principles total energy calculations. Based on the GB structure model which is verified by atomic-scale STEM observations on the bicrystal sample, quantitative evaluation of migration energies for dominant migration paths were performed by atomistic calculations. The preset calculation results confirmed fast oxygen diffusion behaviour along the GB. Our analysis shows that the dominant migration path or difference in the migration energies can be well correlated with the geometry of local atomic coordination around the migrating oxygen; lower migration energies are generally expected for paths with less change in coordination environment on migration. This trend holds both among gain boundary paths and bulk paths in α-alumina examined in the present study.

  18. 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.

  19. 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

  20. 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.

  1. 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.

  2. Effects of Stress Concentrations on the Attenuation by Diffusionally-assisted Grain Boundary Sliding

    NASA Astrophysics Data System (ADS)

    Lee, L.; Morris, S.; Zohdi, T.

    2009-12-01

    We report the numerical results from the Raj-Ashby model for diffusionally-assisted grain boundary sliding with finite slope grain interface. The model is a bicrystal consisting of two Hookean elastic layers of finite thickness, separated by a prescribed spatially periodic interface y = f(x). We assume infinitesimal plane deformation. Within the grains, the displacement field u(x,y,t) satisfies the equations of elastostatic equilibrium. At y = f(x), the shear stress σns and normal stress σnn are assumed continuous. Time-derivatives enter the model only through the constitutive equation prescribing the discontinuity in ∂u / ∂t across the grain boundary; the tangential and the normal components of the jump are related to the shear and the normal components of stress respectively by the equations η' [∂us /∂t] = l σns and [∂un /∂t] + (v l D / k T)(∂2σnn / ∂s2) = 0. Here, η', l, v, D, k and T denote respectively the slip (boundary) viscosity, grain boundary thickness, molecular volume, grain boundary diffusivity, Boltzmann constant, and absolute temperature. The equations define two timescales: tv=η' λ / μ l and tD = k T λ3 / v l D μ, where λ and μ are respectively the interface wavelength, and the elastic rigidity of the grains. Consistent with the small-slope (i.e. ɛ = max|df / dx| << 1) analysis by Morris & Jackson (2009), our numerical results of a sawtooth interface show that the mechanical loss L varies as ω-1 at low frequencies (i.e. ω td << 1), whereas at large frequencies (i.e. ω td >> 1), the mechanical loss L decreases slowly with frequency ω. In addition, we also find that the mechanical loss L decreases more rapidly with frequency ω as the interface slope ɛ is increased. For a slope ɛ = 1, which corresponds to a sawtooth sliding plane found in a regular array of hexagonal polycrystals, the mechanical loss spectrum L ˜ ω-1/3, similar to the scaling found experimentally (Jackson et al. 2002), and observed seismically

  3. 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.

  4. Influence of Grain Boundaries and their Composition on the Deformation Strength of High-purity, Synthetic Forsterite

    NASA Astrophysics Data System (ADS)

    Dillman, Amanda Marie

    Grain boundaries are an important feature of the mantle. With recent studies suggesting the majority of the upper mantle deforms by grain boundary sliding (Hirth and Kohlstedt, 2003; Hansen et al., 2013), understanding the role grain boundaries play is key. As grain boundary sliding always requires an accommodation mechanism, directly determining the contribution of grain boundary sliding to total strain on a sample is important for modeling deformation in the mantle. Altering grain boundary composition can change the structure and viscosity of the boundary. Understanding the effects of grain boundary composition is necessary for comparing data sets of different olivine as well as for accurately extrapolating experimental data to represent the mantle. In Chapter 2, uniaxial deformation experiments on high-purity synthetic forsterite at high temperature and ambient pressure are used to characterize the contribution of grain boundary sliding to strain in diffusion creep. Experiments were conducted in a one-atmosphere deformation rig, which allowed the polished surfaces of the samples to be analyzed with atomic force microscopy. The high temperature necessary for deformation enabled a great deal of thermal grooving, which can dramatically alter the topography of an initially polished surface. A methodology was developed to correct for the effect of thermal grooving and determine the amount of grain boundary sliding as a function of grain size and stress. A comparison is also made between two popular methods for determining grain size: the line intercept method and the equivalent area circle method. The line intercept method consistently produces larger grain sizes than the equivalent area circle method. In Chapter 3, triaxial compression experiments on forsterite are used to determine the effect of grain boundary chemistry on deformation strength. High-purity synthetic forsterite was doped with either Ca or Pr and then deformed at high temperature and a confining

  5. Characteristic Size of Tectonic Plates: Insights from Boundary Layer Theory with Grain-damage

    NASA Astrophysics Data System (ADS)

    Mulyukova, E.; Bercovici, D.

    2015-12-01

    The dominant degree-2 pattern of mantle convection is a commonly inferred feature from seismological observations (Dziewonski et al., 2010). This pattern is likely associated with large-scale structures like hotspot super-swells and Pacific subduction-zones. The mechanism that dictates this long-wavelength structure is currently a subject of debate. Interestingly, mantle convection models featuring temperature- and depth-dependent viscosity and Earth-like convective vigor typically predict a shorter characteristic wavelength, reflected in the spatial distribution of upwelling plumes and downwellings (Zhong et al., 2000). Plate generating physics is an additional effect that possibly governs the long-wavelength convective pattern; i.e., tectonic plates constitute the top cold thermal boundary layer, subduction of which is the most efficient component of the mantles convective heat transport. To address the effect of plate generation on convective wavelength, we combine a boundary-layer model of mantle convection (Turcotte & Oxburgh, 1967), with the grain-damage model of lithospheric shear-localization (Bercovici & Ricard, 2012). As shown by Solomatov (1995), the strongly temperature-dependent viscosity of Earth materials would render it in the stagnant lid regime of convection, much like what is observed on Venus. Grain-damage allows for self-weakening that remobilizes the lithosphere, making plate like flow possible. Such self-weakening necessarily has an effect on the length of the lithospheric boundary layer and hence convective wavelength. Our simple model thus infers a characteristic size of tectonic plates for a given convective vigor. Superposition of the long convective length-scale, dictated by the cold, stiff, yet damaged and deformable thermal boundary layer, onto the length-scale dictated by convective instability yields a range of material parameters for which the convective pattern is consistent with observations.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Microhardness measurements and the Hall-Petch relationship in an Al-Mg alloy with submicrometer grain size

    SciTech Connect

    Furukawa, M.; Horita, Z.; Nemoto, M.; Valiev, R.Z.; Langdon, T.G.

    1996-11-01

    An Al-3% Mg solid solution alloy was subjected to intense plastic deformation, using ether equal-channel angular (ECA) pressing or torsion straining, to produce grain sizes in the submicrometer range. Static annealing at elevated temperatures led to grain growth and average grain sizes of up to >100 {micro}m. As-fabricated and statically annealed specimens were used to determine the variation in microhardness with grain size, and results confirm that the Hall-Petch relationship persists down to at least the finest grain size examined experimentally ({approximately}90 nm). The results provide no evidence to support the claims of a negative Hall-Petch slope when the average grain size is very small, but there is evidence of a decrease in the slope of the Hall-Petch plot at the very finest grain sizes (<150 nm); this is attributed to the increased participation of mobile extrinsic dislocations in the boundary regions when taking the hardness measurements.

  19. Quantum theory of the effect of grain boundaries on the electrical conductivity of thin films and wires

    NASA Astrophysics Data System (ADS)

    Moraga, Luis; Henriquez, Ricardo; Solis, Basilio

    2015-08-01

    We calculate the electrical conductivity of a metallic sample under the effects of distributed impurities and a random distribution of grain boundaries by means of a quantum mechanical procedure based on Kubo formula. Grain boundaries are represented either by a one-dimensional regular array of Dirac delta potentials (Mayadas and Shatzkes model) or by its three-dimensional extension (Szczyrbowski and Schmalzbauer model). We give formulas expressing the conductivity of bulk samples, thin films and thin wires of rectangular cross-sections in the case when the samples are bounded by perfectly flat surfaces. We find that, even in the absence of surface roughness, the conductivity in thin samples is reduced from its bulk value. If there are too many grain boundaries per unit length, or their scattering strength is high enough, there is a critical value Rc of the reflectivity R of an individual boundary such that the electrical conductivity vanishes for R >Rc. Also, the conductivity of thin wires shows a stepwise dependence on R. The effect of weak random variations in the strength or separation of the grain boundaries is computed by means of the method of correlation length. Finally, the resistivity of nanometric polycrystalline tungsten films reported in Choi et al. J. Appl. Phys. (2014) 115 104308 is tentatively analyzed by means of the present formalism.

  20. 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.

  1. 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

  2. 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.

  3. 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

  4. Micromechanisms of grain refinement during extrusion of Mg–0.3 at.% Al at low homologous temperature

    SciTech Connect

    Jäger, A.; Gärtnerová, V.; Mukai, T.

    2014-07-01

    Coarse grained Mg–0.3 at.% Al (0.33 in wt.%) alloy was processed by direct extrusion with a reduction ratio of 25:1 at a temperature of ∼ 433 K. The extrusion remainder was removed from the die and analysed in three distinct zones: the cast billet, the conical zone of extrusion die, and the as-extruded rod. The zones were characterized by electron backscatter diffraction (EBSD) and light microscopy techniques to identify the processes responsible for grain refinement. Complex networks of (10–12) twins in practically all grains produced a noticeable microstructural fragmentation even before the material reached the conical zone of the die. Deformation twinning extended up to the entrance zone of the conical die where it was followed by a continuous dynamic recrystallization (CDRX) that gradually changed low angle boundaries to high angle boundaries. It is apparent that geometrically necessary dislocations play a crucial role in the formation of new grain boundaries. CDRX results in a bimodal structure with grain diameters ∼ 3 and ∼ 30 μm. As a material flows through the conical zone, the ratio of large to small grains is progressively decreased by CDRX in favour of fine grains. The as-extruded microstructure (a rod 8 mm in diameter), with an average grain diameter of ∼ 2.1 μm, shows a strong texture where the vast majority of grains (99.99%) have the c-axis oriented at least 30° from the extrusion direction. - Highlights: • Coarse grained Mg–0.3 at.% Al alloy was extruded at temperature of ∼ 433 K. • Processes responsible for grain refinement were analysed in extrusion remainder. • In the first stage, complex (10–12) twinning produced a noticeable fragmentation. • Deformation twinning was followed by continuous dynamic recrystallization. • 99.99% of grains in extruded rod have c-axis oriented > 30° from extrusion direction.

  5. 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

  6. Recrystallization and grain growth in NiAl

    NASA Technical Reports Server (NTRS)

    Haff, G. R.; Schulson, E. M.

    1982-01-01

    Aluminide intermetallics, because of their strength, microstructural stability, and oxidation resistance at elevated temperatures, represent potential structural materials for use in advanced energy conversion systems. This inherent potential of the intermetallics can currently not be realized in connection with the general brittleness of the materials under ambient conditions. It is pointed out, however, that brittleness is not an inherent characteristic. Single crystals are ductile and polycrystals may be, too, if their grains are fine enough. The present investigation is concerned with an approach for reducing material brittleness, taking into account thermal-mechanically induced grain refinement in NiAl, a B2 aluminide which melts at 1638 C and which retains complete order to its melting point. Attention is given to the kinetics of recrystallization and grain growth of warm-worked, nickel-rich material.

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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

  13. A Fresh Plutonic Igneous Angrite Containing Grain Boundary Glass From Tamassint, Northwest Africa

    NASA Astrophysics Data System (ADS)

    Irving, A. J.; Kuehner, S. M.; Rumble, D.

    2006-12-01

    Tamassint Angrite: A small fragmented stone found in June 2006 south of Tamassint oasis in the Morocco-Algeria border region represents a new type of angrite lithology, unlike the coarse grained metamorphic or fine grained "basaltic" to quench-textured examples known previously. This extremely fresh, fusion-crusted specimen has a coarse grained (0.6-12 mm) plutonic igneous cumulate texture, and is composed of Al-Ti-rich clinopyroxene (33.4%), pure anorthite (28.6%), Ca-rich olivine (18.7%) with prominent exsolution lamellae (10-50 μm wide) of kirschsteinite, ulvöspinel (18.5%), and accessory glass, troilite and metal. Subhedral anorthite grains are partially enclosed within larger ulvöspinel grains. Mineral compositions are as follows: clinopyroxene (Fs20.8-33.3Wo53-54.9, Al2O3 = 5.7 to 9.4 wt.%, TiO2 = 0.9 to 2.9 wt.%, FeO/MnO = 85-278), olivine (Fa72.6-74.7Ln3.5-3.6, CaO = 2.1 wt.%, FeO/MnO = 70-87), kirschsteinite (Fa44.7-45.4Ln46-47.2, FeO/MnO = 73-82), ulvöspinel (TiO2 = 27.6 wt.%, Al2O3 = 5.5 wt.%). Reintegration of the kirschsteinite lamellae gives a pre-exsolution olivine composition of Fa68.1Ln12.2 with 7.3 wt.% CaO. Present along grain boundaries (notably between anorthite and ulvöspinel) are narrow (5-20 μm) curvilinear zones of glass associated with secondary kirschteinite, clinopyroxene and olivine (which show similar curvilinear morphology and truncate kirschsteinite lamellae). Glass compositions plot close to a mixing line between anorthite and ulvöspinel. Replicate oxygen isotopic analyses of acid-washed minerals by laser fluorination gave δ18O = 3.881, 3.845, δ17O = 1.967, 1.927, Δ17O = -0.0745, -0.0956 per mil (for TFL slope = 0.526). Comparison With NWA 2999: We previously showed [1] that angrite Northwest Africa 2999 is a metamorphically annealed breccia with distinctive symplectites and coronas representing forward and reverse versions of the same solid state reaction. We suggested that these disequilibrium textures required burial

  14. 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.

  15. Analytical modeling of elastic-plastic wave behavior near grain boundaries in crystalline materials

    SciTech Connect

    Loomis, Eric; Greenfield, Scott; Luo, Shengnian; Swift, Damian; Peralta, Pedro

    2009-01-01

    It is well known that changes in material properties across an interface will produce differences in the behavior of reflected and transmitted waves. This is seen frequently in planar impact experiments, and to a lesser extent, oblique impacts. In anisotropic elastic materials, wave behavior as a function of direction is usually accomplished with the aid of velocity surfaces, a graphical method for predicting wave scattering configurations. They have expanded this method to account for inelastic deformation due to crystal plasticity. The set of derived equations could not be put into a characteristic form, but instead led to an implicit problem. to overcome this difficulty an algorithm was developed to search the parameters space defined by a wave normal vector, particle velocity vector, and a wave speed. A solution was said to exist when a set from this parameter space satisfied the governing vector equation. Using this technique they can predict the anisotropic elastic-plastic velocity surfaces and grain boundary scattering configuration for crystalline materials undergoing deformation by slip. Specifically, they have calculated the configuration of scattered elastic-plastic waves in anisotropic NiAl for an incident compressional wave propagating along a <111> direction and contacting a 45 degree inclined grain boundary and found that large amplitude transmitted waves exist owing to the fact that the wave surface geometry forces it to propagate near the zero Schmid factor direction <100>.

  16. Existence of nontrivial topologically protected states at grain boundaries in bilayer graphene: signatures and electrical switching.

    PubMed

    Jaskólski, W; Pelc, M; Chico, Leonor; Ayuela, A

    2016-03-21

    Recent experiments [L. Ju, et al., Nature, 2015, 520, 650] confirm the existence of gapless states at domain walls created in gated bilayer graphene, when the sublattice stacking is changed from AB to BA. These states are significant because they are topologically protected, valley-polarized and give rise to conductance along the domain wall. Current theoretical models predict the appearance of such states only at domain walls, which preserve the sublattice order. Here we show that the appearance of the topologically protected states in stacking domain walls can be much more common in bilayer graphene, since they can also emerge in unexpected geometries, e.g., at grain boundaries with atomic-scale topological defects. We focus on a bilayer system in which one of the layers contains a line of octagon-double pentagon defects that mix graphene sublattices. We demonstrate that gap states are preserved even with pentagonal defects. Remarkably, unlike previous predictions, the number of gap states changes by inverting the gate polarization, yielding an asymmetric conductance along the grain boundary under gate reversal. This effect, linked to defect states, should be detectable in transport measurements and could be exploited in electrical switches.

  17. Existence of nontrivial topologically protected states at grain boundaries in bilayer graphene: signatures and electrical switching

    NASA Astrophysics Data System (ADS)

    Jaskólski, W.; Pelc, M.; Chico, Leonor; Ayuela, A.

    2016-03-01

    Recent experiments [L. Ju, et al., Nature, 2015, 520, 650] confirm the existence of gapless states at domain walls created in gated bilayer graphene, when the sublattice stacking is changed from AB to BA. These states are significant because they are topologically protected, valley-polarized and give rise to conductance along the domain wall. Current theoretical models predict the appearance of such states only at domain walls, which preserve the sublattice order. Here we show that the appearance of the topologically protected states in stacking domain walls can be much more common in bilayer graphene, since they can also emerge in unexpected geometries, e.g., at grain boundaries with atomic-scale topological defects. We focus on a bilayer system in which one of the layers contains a line of octagon-double pentagon defects that mix graphene sublattices. We demonstrate that gap states are preserved even with pentagonal defects. Remarkably, unlike previous predictions, the number of gap states changes by inverting the gate polarization, yielding an asymmetric conductance along the grain boundary under gate reversal. This effect, linked to defect states, should be detectable in transport measurements and could be exploited in electrical switches.

  18. Creep deformation of grain boundary in a highly crystalline SiC fibre.

    PubMed

    Shibayama, Tamaki; Yoshida, Yutaka; Yano, Yasuhide; Takahashi, Heishichiro

    2003-01-01

    Silicon carbide (SiC) matrix composites reinforced by SiC fibres (SiC/SiC composites) are currently being considered as alternative materials in high Ni alloys for high-temperature applications, such as aerospace components, gas-turbine energy-conversion systems and nuclear fusion reactors, because of their high specific strength and fracture toughness at elevated temperatures compared with monolithic SiC ceramics. It is important to evaluate the creep properties of SiC fibres under tensile loading in order to determine their usefulness as structural components. However, it would be hard to evaluate creep properties by monoaxial tensile properties when we have little knowledge on the microstructure of crept specimens, especially at the grain boundary. Recently, a simple fibre bend stress relaxation (BSR) test was introduced by Morscher and DiCarlo to address this problem. Interpretation of the fracture mechanism at the grain boundary is also essential to allow improvement of the mechanical properties. In this paper, effects of stress applied by BSR test on microstructural evolution in advanced SiC fibres, such as Tyranno-SA including small amounts of Al, are described and discussed along with the results of microstructure analysis on an atomic scale by using advanced microscopy.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. [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).

  4. 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.

  5. 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.

  6. 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

  7. Computational Capabilities for Predictions of Interactions at the Grain Boundary of Refractory Alloys

    SciTech Connect

    Sengupta, Debasis; Kwak, Shaun; Vasenkov, Alex; Shin, Yun Kyung; Duin, Adri van

    2014-12-01

    New high performance refractory alloys are critically required for improving efficiency and decreasing CO2 emissions of fossil energy systems. The development of these materials remains slow because it is driven by a trial-and-error experimental approach and lacks a rational design approach. Atomistic Molecular Dynamic (MD) design has the potential to accelerate this development through the prediction of mechanical properties and corrosion resistance of new materials. The success of MD simulations depends critically on the fidelity of interatomic potentials. This project, in collaboration with Penn State, has focused on developing and validating high quality quantum mechanics based reactive potentials, ReaxFF, for Ni-Fe-Al-Cr-O-S system. A larger number of accurate density functional theory (DFT) calculations were performed to generate data for parameterizing the ReaxFF potentials. These potentials were then used in molecular dynamics (MD) and molecular dynamics-Monte Carlo (MD-MC) for much larger system to study for which DFT calculation would be prohibitively expensive, and to understand a number of chemical phenomena Ni-Fe-Al-Cr-O-S based alloy systems . These include catalytic oxidation of butane on clean Cr2O3 and pyrite/Cr2O3, interfacial reaction between Cr2O3 (refractory material) and Al2O3 (slag), cohesive strength of at the grain boundary of S-enriched Cr compared to bulk Cr and Ssegregation study in Al, Al2O3, Cr and Cr2O3 with a grain structure. The developed quantum based ReaxFF potential are available from the authors upon request. During this project, a number of papers were published in peer-reviewed journals. In addition, several conference presentations were made.

  8. Elastically accommodated grain-boundary sliding: New insights from experiment and modeling

    NASA Astrophysics Data System (ADS)

    Jackson, Ian; Faul, Ulrich H.; Skelton, Richard

    2014-03-01

    Substantial progress is reported towards a reconciliation of experimental observations of high-temperature viscoelastic behaviour of fine-grained materials with the micromechanical theory of grain-boundary sliding. The classic Raj-Ashby theory of grain boundary sliding has recently been revisited - confirming the presence of the following features: (i) at a characteristic period τe much less than the Maxwell relaxation time τd, a dissipation peak of amplitude ∼10-2 and associated shear modulus relaxation resulting from elastically accommodated sliding on grain boundaries of relatively low viscosity; (ii) at intermediate periods, a broad regime of diffusionally-assisted grain-boundary sliding within which the dissipation varies with period as Q-1∼Toα with α ∼ 1/3, sliding being limited by stress concentrations at grain corners, that are progressively eroded with increasing period and diffusion distance; and (iii) for periods longer than the Maxwell relaxation time τd, diffusionally accommodated grain-boundary sliding with Q-1 ∼ To. For periods To ≫ τe, laboratory dissipation data may be adequately described as a function of a single master variable, namely the normalised period To/τd. However, it is becoming increasingly clear that the lower levels of dissipation measured at shorter periods deviate from such a master curve - consistent with the existence of the two characteristic timescales, τe and τd, for grain-boundary sliding, with distinct grain-size sensitivities. New forced-oscillation data at moderate temperatures (short normalised periods) provide tentative evidence of the dissipation peak of elastically accommodated sliding. Complementary torsional microcreep data indicate that, at seismic periods of 1-1000 s, much of the non-elastic strain is recoverable - consistent with substantial contributions from elastically accommodated and diffusionally assisted grain-boundary sliding.

  9. 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.

  10. 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.

  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. 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. 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. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  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. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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].

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. Effects of grain size and humidity on fretting wear in fine-grained alumina, Al{sub 2}O{sub 3}/TiC, and zirconia

    SciTech Connect

    Krell, A.; Klaffke, D.

    1996-05-01

    Friction and wear of sintered alumina with grain sizes between 0.4 and 3 {micro}m were measured in comparison with Al{sub 2}O{sub 3}/TiC composites and with tetragonal ZrO{sub 2} (3 mol% Y{sub 2}O{sub 3}). The dependence on the grain boundary toughness and residual microstresses is investigated, and a hierarchical order of influencing parameters is observed. In air, reduced alumina grain sizes improve the micromechanical stability of the grain boundaries and the hardness, and reduced wear is governed by microplastic deformation, with few pullout events. Humidity and water slightly reduce the friction of all of the investigated ceramics. In water, this effect reduces the wear of coarser alumina microstructures. The wear of aluminas and of the Al{sub 2}O{sub 3}/TiC composite is similar; it is lower than observed in zirconia, where extended surface cracking occurs at grain sizes as small as 0.3 {micro}m.

  5. The role of grain boundaries on the uptake of H2O2

    NASA Astrophysics Data System (ADS)

    Ulrich, T.; Ammann, M.; Leutwyler, S.; Bartels-Rausch, T.

    2012-04-01

    Snow and sea ice are polycrystalline materials. Grain boundaries, the interface where two ice grains meet, can host a variety of contaminants such as sulphuric acid and other inorganic solutes, salts, and organics. They may impact the flux of contaminants between the ocean and sea ice or between air and ice particles or snow. Further, grain boundaries have been proposed to also influence laboratory studies on the uptake of trace gases to ice, where diffusion into grain boundary might be important on longer time-scales. Here we present the results of a laboratory study showing the role of grain boundaries on the uptake of H2O2 from the gas-phase to ice. H2O2 was chosen, because it might be the major OH precursor in surface snow, taken its high concentration and its quantum yield. The OH radical is a strong oxidizer involved in polar halogen and nitrogen oxide chemistry and also in the oxidation of organics in snow. Additionally diffusive uptake of H2O2 to the bulk ice has been observed in an earlier laboratory studies, but it remains unclear if this can be attributed to uptake into grain boundaries. Central to this new set-up is a flow reactor, where trace gases can be exposed to an ice surface and the kinetics of the uptake to this sample can be investigated. In particular, the new reactor allows to control and to monitor the total number of grains in an ice sample. The number of individual grains in the ice sample can be modified in a process known as zone refining. It has been used earlier for ice, but never with a planar geometry. The planar geometry of the reactor permits to measure the length of grain boundaries on the surface of ice samples by use of a polarized light microscope. This is a significant improvement, as in earlier studies this quantity was not directly accessible.

  6. On the CSL grain boundary distributions in polycrystals. [Coincidence site lattice

    SciTech Connect

    Pan, Yu . Dept. of Mechanical Engineering); Adams, B.L. . Dept. of Manufacturing Engineering)

    1994-04-15

    CSL (Coincidence Site Lattice) grain boundaries are considered to be special for polycrystals. Compared to non-special, random grain boundaries, they are believed to be low-energy, and they are observed to be resistant to intergranular fracture, creep cavitation, etc. Thus the frequencies of CSL distribution are important in Grain Boundary Characteristics Design (GBCD). In a previous paper, the influence of crystallographic texture on the frequencies of CSL grain boundary distributions in polycrystals was discussed. The authors draw the conclusion that the frequency of CSL-boundaries depends upon texture, but that this frequency is weak for textures which are not sharp. However, the potential for spatial correlations between neighboring grain orientations was not considered in this earlier work, and some recent experimental measurements in real polycrystals are in contradiction with this conclusion. Recent experimental advances make it possible to determine the crystallographic characteristics of a large number of grain boundaries in a short time. This paper illustrates two examples for fcc cubic materials: Inconel 600 alloy with a weak rolling texture, and a highly fiber-textured aluminum thin film. It is demonstrated that the occurrence of CSL boundaries is very strong in the weakly textured Inconel 600 alloy, in disagreement with theoretical estimates. For the aluminum thin film, it is shown that experimental measurements and theoretical predictions are in reasonable agreement. In the next section the numerical results of theoretical and computer simulated CSL grain boundary distributions are described. Section 3 details the OIM experimental measurements. Section 4 provides a more complete discussion of the comparison between theoretical predictions and experimental measurements.

  7. 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)

  8. Current Transport with and Without Grain-Boundary Recombination for Polycrystalline Copper Indium SELENIUM(2) Solar Cells

    NASA Astrophysics Data System (ADS)

    Liu, Xiaoxiang

    The relatively low efficiency of thin-film polycrystalline solar cells compared to the crystalline cells results in part from grain-boundary recombination. This recombination can enhance the forward current of solar cells and can severely limit the photovoltaic parameters. A model of minority-carrier transport mechanism with grain-boundary recombination has been developed and compared with the non-grain boundary situation for polycrystalline thin-film CuInSe_2 solar cells. The model is based on the self-consistent determination of barrier height, effective grain-boundary recombination velocity, and recombination rate. To get a physically reasonable effective grain-boundary recombination velocity, the quasi -Fermi level of the electrons must be allowed to vary with distance in the grain-boundary space-charge region. For typical CuInSe_2 cells, grain-boundary effects are small and can be neglected when grain-boundary trap density is below 5 times 10 ^{11} cm^ {-2}. When trap density is above 10 ^{12} cm^{ -2}, however, the grain-boundary recombination is comparable or even larger than the p-n junction space -charge region recombination. The calculated current-voltage characteristics both with and without grain-boundary recombination are compared with temperature-dependent light and dark experimental results for three CuInSe_2 cells which were fabricated by different groups using different deposition methods. The results show that the calculations without grain-boundary recombination can adequately fit experimental data for cells with relatively small forward -current density. For cells with larger forward-current density, however, inclusion of grain-boundary effects is necessary to match the experimental results. When light forward-current density is extremely high, the calculations both with and without grain-boundary effects fail to fit the experimental I-V curves. In this situation, the grain -boundary effects on current generation may have to be considered.

  9. Correlation between former alpha boundary growth kinetics and superplastic flow in Zn-22 pct Al

    SciTech Connect

    Yousefiani, A.; Mohamed, F.A.

    2000-01-01

    Former {alpha} boundaries (F{alpha}Bs) are residual grain boundaries that develop in Zn-22 pct Al during a heat treatment, which is normally applied to produce the fine structure necessary for micrograin superplasticity. They represent domains consisting of fine elongated {alpha} grains, which encompass groups of fine {alpha} (Al-rich) and {beta} (Zn-rich) phases (the superplastic microstructure). The results of a detailed investigation conducted on F{alpha}B growth kinetics in five grades of Zn-22 pct Al with various impurity contents reveal a direct correspondence between the level of impurities in the alloy and the characteristics associated with F{alpha}Bs (average size of F{alpha}Bs and the value of the F{alpha} B growth exponent). This correspondence, which, according to available evidence, is the result of impurity segregation at F{alpha}Bs, lends strong support to the interpretation of superplastic behavior at low stresses in terms of phenomena arising from boundary segregation. It is suggested that information on F{alpha}B growth kinetics in Zn-22 pct Al can be utilized to predict the low-stress superplastic characteristics of the alloy, such as the existence of region 1 or the occurrence of extensive cavitation.

  10. Grain Boundary Penetration of Various Types of Ni Layer by Molten Metals

    NASA Astrophysics Data System (ADS)

    Yang, S.; Chang, C. Y.; Zhu, Z. X.; Lin, Y. F.; Kao, C. R.

    2017-02-01

    The grain boundary penetration of three types of Ni layer, Ni foil, electroplated Ni, and electroless Ni, by molten Pb and 95Pb5Sn (wt.%) is investigated. The average grain sizes of Ni foil and electroplated Ni are 10 μm and 1 μm, respectively, while the electroless Ni is amorphous. The purpose of using two molten metals is to study the effect of intermetallic formation on grain boundary penetration. Molten Pb was able to penetrate or disintegrate all three types of Ni, including amorphous Ni, which does not contain any grain boundaries. On the other hand, the addition of merely 5 wt.% Sn into molten Pb was able to slow the penetration down substantially for all three types of Ni layer, with the greatest suppression found in electroless Ni where a grain boundary penetration event did not take place. The mechanism for the Sn effect is due to the formation of a protective Ni3Sn4 intermetallic compound at the interface acting as a barrier against grain boundary penetration.

  11. Effect of Grain Boundaries on Krypton Segregation Behavior in Irradiated Uranium Dioxide

    SciTech Connect

    Valderrama, Billy; He, Lingfeng; Henderson, Hunter B.; Pakarinen, Janne; Jaques, Brian; Gan, Jian; Butt, Darryl P.; Allen, Todd R.; Manuel, Michele V.

    2014-11-01

    Fission products, such as krypton (Kr), are known to be insoluble within UO2, segregating towards grain boundaries, eventually leading to a lowering of the thermal conductivity and fuel swelling. Recent computational studies have identified that differences in grain boundary structure have a significant effect on the segregation behavior of fission products. However, experimental work supporting these simulations is lacking. Atom probe tomography was used to measure the Kr distribution across grain boundaries in UO2. Polycrystalline depleted-UO2 samples was irradiated with 0.7 and 1.8 MeV Kr-ions and annealed to 1000ºC, 1300ºC, and 1600°C for 1 hour to produce a Kr-bubble dominated microstructure. The results of this work indicate a strong dependence of Kr concentration as a function of grain boundary structure. Temperature also influences grain boundary chemistry with greater Kr concentration evident at higher temperatures, resulting in a reduced Kr concentration in the bulk. While Kr migration is active at elevated temperatures, no changes in grain size or texture were observed in the irradiated UO2 samples.

  12. Compressive intrinsic stress originates in the grain boundaries of dense refractory polycrystalline thin films

    SciTech Connect

    Magnfält, D. Sarakinos, K.; Fillon, A.; Abadias, G.; Boyd, R. D.; Helmersson, U.

    2016-02-07

    Intrinsic stresses in vapor deposited thin films have been a topic of considerable scientific and technological interest owing to their importance for functionality and performance of thin film devices. The origin of compressive stresses typically observed during deposition of polycrystalline metal films at conditions that result in high atomic mobility has been under debate in the literature in the course of the past decades. In this study, we contribute towards resolving this debate by investigating the grain size dependence of compressive stress magnitude in dense polycrystalline Mo films grown by magnetron sputtering. Although Mo is a refractory metal and hence exhibits an intrinsically low mobility, low energy ion bombardment is used during growth to enhance atomic mobility and densify the grain boundaries. Concurrently, the lateral grain size is controlled by using appropriate seed layers on which Mo films are grown epitaxially. The combination of in situ stress monitoring with ex situ microstructural characterization reveals a strong, seemingly linear, increase of the compressive stress magnitude on the inverse grain size and thus provides evidence that compressive stress is generated in the grain boundaries of the film. These results are consistent with models suggesting that compressive stresses in metallic films deposited at high homologous temperatures are generated by atom incorporation into and densification of grain boundaries. However, the underlying mechanisms for grain boundary densification might be different from those in the present study where atomic mobility is intrinsically low.

  13. Compressive intrinsic stress originates in the grain boundaries of dense refractory polycrystalline thin films

    NASA Astrophysics Data System (ADS)

    Magnfält, D.; Fillon, A.; Boyd, R. D.; Helmersson, U.; Sarakinos, K.; Abadias, G.

    2016-02-01

    Intrinsic stresses in vapor deposited thin films have been a topic of considerable scientific and technological interest owing to their importance for functionality and performance of thin film devices. The origin of compressive stresses typically observed during deposition of polycrystalline metal films at conditions that result in high atomic mobility has been under debate in the literature in the course of the past decades. In this study, we contribute towards resolving this debate by investigating the grain size dependence of compressive stress magnitude in dense polycrystalline Mo films grown by magnetron sputtering. Although Mo is a refractory metal and hence exhibits an intrinsically low mobility, low energy ion bombardment is used during growth to enhance atomic mobility and densify the grain boundaries. Concurrently, the lateral grain size is controlled by using appropriate seed layers on which Mo films are grown epitaxially. The combination of in situ stress monitoring with ex situ microstructural characterization reveals a strong, seemingly linear, increase of the compressive stress magnitude on the inverse grain size and thus provides evidence that compressive stress is generated in the grain boundaries of the film. These results are consistent with models suggesting that compressive stresses in metallic films deposited at high homologous temperatures are generated by atom incorporation into and densification of grain boundaries. However, the underlying mechanisms for grain boundary densification might be different from those in the present study where atomic mobility is intrinsically low.

  14. A conduction model for semiconductor-grain-boundary-semiconductor barriers in polycrystalline-silicon films

    NASA Astrophysics Data System (ADS)

    Lu, N. C.-C.; Gerzberg, L.; Meindl, J. D.; Lu, C.-Y.

    1983-02-01

    A quantitative model is introduced to describe the electrical properties of a semiconductor-grain boundary-semiconductor barrier in polysilicon films over a wide temperature range. The model verifies the applicability of a single-crystal band diagram for the crystallite within which an impurity level exists. It describes a new analytical approach to the study of the grain-boundary effect on carrier transport under different experimental conditions by studying the behavior of grain-boundary potential barrier height and width. By characterizing the experimental data from a combination of these trapping effects and conduction processes, the electrical properties of polysilicon films with grain sizes of less than one micron, doping levels up to 8 x 10 to the 19th per cubic centimeter, and measurement temperatures from -176 C to 144 C can be better understood.

  15. Mathematical modeling of grain boundary hardening in two-phase materials

    NASA Astrophysics Data System (ADS)

    Ozernykh, Vladimir S.; Volegov, Pavel S.

    2016-11-01

    In this paper, we consider such an important physical mechanism of hardening in polycrystalline metals as hardening due to the interaction of dislocations and grain boundaries. A mathematical model of inelastic deformation for the polycrystalline representative volume with consideration for dislocation hardening on the phase boundary is proposed. Numerical experiments are carried out with different phase parameters. We study the influence of the average grain size of the polycrystalline material and statistical distribution of the grain size on the deformation behavior. A submodel that describes the additional hardening phenomenon due to the interaction of intragranular and grain boundary dislocations is proposed. Numerical experiments under different schemes of material loading are carried out; deformation curves are constructed and analyzed.

  16. Interactions between displacement cascades and Σ3<110> tilt grain boundaries in Cu

    NASA Astrophysics Data System (ADS)

    Li, Bo; Long, Xiao-Jiang; Shen, Zhao-Wu; Luo, Sheng-Nian

    2016-12-01

    With large-scale molecular dynamics simulations, we investigate systematically the interaction of displacement cascades with a set of Σ3<110> tilt grain boundaries (GBs) in Cu bicrystals at low ambient temperatures, as regards irradiation-induced defect production/absorption and GB migration/faceting. Except for coherent twin boundary, GBs exhibit pronounced preferential absorption of interstitials, which depends on initial primary knock-on atom distance from GB plane and inclination angle. GB migration occurs when displacement cascades overlap with a GB plane, as induced by recrystallization of thermal spike, and concurrent asymmetric grain growth. Faceting occurs via expanding coherent twin boundaries for asymmetric GBs.

  17. Meso-scale anisotropic hydrogen segregation near grain-boundaries in polycrystalline nickel characterized by EBSD/SIMS

    SciTech Connect

    Oudriss, A.; Le Guernic, Solenne; Wang, Zhaoying; Osman Hock, B.; Bouhattate, Jamaa; Conforto, E.; Zhu, Zihua; Li, Dongsheng; Feaugas, Xavier

    2016-02-15

    To study anisotropic hydrogen segregation and diffusion in nickel polycrystalline, Secondary Ion Mass Spectrometry (SIMS) and Electron Back Scattered Diffraction (EBSD) are integrated to investigate hydrogen distribution around grain boundaries. Hydrogen distribution in pre-charged samples were correlated with grain boundary character by integrating high-resolution grain microstructure from EBSD inverse pole figure map and low-resolution hydrogen concentration profile map from SIMS. This multimodal imaging instrumentation shows that grain boundaries in nickel can be categorized into two families based on behavior of hydrogen distribution crossing grain boundary: the first one includes random grain boundaries with fast hydrogen diffusivity, showing a sharp gap for hydrogen concentration profile cross the grain boundaries. The second family are special Σ3n grain boundaries with low hydrogen diffusivity, showing a smooth gradient of hydrogen concentration cross the grain boundary. Heterogeneous hydrogen distributions due to grain boundary family revealed by SIMS/EBSD on mesoscale further validate the recent hydrogen permeation data and anisotropic ab-initio calculations in nanoscale. The results highlight the fact that grain boundaries character impacts hydrogen distribution significantly.

  18. Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂

    DOE PAGES

    Andersson, David A.; Tonks, Michael R.; Casillas, Luis; ...

    2015-07-01

    In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. The segregation rate is controlled by diffusion of fission gas atoms through the grains and interaction with the boundaries. Based on the mechanisms established from earlier density functional theory (DFT) and empirical potential calculations, diffusion models for xenon (Xe), uranium (U) vacancies and U interstitials in UO₂ have been derived for both intrinsic (no irradiation) and irradiation conditions. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model formore » the interaction between Xe atoms and three different grain boundaries in UO₂ (Σ5 tilt, Σ5 twist and a high angle random boundary), as derived from atomistic calculations. The present model does not attempt to capture nucleation or growth of fission gas bubbles at the grain boundaries. The point defect and Xe diffusion and segregation models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as to simulate Xe redistribution for a few simple microstructures.« less

  19. Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂

    SciTech Connect

    Andersson, David A.; Tonks, Michael R.; Casillas, Luis; Vyas, Shyam; Nerikar, Pankaj; Uberuaga, Blas P.; Stanek, Christopher R.

    2015-07-01

    In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. The segregation rate is controlled by diffusion of fission gas atoms through the grains and interaction with the boundaries. Based on the mechanisms established from earlier density functional theory (DFT) and empirical potential calculations, diffusion models for xenon (Xe), uranium (U) vacancies and U interstitials in UO₂ have been derived for both intrinsic (no irradiation) and irradiation conditions. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO₂ (Σ5 tilt, Σ5 twist and a high angle random boundary), as derived from atomistic calculations. The present model does not attempt to capture nucleation or growth of fission gas bubbles at the grain boundaries. The point defect and Xe diffusion and segregation models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as to simulate Xe redistribution for a few simple microstructures.

  20. Multiscale simulation of xenon diffusion and grain boundary segregation in UO2

    NASA Astrophysics Data System (ADS)

    Andersson, David A.; Tonks, Michael R.; Casillas, Luis; Vyas, Shyam; Nerikar, Pankaj; Uberuaga, Blas P.; Stanek, Christopher R.

    2015-07-01

    In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. The segregation rate is controlled by diffusion of fission gas atoms through the grains and interaction with the boundaries. Based on the mechanisms established from earlier density functional theory (DFT) and empirical potential calculations, diffusion models for xenon (Xe), uranium (U) vacancies and U interstitials in UO2 have been derived for both intrinsic (no irradiation) and irradiation conditions. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO2 (Σ 5 tilt, Σ 5 twist and a high angle random boundary), as derived from atomistic calculations. The present model does not attempt to capture nucleation or growth of fission gas bubbles at the grain boundaries. The point defect and Xe diffusion and segregation models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as to simulate Xe redistribution for a few simple microstructures.

  1. EBSD Study on Grain Boundary and Microtexture Evolutions During Friction Stir Processing of A413 Cast Aluminum Alloy

    NASA Astrophysics Data System (ADS)

    Shamanian, Morteza; Mostaan, Hossein; Safari, Mehdi; Szpunar, Jerzy A.

    2016-07-01

    The as-cast Al alloys contain heterogeneous distributions of non-deforming particles due to non-equilibrium solidification effects. Therefore, these alloys have poor tribological and mechanical behaviors. It is well known that using friction stir processing (FSP), very fine microstructure is created in the as-cast Al alloys, while their wear resistance can be improved. In this research work, FSP is used to locally refine a surface layer of the coarse as-cast microstructure of cast A413 Al alloy. The main objective of this study is to investigate the effect of FSP on microstructure and microtexture evolutions in A413 cast Al alloy. The grain boundary character distribution, grain structure, and microtexture evolutions in as-cast and friction stir processed A413 Al alloy are analyzed by electron back scatter diffraction technique. It is found that with the FSP, the fraction of low ∑boundary such as ∑3, 7, and 9 are increased. The obtained results show that there are no deformation texture components in the structure of friction stir processed samples. However, some of the main recrystallization texture components such as BR and cubeND are formed during FSP which indicate the occurrence of dynamic recrystallization phenomenon due to the severe plastic deformation induced by the rotation of tool.

  2. Effects of grain boundary composition and structure on IGSCC of Alloy 600

    SciTech Connect

    Was, G.S.; Hertzberg, J.L.; Thaveeprungsriporn, V.

    1996-12-31

    The metallurgical factors responsible for intergranular stress corrosion cracking (IGSCC) of alloy 600 on the secondary side of steam generators are identified and evaluated for their known and potential impact. These include grain boundary composition: chromium and segregated impurities such as phosphorus and boron, chromium carbides, solid solution carbon, grain boundary structure and grain size. Each of these factors is defined and described in the context of commercial alloy 600 steam generator tubing. Each is then evaluated in terms of its known or potential effect on IGSCC in the secondary side environment. A higher bulk chromium concentration is known to impart resistance to IGSCC through increased passivity and solid solution strengthening. Grain boundary chromium depletion is detrimental in acidic solutions, but not in neutral solutions. In caustics, chromium depletion combined with carbon segregation may act to lower resistance to IGSCC. Carbon is a potent solid solution strengthener and increases the strength and resistance to creep deformation in inert and high temperature water environments. However, segregation at the grain boundary may be detrimental in caustic. While phosphorus and boron are the most important grain boundary impurities, P is benign in all environments and B may have an effect if not incorporated into the carbide. Grain boundary misorientation has a profound effect on the creep behavior, strength and IG cracking resistance of Ni-16Cr-9Fe. It has the potential for development as a tool for control of IGSCC. A smaller grain size correlates with increased IGSCC resistance, most likely through an increase in flow stress. 123 refs., 35 figs., 2 tabs.

  3. Evidence of phosphorous segregation in grain boundaries in electroless-plated Co-P thin film

    NASA Astrophysics Data System (ADS)

    Hono, K.; Laughlin, D. E.

    1989-08-01

    Co thin films prepared by an electroless deposition technique were analyzed by X-ray energy dispersive spectroscopy in the transmission electron microscope. The overall composition of the deposited film was determined to be approximately Co-4.1 wt%P (Co-7.5 at%P). The spectra taken from the center of the individual grains did not show any evidence of phosphorous. However, when the electron beam was located at the triple point of grain boundaries, a phosphorous peak was detected. Thus, this establishes that the grains are essentially pure Co and that the phosphorous is significantly segregated to the grain boundaries. This may be the cause of the magnetic isolation of the grains.

  4. Grain Boundary Resistivity of Yttria-Stabilized Zirconia at 1400°C

    DOE PAGES

    Wang, J.; Du, A.; Yang, Di; ...

    2013-01-01

    Tmore » he grain size dependence of the bulk resistivity of 3 mol% yttria-stabilized zirconia at 1400°C was determined from the effect of a dc electric field E a = 18.1  V/cm on grain growth and the corresponding electric current during isothermal annealing tests. Employing the brick layer model, the present annealing test results were in accordance with extrapolations of the values obtained at lower temperature employing impedance spectroscopy and 4-point-probe dc.he combined values give that the magnitude of the grain boundary resistivity ρ b = 133  ohm-cm.he electric field across the grain boundary width was 28–43 times the applied field for the grain size and current ranges in the present annealing test.« less

  5. High-Temperature Stability and Grain Boundary Complexion Formation in a Nanocrystalline Cu-Zr Alloy

    NASA Astrophysics Data System (ADS)

    Khalajhedayati, Amirhossein; Rupert, Timothy J.

    2015-12-01

    Nanocrystalline Cu-3 at.% Zr powders with ~20 nm average grain size were created with mechanical alloying and their thermal stability was studied from 550-950°C. Annealing drove Zr segregation to the grain boundaries, which led to the formation of amorphous intergranular complexions at higher temperatures. Grain growth was retarded significantly, with 1 week of annealing at 950°C, or 98% of the solidus temperature, only leading to coarsening of the average grain size to 54 nm. The enhanced thermal stability can be connected to both a reduction in grain boundary energy with doping as well as the precipitation of ZrC particles. High mechanical strength is retained even after these aggressive heat treatments, showing that complexion engineering may be a viable path toward the fabrication of bulk nanostructured materials with excellent properties.

  6. The influence of solution composition and grain boundaries on the replacement of calcite by dolomite

    NASA Astrophysics Data System (ADS)

    Moraila Martinez, Teresita de Jesus; Putnis, Christine V.; Putnis, Andrew

    2016-04-01

    Dolomite formation is a mineral replacement reaction that affects extensive rock volumes and comprises a large fraction of oil and gas reservoirs [1,2]. The most accepted hypothesis is the 'dolomitization' of limestone by Mg-rich fluids [3]. The objective of this research is to study the replacement mechanism of calcite by dolomite, the role of grain boundaries, highlighted by Etschmann et al. (2014), and the possible influence of solutions in dolomite formation under the presence of ions that are normally in crustal aqueous fluids. To accomplish this purpose, we performed hydrothermal experiments using Carrara marble cubes of ~1.5 mm size and 7-9 mg weight as starting material, reacted with 1M (Mg,Ca)Cl2 aqueous solutions, with Mg/Ca ratios of 3 and 5 at 200°C, for different reaction times. Additional experiments were performed adding 1mM of Na2SO4, NaCl or NaF to the previous solutions. After the reaction, the product phases were identified using Raman spectroscopy, X-Ray powder diffraction (XRD), electron microprobe analysis (EMPA), and the textural evolution was studied by scanning electron microscopy (SEM). Samples reacted with aqueous solutions resulted in the replacements of the calcite rock into magnesite and dolomite. The amount and type of reaction strongly depends on the Mg/Ca ratio. Samples reacted with a Mg/Ca ratio of 5 resulted in an almost complete replacement reaction and more favorable for magnesite formation than for dolomite. When the Mg/Ca ratio was 3 dolomite formed but the replacement was located in the core of the sample. We show that grain boundaries are very important for the infiltration of solution and the progress of a replacement reaction, acting as fluid pathways. Solution composition controls the nature of the replacement product. Acknowledgment: This work is funded within a Marie Curie EU Initial Training Network- CO2-React. 1. Etschmann B., Brugger J., Pearce M.A., Ta C., Brautigan D., Jung M., Pring A. (2014). Grain boundaries as

  7. Grain boundary wetting phase transitions in peritectic copper—cobalt alloys

    NASA Astrophysics Data System (ADS)

    Kogtenkova, O. A.; Straumal, A. B.; Afonikova, N. S.; Mazilkin, A. A.; Kolesnikova, K. I.; Straumal, B. B.

    2016-04-01

    The transition from incomplete to complete grain boundary wetting in copper alloys with 2.2 and 4.9 wt % Co has been studied. These alloys with peritectic phase diagrams differ from previously studied systems with eutectic transformation by the fact that the melt layer separating grains from each other is not enriched, but is depleted by the second component (cobalt in this case). The fraction of completely wetted grain boundaries increases with temperature, as in eutectic systems, from zero at a temperature of 1098°C to ~80% at 1096°C. For symmetric twin boundaries, the temperature dependence of the contact angle with melt drops is constructed. As in the eutectic systems, the contact angle decreases with increasing temperature (although not to zero due to the extremely low energy of symmetric twin boundaries).

  8. On the structure, stress fields and energy of nonequilibrium grain boundaries

    SciTech Connect

    Nazarov, A.A.; Valiev, R.Z. . Inst. for Metals Superplasticity Problems); Romanov, A.E. . A.F. Ioffe Physico-Technical Inst.)

    1993-04-01

    The changes of grain boundary (GB) structure caused by the absorption of lattice dislocations are analyzed. The typical result of the absorption is the disordering of networks of disclination dipoles/grain boundary dislocations (GBDs). It is shown that the variance of GBD spacings is a good quantitative measure of the degree of GB structure nonequilibrium. By the use of Monte Carlo technique the abating law of x[sup [minus]1/2] for long range stress fields of disordered GBD networks is obtained. Excess energies of nonequilibrium boundaries are also calculated. In strongly exited state of GBs characterized by the maximum value of the variance of GBD spacings the excess energy can exceed the equilibrium GB energy. Such high-nonequilibrium boundaries can exist in ultrafine grained materials.

  9. Molecular dynamics study of grain boundary structure and properties at high temperatures

    NASA Astrophysics Data System (ADS)

    Fensin, Saryu Jindal

    This thesis reports research involving the development and application of atomistic simulation methods to study the effects of high homologous temperatures on the structural, thermodynamic, kinetic and mechanical properties of grain boundaries in metals. Our interest in these properties is due to the role they play in governing the evolution of microstructure and deformation of metals during solidification processing. The interest in developing more predictive models for the formation of solidification defects highlights a need to better understand the thermodynamic driving forces underlying grain-boundary premelting and the mobility and shear strength of these interfaces at high temperatures. In this work we study two different elemental systems, namely Ni and Cu, and consider a variety of grain boundary structures characterized by different misorientation angles, twist/tilt character and zero-temperature energies. A method to calculate the disjoining potential from molecular dynamics (MD) is developed and applied to grain boundaries in Ni. The disjoining potential characterizes the variation in grain-boundary free energy as a function of the width of a premelted interfacial layer. The MD method for the calculation of this property is applied to grain boundaries that display continuous premelting transitions, as well as a boundary characterized by a disordered atomic structure displaying a finite interfacial width at the melting temperature. The disjoining potential represents an important input property to larger scale models of solidification and grain coalescence. We further develop analysis methods to characterize the change in the atomic structure of an asymmetric tilt grain boundary in elemental Cu as a function of temperature. This boundary is characterized by a potential-energy surface with multiple minima as a function of the relative translation of the grains parallel to the interface plane. The more complex structure of this boundary, relative to the

  10. Grain-boundary engineering markedly reduces susceptibility to intergranular hydrogen embrittlement in metallic materials

    SciTech Connect

    Bechtle, Sabine; Kumar, Mukul; Somerday, Brian P.; Launey, Maximilien E.; Ritchie, Robert O.

    2009-05-10

    The feasibility of using 'grain-boundary engineering' techniques to reduce the susceptibility of a metallic material to intergranular embrittlement in the presence of hydrogen is examined. Using thermomechanical processing, the fraction of 'special' grain boundaries was increased from 46% to 75% (by length) in commercially pure nickel samples. In the presence of hydrogen concentrations between 1200 and 3400 appm, the high special fraction microstructure showed almost double the tensile ductility; also, the proportion of intergranular fracture was significantly lower and the J{sub c} fracture toughness values were some 20-30% higher in comparison with the low special fraction microstructure. We attribute the reduction in the severity of hydrogen-induced intergranular embrittlement to the higher fraction of special grain boundaries, where the degree of hydrogen segregation at these boundaries is reduced.

  11. The Effect of Li, He and Ca on Grain Boundary Cohesive Strength in Ni

    SciTech Connect

    Smith, Richard W.; Geng, W. T.; Geller, Clint B.; Wu, R.; Freeman, A. J.

    2000-04-01

    Boron is added to nickel-base superalloys such as Alloy X-750 in order to enhance high temperature strength and ductility so that the alloy may be more easily hot worked[1]. Boron additions also have been shown to ameliorate intergranular hydrogen embrittlement in nickel[2], and to improve the high temperature resistance of Alloy X-750 to aqueous stress corrosion cracking (SCC) in the absence of irradiation[3]. Recent quantum mechanical calculations demonstrate that boron strengthens grain boundaries in pure nickel[4], and may contribute to the observed benefits of boron on workability and fracture resistance of nickel alloys. Alloy X-750 exhibits greater susceptibility to intergranular stress corrosion cracking (IGSCC) when irradiated[5], and it has been proposed that the presence of grain boundary helium and/or lithium is responsible. Arguments have been advanced that helium embrittlement of the grain boundaries is primarily responsible for the greater observed susceptibility to IGSCC in irradiated X-750[1]. Alternatively, it has been proposed that lithium promotes IGSCC either by entering the water at the crack tip and lowering the local pH, or by inducing a restructuring of the grain boundary itself[1]. Direct embrittlement of grain boundaries by lithium also has been investigated by ion bombardment in Nimonic PE16, illustrating that under certain conditions lithium can produce degrees of embrittlement in nickel comparable to that produced by helium[6]. It is important to understand the relative roles of these species in grain boundary embrittlement in nickel alloys so that better predictive abilities and mitigation strategies can be developed. Toward that end, quantum mechanical calculations have been performed to investigate the influence of isolated lithium and helium atoms on the cohesive strength of an ideal grain boundary in pure nickel.

  12. Damage Susceptibility of Grain Boundaries in HT9 Steel Subjected to High-Temperature Creep

    NASA Astrophysics Data System (ADS)

    Leng, Zhe; Field, David P.

    2012-10-01

    HT9 steel is an attractive ferritic/martensitic steel that is used in components of nuclear and fossil power plants because of its high strength and good swelling resistance. Specific phenomena (such as segregation, voiding, cracking, etc.) are prevalent along grain boundaries since these interfaces act as efficient sources for vacancies. The accumulation of vacancies in grain boundaries may result in intergranular fracture. In this study, HT9 steel was subjected to creep tests at elevated temperature (about 0.5 T m) and two different creep conditions (where creep lifetimes were about 100 and about 1000 hours, respectively). The grain boundaries in HT9 steel after creep tests were studied by the use of scanning electron microscopy in order to establish the relationship between the grain boundary structure and creep damage. Images and data obtained using electron backscatter diffraction reveal a high susceptibility of high-angle boundaries to creep cavitation, as expected. In addition, the Σ3 boundaries are also susceptible to damage under these conditions at a similar or even higher rate as compared with random high-angle boundaries.

  13. Effect of grain and secondary phase morphologies in the mechanical and damping behavior of Al7075 alloys

    NASA Astrophysics Data System (ADS)

    Puga, H.; Carneiro, V. H.; Barbosa, J.; Soares, D.

    2016-09-01

    The present study evaluates the role of the microstructure in the static and dynamic mechanical behavior of as-cast Al7075 alloy promoted by ultrasonic treatment (US) during solidification. The characterization of samples revealed that US treatment promoted grain and intermetallics refinement, changed the shape of the intermetallic phases (equilibrium phases of soluble M and/or T (Al, Cu, Mg, Zn) and their insoluble Al-Cu-Fe compounds) and lead to their uniform distribution along the grain boundaries. Consequently, the mechanical properties and damping capacity above critical strain values were enhanced by comparison with values obtained for castings produced without US vibration. This results suggest that the grain and secondary phases refinement by US can be a promising solution to process materials to obtain high damping and high strength characteristics.

  14. Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel

    NASA Astrophysics Data System (ADS)

    Všianská, M.; Šob, M.

    2011-07-01

    With the help of ab initio electronic structure calculations, we study segregation of the sp elements from the 13th-16th group and the third, fourth, and fifth period of the Periodic Table (i.e., Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb, and Te) at the Σ5(210) grain boundary (GB) and (210) free surface (FS) in fcc ferromagnetic nickel, and analyze the geometric configuration and the distribution of magnetic moments at the GB and FS without and with impurities. Whereas there is a slight enhancement of magnetization at the clean GB and FS with respect to bulk nickel (3-7% and 24%, respectively), most of these impurities nearly kill or substantially reduce the magnetic moments at the FS and, when segregating interstitially at the GB (i.e., Si, P, S, Ge, As, and Se), they produce magnetically dead layers at the boundary. We demonstrate that the existence of magnetically dead layers is a common phenomenon at the sp-impurity-decorated GB and FS in nickel. It is caused by a strong hybridization of sp states of the impurities with the d states of nickel and a redistribution of electron states in both majority and minority bands.

  15. Ionic conductivity of nanocrystalline yttria-stabilized zirconia: Grain boundary and size effects

    NASA Astrophysics Data System (ADS)

    Durá, O. J.; López de La Torre, M. A.; Vázquez, L.; Chaboy, J.; Boada, R.; Rivera-Calzada, A.; Santamaria, J.; Leon, C.

    2010-05-01

    We report on the effect of grain size on the ionic conductivity of yttria-stabilized zirconia samples synthesized by ball milling. Complex impedance measurements, as a function of temperature and frequency are performed on 10mol% yttria-stabilized zirconia nanocrystalline samples with grain sizes ranging from 900 to 17 nm. Bulk ionic conductivity decreases dramatically for grain sizes below 100 nm, although its activation energy is essentially independent of grain size. The results are interpreted in terms of a space-charge layer resulting from segregation of mobile oxygen vacancies to the grain-boundary core. The thickness of this space-charge layer formed at the grain boundaries is on the order of 1 nm for large micron-sized grains but extends up to 7 nm when decreasing the grain size down to 17 nm. This gives rise to oxygen vacancies depletion over a large volume fraction of the grain and consequently to a significant decrease in oxide-ion conductivity.

  16. Resolving the grain boundary and lattice impedance of hot-pressed Li7La3Zr2O12 garnet electrolytes

    DOE PAGES

    Tenhaeff, Wyatt E.; Wang, Yangyang; Sokolov, Alexei P.; ...

    2013-07-24

    Here, the cubic-stabilized garnet solid electrolyte with a nominal composition of Li6.28Al0.24La3Zr2O12 is thoroughly characterized by impedance spectroscopy. By varying the frequency of the applied AC signal over 11 orders of magnitude for characterizations from –100 to +60 °C, the relative contributions of grain and grain boundary conduction are unambiguously resolved.

  17. Tribological characteristics of few-layer graphene over Ni grain and interface boundaries

    NASA Astrophysics Data System (ADS)

    Tripathi, Manoj; Awaja, Firas; Paolicelli, Guido; Bartali, Ruben; Iacob, Erica; Valeri, Sergio; Ryu, Seunghwa; Signetti, Stefano; Speranza, Giorgio; Pugno, Nicola Maria

    2016-03-01

    The tribological properties of metal-supported few-layered graphene depend strongly on the grain topology of the metal substrate. Inhomogeneous distribution of graphene layers at such regions led to variable landscapes with distinguishable roughness. This discrepancy in morphology significantly affects the frictional and wetting characteristics of the FLG system. We discretely measured friction characteristics of FLG covering grains and interfacial grain boundaries of polycrystalline Ni metal substrate via an atomic force microscopy (AFM) probe. The friction coefficient of FLG covered at interfacial grain boundaries is found to be lower than that on grains in vacuum (at 10-5 Torr pressure) and similar results were obtained in air condition. Sliding history with AFM cantilever, static and dynamic pull-in and pull-off adhesion forces were addressed in the course of friction measurements to explain the role of the out-of-plane deformation of graphene layer(s). Finite element simulations showed good agreement with experiments and led to a rationalization of the observations. Thus, with interfacial grain boundaries the FLG tribology can be effectively tuned.The tribological properties of metal-supported few-layered graphene depend strongly on the grain topology of the metal substrate. Inhomogeneous distribution of graphene layers at such regions led to variable landscapes with distinguishable roughness. This discrepancy in morphology significantly affects the frictional and wetting characteristics of the FLG system. We discretely measured friction characteristics of FLG covering grains and interfacial grain boundaries of polycrystalline Ni metal substrate via an atomic force microscopy (AFM) probe. The friction coefficient of FLG covered at interfacial grain boundaries is found to be lower than that on grains in vacuum (at 10-5 Torr pressure) and similar results were obtained in air condition. Sliding history with AFM cantilever, static and dynamic pull-in and pull

  18. Inferred Initial 26Al/27Al Ratios in Presolar Stardust Grains from Supernovae are Higher than Previously Estimated

    NASA Astrophysics Data System (ADS)

    Groopman, Evan; Zinner, Ernst; Amari, Sachiko; Gyngard, Frank; Hoppe, Peter; Jadhav, Manavi; Lin, Yangting; Xu, Yuchen; Marhas, Kuljeet; Nittler, Larry R.

    2015-08-01

    We performed an in-depth exploration of the Al-Mg system for presolar graphite, SiC, and Si3N4 grains found to contain large excesses of 26Mg, indicative of the initial presence of live 26Al. Ninety of the more than 450 presolar grains processed in this study contain well-correlated {δ }26{Mg}{/}24{Mg} and 27Al/24Mg ratios, derived from Nano-scale Secondary Ion Mass Spectrometer depth profiles, whose isochron-like regression lines yield inferred initial {}26{Al}{/}27{Al} ratios that, on average, are ˜1.5-2 times larger than the ratios previously reported for the grains. The majority of presolar graphite and SiC grains are heavily affected by Al contamination, resulting in large negative {δ }26{Mg}{/}24{Mg} intercepts of the isochron lines. Al contamination is potentially due to etching of the grains’ surfaces and subsequent capture of dissolved Al during the acid dissolution of their meteorite host rocks. From the isochron fits, the magnitude of Al contamination was quantified for each grain. The amount of Al contamination on each grain was found to be random and independent of grain size, following a uniform distribution with an upper bound at 59% contamination. The Al contamination causes conventional whole-grain estimates to underpredict the initial {}26{Al}{/}27{Al} ratios. The presolar grains with the highest {}26{Al}{/}27{Al} ratios are from Type II supernovae whose isochron-derived initial {}26{Al}{/}27{Al} ratios greatly exceed those predicted in the He/C and He/N zones of SN models.

  19. Band gap widening at random CIGS grain boundary detected by valence electron energy loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Keller, Debora; Buecheler, Stephan; Reinhard, Patrick; Pianezzi, Fabian; Bissig, Benjamin; Carron, Romain; Hage, Fredrik; Ramasse, Quentin; Erni, Rolf; Tiwari, Ayodhya N.

    2016-10-01

    Cu(In,Ga) Se2 (CIGS) thin film solar cells have demonstrated very high efficiencies, but still the role of nanoscale inhomogeneities in CIGS and their impact on the solar cell performance are not yet clearly understood. Due to the polycrystalline structure of CIGS, grain boundaries are very common structural defects that are also accompanied by compositional variations. In this work, we apply valence electron energy loss spectroscopy in scanning transmission electron microscopy to study the local band gap energy at a grain boundary in the CIGS absorber layer. Based on this example, we demonstrate the capabilities of a 2nd generation monochromator that provides a very high energy resolution and allows for directly relating the chemical composition and the band gap energy across the grain boundary. A band gap widening of about 20 meV is observed at the grain boundary. Furthermore, the compositional analysis by core-loss EELS reveals an enrichment of In together with a Cu, Ga and Se depletion at the same area. The experimentally obtained results can therefore be well explained by the presence of a valence band barrier at the grain boundary.

  20. Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations

    SciTech Connect

    Bai, Xian-Ming; Zhang, Yongfeng; Tonks, Michael R.

    2015-02-01

    Strong thermal gradients in low-thermal-conductivity ceramics may drive extended defects, such as grain boundaries and voids, to migrate in preferential directions. In this work, molecular dynamics simulations are conducted to study thermal gradient driven grain boundary migration and to verify a previously proposed thermal gradient driving force equation, using uranium dioxide as a model system. It is found that a thermal gradient drives grain boundaries to migrate up the gradient and the migration velocity increases under a constant gradient owing to the increase in mobility with temperature. Different grain boundaries migrate at very different rates due to their different intrinsic mobilities. The extracted mobilities from the thermal gradient driven simulations are compared with those calculated from two other well-established methods and good agreement between the three different methods is found, demonstrating that the theoretical equation of the thermal gradient driving force is valid, although a correction of one input parameter should be made. The discrepancy in the grain boundary mobilities between modeling and experiments is also discussed.

  1. Finite temperature effect on mechanical properties of graphene sheets with various grain boundaries

    NASA Astrophysics Data System (ADS)

    Yong, Ge; Hong-Xiang, Sun; Yi-Jun, Guan; Gan-He, Zeng

    2016-06-01

    The mechanical properties of graphene sheets with various grain boundaries are studied by molecular dynamics method at finite temperatures. The finite temperature reduces the ultimate strengths of the graphenes with different types of grain boundaries. More interestingly, at high temperatures, the ultimate strengths of the graphene with the zigzag-orientation grain boundaries at low tilt angles exhibit different behaviors from those at lower temperatures, which is determined by inner initial stress in grain boundaries. The results indicate that the finite temperature, especially the high one, has a significant effect on the ultimate strength of graphene with grain boundaries, which gives a more in-depth understanding of their mechanical properties and could be useful for potential graphene applications. Project supported by the Nation Natural Science Foundation of China (Grant Nos. 11347219 and 11404147), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20140519), the Training Project of Young Backbone Teacher of Jiangsu University, the Advanced Talents of Jiangsu University, China (Grant No. 11JDG118), the Practice Innovation Training Program Projects for Industrial Center of Jiangsu University, China, and the State Key Laboratory of Acoustics, Chinese Academy of Sciences (Grant No. SKLOA201308).

  2. Investigation of grain-boundary geometry and pores morphology in dense and porous cubic zirconia polycrystals

    SciTech Connect

    Bobrowski, Piotr; Faryna, Marek; Pędzich, Zbigniew

    2014-09-15

    Highlights: • Cubic zirconia sinters were investigated in three dimensions using dual-beam FEGSEM. • The 3D-EBSD technique was successfully applied to non-conductive ceramics. • New sample preparation approach to automated 3D-EBSD was proposed. • Grain boundary microstructures were reconstructed from inverse pole figure maps. • Pore microstructures were reconstructed from image quality maps. - Abstract: Three-dimensional electron backscatter diffraction technique was used for the visualization of grain boundary geometry and pore morphology in cubic zirconia. A set of four samples sintered under different conditions was investigated. Specimens which were characterized by energy dispersive spectroscopy and X-ray diffraction were entirely composed of cubic phase. Investigations of boundaries and pore structures were carried out in a dual-beam scanning electron microscope. For each sample, a volume of 1000 μm{sup 3} was investigated. The analysis of grain boundary networks reconstructed from inverse pole figure maps revealed a strong dependence between grain boundary density and sample preparation parameters. Sintering also affects the size and distribution of pores. The total number of grains analyzed varied from 17 to 357 and the calculated volume of cavities from 0.01% to 21%. This paper shows the application of three-dimensional crystallographic orientation analysis to characterize the microstructure of yttria stabilized zirconia ceramics.

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

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

  4. Electronic Structure and Mechanical Properties of Grain Boundaries

    DTIC Science & Technology

    1993-08-17

    presence of localized states which may compete for the carriers donated by impurities. The local application of the HSAB principle gives a unified...calculations and with the explicit analysis of the interactions among the electronic states in these systems. Because the application of the local HSAB ...and the dopant-boundary energies being so large, the basic reasoning behing applying the HSAB principle remains intact. We should still expect the

  5. Covalently Connecting Crystal Grains with Polyvinylammonium Carbochain Backbone To Suppress Grain Boundaries for Long-Term Stable Perovskite Solar Cells.

    PubMed

    Li, Han; Liang, Chao; Liu, Yingliang; Zhang, Yiqiang; Tong, Jincheng; Zuo, Weiwei; Xu, Shengang; Shao, Guosheng; Cao, Shaokui

    2017-02-22

    Grain boundaries act as rapid pathways for nonradiative carrier recombination, anion migration, and water corrosion, leading to low efficiency and poor stability of organometal halide perovskite solar cells (PSCs). In this work, the strategy suppressing the crystal grain boundaries is applied to improve the photovoltaic performance, especially moisture-resistant stability, with polyvinylammonium carbochain backbone covalently connecting the perovskite crystal grains. This cationic polyelectrolyte additive serves as nucleation sites and template for crystal growth of MAPbI3 and afterward the immobilized adjacent crystal grains grow into the continuous compact, pinhole-free perovskite layer. As a result, the unsealed PSC devices, which are fabricated under low-temperature fabrication protocol with a proper content of polymer additive PVAm·HI, currently exhibit the maximum efficiency of 16.3%. Remarkably, these unsealed devices follow an "outside-in" corrosion mechanism and respectively retain 92% and 80% of the initial PCE value after being exposed under ambient environment for 50 days and 100 days, indicating the superiority of carbochain polymer additives in solving the long-term stability problem of PSCs.

  6. Kinetic origin of grain boundary migration, grain coalescence, and defect reduction in the crystallization of quenched two-dimensional Yukawa liquids.

    PubMed

    Chen, Meng-Chun; Yang, Chi; I, Lin

    2014-11-01

    The kinetic origin of grain boundary migration, grain coalescence, and defect reduction in the crystallization of quenched two-dimensional Yukawa liquids are numerically investigated. It is found that, in grain coalescence, stick-slip cracking the region in front of the grain boundary into smaller subgrains corotating with small angle, followed by healing, is the key for aligning lattice misorientation and inducing grain boundary stick-slip advance. Cracking is initiated from the weakly interlocked dislocation along its Burgers vector, which in turn causes dislocation motion along the crack. The cascaded scattering and recombination of two dislocations with 60^{∘} and 120^{∘} Burgers vector angle difference into two and one dislocations are the major processes for dislocation motion and reduction, respectively, in grain boundary migration. A rough grain boundary with large curvature easily supports the above process and induces high grain boundary mobility. Along a straight smooth grain boundary, the parallel Burgers vectors of the string of dislocations hinder defect reduction and induce coalescence stagnation.

  7. Kinetic origin of grain boundary migration, grain coalescence, and defect reduction in the crystallization of quenched two-dimensional Yukawa liquids

    NASA Astrophysics Data System (ADS)

    Chen, Meng-Chun; Yang, Chi; I, Lin

    2014-11-01

    The kinetic origin of grain boundary migration, grain coalescence, and defect reduction in the crystallization of quenched two-dimensional Yukawa liquids are numerically investigated. It is found that, in grain coalescence, stick-slip cracking the region in front of the grain boundary into smaller subgrains corotating with small angle, followed by healing, is the key for aligning lattice misorientation and inducing grain boundary stick-slip advance. Cracking is initiated from the weakly interlocked dislocation along its Burgers vector, which in turn causes dislocation motion along the crack. The cascaded scattering and recombination of two dislocations with 60∘ and 120∘ Burgers vector angle difference into two and one dislocations are the major processes for dislocation motion and reduction, respectively, in grain boundary migration. A rough grain boundary with large curvature easily supports the above process and induces high grain boundary mobility. Along a straight smooth grain boundary, the parallel Burgers vectors of the string of dislocations hinder defect reduction and induce coalescence stagnation.

  8. 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

  9. Nanocrystalline, Ultra-Degradation-Resistant Zirconia: Its Grain Boundary Nanostructure and Nanochemistry

    NASA Astrophysics Data System (ADS)

    Matsui, Koji; Yoshida, Hidehiro; Ikuhara, Yuichi

    2014-04-01

    Y2O3-stabilized tetragonal ZrO2 polycrystal (Y-TZP) has been known to be an excellent structural material with high strength and toughness since the pioneering study by Garvie et al. in 1975. However, Y-TZP is not considered an environmental or biomedical material because it undergoes an inherent tetragonal-to-monoclinic (T-->M) phase transformation in humid or aqueous environment, which leads to premature failure, so-called low-temperature degradation (LTD). In this study, we demonstrate for the first time that this fatal shortcoming of Y-TZP can be resolved by controlling the grain boundary nanostructure and chemical composition distribution in Y-TZP. Nanocrystalline Y-TZP doped with Al3+ and Ge4+ ions exhibits no LTD for more than 4 years in hot water at 140°C, whereas 70% of the tetragonal phase in conventional TZP transforms to the monoclinic phase within only 15 h. This innovative Y-TZP can be fabricated by pressureless sintering at 1200°C far below the sintering temperature for conventional Y-TZP. The developed TZP ceramics will be useful in numerous environmental-proofing applications, particularly in the biomedical engineering field.

  10. Nanocrystalline, ultra-degradation-resistant zirconia: its grain boundary nanostructure and nanochemistry.

    PubMed

    Matsui, Koji; Yoshida, Hidehiro; Ikuhara, Yuichi

    2014-04-23

    Y2O3-stabilized tetragonal ZrO2 polycrystal (Y-TZP) has been known to be an excellent structural material with high strength and toughness since the pioneering study by Garvie et al. in 1975. However, Y-TZP is not considered an environmental or biomedical material because it undergoes an inherent tetragonal-to-monoclinic (T → M) phase transformation in humid or aqueous environment, which leads to premature failure, so-called low-temperature degradation (LTD). In this study, we demonstrate for the first time that this fatal shortcoming of Y-TZP can be resolved by controlling the grain boundary nanostructure and chemical composition distribution in Y-TZP. Nanocrystalline Y-TZP doped with Al(3+) and Ge(4+) ions exhibits no LTD for more than 4 years in hot water at 140 °C, whereas 70% of the tetragonal phase in conventional TZP transforms to the monoclinic phase within only 15 h. This innovative Y-TZP can be fabricated by pressureless sintering at 1200 °C; far below the sintering temperature for conventional Y-TZP. The developed TZP ceramics will be useful in numerous environmental-proofing applications, particularly in the biomedical engineering field.

  11. Nanocrystalline, Ultra-Degradation-Resistant Zirconia: Its Grain Boundary Nanostructure and Nanochemistry

    PubMed Central

    Matsui, Koji; Yoshida, Hidehiro; Ikuhara, Yuichi

    2014-01-01

    Y2O3-stabilized tetragonal ZrO2 polycrystal (Y-TZP) has been known to be an excellent structural material with high strength and toughness since the pioneering study by Garvie et al. in 1975. However, Y-TZP is not considered an environmental or biomedical material because it undergoes an inherent tetragonal-to-monoclinic (T→M) phase transformation in humid or aqueous environment, which leads to premature failure, so-called low-temperature degradation (LTD). In this study, we demonstrate for the first time that this fatal shortcoming of Y-TZP can be resolved by controlling the grain boundary nanostructure and chemical composition distribution in Y-TZP. Nanocrystalline Y-TZP doped with Al3+ and Ge4+ ions exhibits no LTD for more than 4 years in hot water at 140°C, whereas 70% of the tetragonal phase in conventional TZP transforms to the monoclinic phase within only 15 h. This innovative Y-TZP can be fabricated by pressureless sintering at 1200°C; far below the sintering temperature for conventional Y-TZP. The developed TZP ceramics will be useful in numerous environmental-proofing applications, particularly in the biomedical engineering field. PMID:24755733

  12. Molecular dynamics simulations of grain boundary thermal resistance in UO2

    SciTech Connect

    Tianyi Chen; Di Chen; Bulent H. Sencer; Lin Shao

    2014-09-01

    By means of molecular dynamics (MD) simulations, we have calculated Kaptiza resistance of UO2 with or without radiation damage. For coincident site lattice boundaries of different configurations, the boundary thermal resistance of unirradiated UO2 can be well described by a parameter-reduced formula by using boundary energies as variables. We extended the study to defect-loaded UO2 by introducing damage cascades in close vicinity to the boundaries. Following cascade annealing and defect migrations towards grain boundaries, the boundary energy increases and so does Kaptiza resistance. The correlations between these two still follow the same formula extracted from the unirradiated UO2. The finding will benefit multi-scale modeling of UO2 thermal properties under extreme radiation conditions by combining effects from boundary configurations and damage levels.

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

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

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

  14. Fundamental Questions About Superconductivity in the Pnictides (Former title: Electromagnetic and Nanostructural Studies of Rare Earth Copper Oxide Grain Boundaries Grain Boundaries in High Temperature Superconductors)

    DTIC Science & Technology

    2010-06-30

    extensive family of pnictides based on doped As-Fe. This exciting discovery encouraged us to transition our work on grain boundary studies of YBCO to...Colloquium, February 24, 2009 17. David Larbalestier, Superconductors for future high field use: Why not multifilamentary YBCO - or something even...France March 25, 2009. 20. David Larbalestier, “Superconductors for future high field use: Why not multifilamentary YBCO - or something even better

  15. Molecular-dynamic investigation of the interaction of vacancies with symmetrical tilt grain boundaries in aluminum

    NASA Astrophysics Data System (ADS)

    Weckman, A. V.; Demyanov, B. F.; Dragunov, A. S.

    2015-06-01

    The molecular-dynamic method has been used to study the interaction of lattice vacancies with symmetrical grain boundaries (GBs) in aluminum. The fraction of trapped vacancies has been found to depend linearly on the distance to the GB plane. The average velocity of the vacancy migration toward the boundary decreases exponentially with an increase in the distance between the GB plane and vacancy. The radius of the region of trapping of a vacancy by the boundary is limited to two to three lattice parameters and grows with an increase in temperature. Four types of boundaries, which are characterized by different capability for the trapping of vacancies, have been determined.

  16. The different effects of twin boundary and grain boundary on reducing tension-compression yield asymmetry of Mg alloys

    NASA Astrophysics Data System (ADS)

    Yu, Huihui; Xin, Yunchang; Chapuis, Adrien; Huang, Xiaoxu; Xin, Renlong; Liu, Qing

    2016-07-01

    In the present study, a coarse grained AZ31 plate was refined by twin boundaries (TBs) and grain boundaries (GBs), respectively. A comparative study about the different effects of grain refinements by GBs and by TBs on tension-compression yield asymmetry was performed. Our results show that both the refinements by GBs and by TBs increase the tensile and compressive yield strengths, but to a different degree. TBs are more effective to harden twinning, but yield a lower strengthening against prismatic slip, and a much lower tension-compression yield asymmetry is thus obtained. Both the differences in boundary coherence and misorientation between GBs and TBs affect the hardening. The misorientation of TBs provides a lower geometric compatibility factor (a higher hardening) for both prismatic slip and twinning than that of GBs, which in detail is the result of the much higher angle between c-axes of the two sides of TBs (about 86°) than GBs (0–50°). It is found that, for hardening of prismatic slip, boundary coherence plays a more important role than misorientation. With regard to twinning, the different misorientation of TBs from GBs mainly accounts for their different hardening effects.

  17. The different effects of twin boundary and grain boundary on reducing tension-compression yield asymmetry of Mg alloys

    PubMed Central

    Yu, Huihui; Xin, Yunchang; Chapuis, Adrien; Huang, Xiaoxu; Xin, Renlong; Liu, Qing

    2016-01-01

    In the present study, a coarse grained AZ31 plate was refined by twin boundaries (TBs) and grain boundaries (GBs), respectively. A comparative study about the different effects of grain refinements by GBs and by TBs on tension-compression yield asymmetry was performed. Our results show that both the refinements by GBs and by TBs increase the tensile and compressive yield strengths, but to a different degree. TBs are more effective to harden twinning, but yield a lower strengthening against prismatic slip, and a much lower tension-compression yield asymmetry is thus obtained. Both the differences in boundary coherence and misorientation between GBs and TBs affect the hardening. The misorientation of TBs provides a lower geometric compatibility factor (a higher hardening) for both prismatic slip and twinning than that of GBs, which in detail is the result of the much higher angle between c-axes of the two sides of TBs (about 86°) than GBs (0–50°). It is found that, for hardening of prismatic slip, boundary coherence plays a more important role than misorientation. With regard to twinning, the different misorientation of TBs from GBs mainly accounts for their different hardening effects. PMID:27375280

  18. The different effects of twin boundary and grain boundary on reducing tension-compression yield asymmetry of Mg alloys.

    PubMed

    Yu, Huihui; Xin, Yunchang; Chapuis, Adrien; Huang, Xiaoxu; Xin, Renlong; Liu, Qing

    2016-07-04

    In the present study, a coarse grained AZ31 plate was refined by twin boundaries (TBs) and grain boundaries (GBs), respectively. A comparative study about the different effects of grain refinements by GBs and by TBs on tension-compression yield asymmetry was performed. Our results show that both the refinements by GBs and by TBs increase the tensile and compressive yield strengths, but to a different degree. TBs are more effective to harden twinning, but yield a lower strengthening against prismatic slip, and a much lower tension-compression yield asymmetry is thus obtained. Both the differences in boundary coherence and misorientation between GBs and TBs affect the hardening. The misorientation of TBs provides a lower geometric compatibility factor (a higher hardening) for both prismatic slip and twinning than that of GBs, which in detail is the result of the much higher angle between c-axes of the two sides of TBs (about 86°) than GBs (0-50°). It is found that, for hardening of prismatic slip, boundary coherence plays a more important role than misorientation. With regard to twinning, the different misorientation of TBs from GBs mainly accounts for their different hardening effects.

  19. Raman spectroscopic analysis for grain boundary of Superconducting polycrystalline SmFeAsO1-xFx

    NASA Astrophysics Data System (ADS)

    Shinohara, Hajime; Fujioka, Masaya; Taniguchi, Hiroki; Itoh, Mitsuru; Atou, Toshiyuki; Takano, Yoshihiko; Kumakura, Hiroaki; Matoba, Masanori; Kamihara, Yoichi

    2013-03-01

    The observation of grain boundary structures is essential technique to fabricate high-Tc superconducting wires. Spatial crystal distribution analysis for grain boundary of superconducting polycrystalline SmFeAsO1-xFx is demonstrated by Raman Spectroscopy. Polycrystalline SmFeAsO1-xFx samples were synthesized using two-step solid state reaction described elsewhere [New J. Phys.12, 033005 (2010)]. Samples' surface and their structures were checked by microscopic optical measurement and electron beam backscattering diffraction (EBSD) analysis. The Raman spectroscopy was performed at the range from 150 cm-1 to 500 cm-1. F contents (x) were 0, 0.019, 0.037, 0.045, 0.069, 0.075. Although our several spectra are similar to which had been reported [Hadjiev, et al, Phys. Rev. B. 77, 220505 (2008)], our results indicate that grain boundary structures are mixtures of small single crystalline SmFeAsO1-xFx and amorphous-FeAs. Details of the Raman spectra will be presented at the conference.

  20. Evidence of p- to n-type inversion at CIGS grain boundaries: A depth-dependent surface electron microscopy study

    NASA Astrophysics Data System (ADS)

    Chan, Calvin; Ohta, Taisuke; Kellogg, Gary; Mansfield, Lorelle; Noufi, Rommel

    2014-03-01

    Chalcopyrite Cu(In1-xGax)Se2 (CIGS) is an interesting photovoltaic material because it holds the laboratory record for thin-film solar power conversion efficiency (η > 20 %) despite its disordered microcrystalline structure. However, commercialization of this technology has been limited by structural and chemical variations in CIGS films. Many microscopic and spectroscopic studies have shown built-in electric potentials (Φbi) at CIGS grain boundaries. This may assist with electron-hole separation, but the reported magnitude and statistical distribution of Φbi remains inconsistent between studies. In this work, photoemission and low-energy electron microscopies (PEEM and LEEM) were used to reconcile these reported differences. Highly surface sensitive PEEM measurements showed Φbi ~ 0 . 5 V, which was consistent with most other reports. However, more bulk sensitive LEEM measurements showed Φbi ~ 1 . 5 V, which strongly suggests p- to n-type inversion at CIGS grain boundaries. This formation of pn junctions at CIGS grain boundaries is likely responsible for the high performance of CIGS photovoltaics. Sandia is managed by Sandia Corp., a subsidiary of Lockheed Martin, for the U.S. DOE NNSA (DE-AC04-94AL85000). Work was supported by an U.S. DOE EERE SunShot Bridging Research Interactions through collaborative Development Grants in Energy (BRIDGE).

  1. In situ electromigration damage in Al interconnect lines in the SEM and the influence of grain orientation

    SciTech Connect

    Buerke, Axel; Wendrock, Horst; Wetzig, Klaus

    1999-11-03

    Unpassivated AlSiCu interconnects (thickness 1 {mu}m, width 8 and 1.4 {mu}m, on SiO{sub 2}) were tested for electromigration in situ in the SEM under accelerated loading conditions. To examine the influence of grain orientation on electromigration damage, orientation mapping of the interconnects was carried out prior to testing using the EBSD technique (Electron BackScatter Diffraction or Backscatter Kikuchi Pattern). Damage micrographs and orientation data were correlated with respect to microstructure (polycrystalline/bamboo), deviation from <111> fibre texture and grain boundary properties (axis/angle, CSL model). It was found that not the deviation from <111> fibre texture, but the misorientation class of individual grain boundaries and their course in relation to the current direction are decisive factors for the damage location where the fatal defects occur.

  2. Grain boundary microchemistry and metallurgical characterization of Eurofer'97 after simulated service conditions

    NASA Astrophysics Data System (ADS)

    Fernández, P.; García-Mazarío, M.; Lancha, A. M.; Lapeña, J.

    2004-08-01

    The aim of this paper is to describe the microstructural investigations, the mechanical properties (hardness, tensile and charpy) and the grain boundary microchemistry studied by Auger electron spectroscopy (AES), of the Eurofer'97 steel aged in the range of temperatures from 400 to 600 °C up to 10 000 h. After these thermal aging treatments the steel showed a high microstructural stability, and similar values of hardness, ultimate tensile strength and 0.2% proof stress regardless of the material condition. A slight DBTT increase was observed in the material aged at 600 °C for 5000 and 10 000 h. The Auger results showed chromium enrichment at grain boundaries in all material conditions. In addition, phosphorus was detected at the grain boundaries after the aging treatments at 500 °C.

  3. Atomic structure and properties of grain boundaries in ceramics through Z-contrast electron microscopy

    SciTech Connect

    Pennycook, S.J.; Nellist, P.D.; Browning, N.D.

    1996-08-01

    The bulk properties of a large range of materials are controlled by the atomic structure and chemistry of grain boundaries, but how this occurs, at the fundamental atomic level, remains poorly understood. This is due largely to the many degrees of freedom associated with grain boundaries - five geometrical degrees of freedom along with a myriad of possibilities involving impurity segregation. Based on Z- contrast electron microscopy, a method have been developed for determining grain boundary atomic structure and chemistry directly from experimental data. The method utilizes the incoherent nature of the Z-contrast image; as there is no phase problem associated with an incoherent image, it represents a compositionally sensitive structure image which may be directly inverted to give atomic column positions. This method extracts the column locations to an accuracy of {+-}0.2 {Angstrom}, while preserving the intensity information. The procedure has been applied to SrTiO{sub 3} and YBCO.

  4. Three dimensional calculations of the effective Kapitza resistance of UO2 grain boundaries containing intergranular bubbles

    NASA Astrophysics Data System (ADS)

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

    2013-08-01

    A parametric study has been performed that quantifies the effective change in grain boundary Kapitza resistance due to the presence of intergranular bubbles. The steady-state heat conduction equation was solved in three-dimensional space using INL's MOOSE finite element software, with which spacial mesh adaptivity was used to resolve interfacial widths down to several nanometers while investigating bubble sizes up to a micrometer. Three critical parameters were systematically varied: the intergranular bubble radius, the fractional grain boundary bubble coverage, and the Kapitza resistance of the intact grain boundary. Using the simulation results, a mathematical model dependent on each of these parameters was developed to describe the effective Kapitza resistance. Furthermore, we illustrate how this model can be implemented in a fuel performance code to predict the temperature profile of a cylindrical fuel pellet.

  5. MARMOT simulations of Xe segregation to grain boundaries in UO2

    SciTech Connect

    Andersson, Anders D.; Tonks, Michael; Casillas, Luis; Millett, Paul; Vyas, Shyam; Uberuaga, Blas P.; Nerikar, Pankaj

    2012-06-20

    Diffusion of Xe and U in UO{sub 2} is controlled by vacancy mechanisms and under irradiation the formation of mobile vacancy clusters is important. We derive continuum thermodynamic and diffusion models for Xe and U in UO{sub 2} based on the vacancy and cluster diffusion mechanisms established from recent density functional theory (DFT) calculations. Segregation of defects to grain boundaries in UO{sub 2} is described by combining the diffusion model with models of the interaction between Xe atoms and vacancies with grain boundaries derived from separate atomistic calculations. The diffusion and segregation models are implemented in the MOOSE/MARMOT (MBM) finite element (FEM) framework and we simulate Xe redistribution for a few simple microstructures. In this report we focus on segregation to grain boundaries. The U or vacancy diffusion model as well as the coupled diffusion of vacancies and Xe have also been implemented, but results are not included in this report.

  6. Critical-current diffraction patterns of grain-boundary Josephson weak links

    SciTech Connect

    Peterson, R.L.; Ekin, J.W. )

    1990-11-01

    We discuss the diffraction patterns and other characteristics of the critical current as a function of magnetic field in grain-boundary Josephson barriers. Diffraction patterns occur not just for {ital SIS} junctions but for all types of Josephson links, including {ital SNS} junctions, which may be present at grain boundaries in high-{Tc} superconductors. We discuss the generality of the Airy diffraction pattern, which is expected to characterize grain-boundary barriers in bulk material more accurately than the Fraunhofer pattern. The transport critical-current density in many bulk, granular high-{ital T}{sub {ital c}} superconductors has a power-law dependence on very low magnetic fields, characteristic of averaged diffraction patterns, and cannot be fitted by an exponential magnetic-field dependence, which may result from the material properties of the barriers.

  7. The influence of tilt grain boundaries on the mechanical properties of bicrystalline graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Xu, Na; Guo, Jian-Gang; Cui, Zhen

    2016-10-01

    The mechanical properties of bicrystalline graphene nanoribbons with various tilt grain boundaries (GBs) which typically consist of repeating pentagon-heptagon ring defects are investigated based on the method of molecular structural mechanics. The GB models are constructed via the theory of disclinations in crystals, and the elastic properties and ultimate strength of bicrystalline graphene nanoribbons are calculated under uniaxial tensile loads in perpendicular and parallel directions to grain boundaries. The dependence of mechanical properties is analyzed on the chirality and misorientation angles of graphene nanoribbons, and the experimental phenomena that Young's modulus and ultimate strength of bicrystalline graphene nanoribbons can either increase or decrease with the grain boundary angles are further verified and discussed. In addition, the influence of GB on the size effects of graphene Young's modulus is also analyzed.

  8. Atomistic study of grain boundary sink strength under prolonged electron irradiation.

    SciTech Connect

    Zhang, Y.; Huang, H.; Millett, P. C.; Tonks, M.; Wolf, D.; Phillpot, S. R.

    2012-01-01

    Grain boundaries (GBs) can act as either sinks or sources of the point defects that are produced in large numbers under irradiation damage. In polycrystalline materials, as the grain size decreases, more of the point defects resulting from irradiation damage annihilate at GBs. It is unknown, however, whether the GB sink efficiency will saturate after prolonged defect annihilation, particularly when the grain size is of nanoscale dimensions. Using a combination of molecular dynamics (MD) simulation and rate theory, the authors show that high-energy GBs in body-centered-cubic (BCC) Mo do not saturate as sinks of point defects. The MD simulations serve to provide direct measurement of defect evolution, and the rate theory serves both to test whether grain boundary sink strength is constant during prolonged defect annihilation, and to extend the MD results to realistic defect production rates.

  9. Grain boundary engineering in a thermo-mechanically processed Nb-stabilized austenitic stainless steel

    NASA Astrophysics Data System (ADS)

    Yunquera, A.; Jorge-Badiola, D.; Gutiérrez, I.; Iza-Mendia, A.

    2015-04-01

    Three different thermo-mechanical strategies—annealing, strain recrystallization and strain annealing—were applied to a Nb-stabilized 304H austenitic stainless steel in order to study their effects on grain boundary character distribution (GBCD). An Electron Backscatter Diffraction (EBSD) analysis revealed specific combinations of cold reduction-temperature-time that favor annealing twinning. A uniform increase in microstructural size and special boundaries (particularly for Σ3, Σ9 and Σ27 boundaries) was achieved under strain annealing conditions (low cold reductions) and long times at high temperatures (≥ 990°C). These conditions provide a high fraction of special boundaries (about 80%), which replace the random grain boundary network and thus optimize the GBCD. The profuse presence of Σ3n boundaries is attributed to the geometric interaction of twin-related variants during grain boundary migration. In addition to all this, precipitation takes place at the temperature range where optimum GBCD is achieved. The significance of precipitation in the different strategies was also tackled.

  10. Computer Modeling of Transport of Oxidizing Species in Grain Boundaries during Zirconium Corrosion

    SciTech Connect

    Xian-Ming Bai; Yongfeng Zhang; Michael R. Tonks

    2014-06-01

    Zirconium (Zr) based alloys are widely used as the cladding materials in light-water reactors. The water-side corrosion of these alloys degrades their structural integrity and poses serious safety concerns. During the Zr corrosion process, a thin Zr oxide (ZrO2) layer forms on the alloy surface and serves as a barrier layer for further corrosion. The majority of the oxide has the monoclinic phase. At the transition region between the oxide and the metal, the oxide contains a thin layer of stabilized tetragonal phase. It is found that the texture of the tetragonal layer determines the protectiveness of the oxide for corrosion. The transport of oxidizing species, such as anion defects, cation defects, and electron through the tetragonal oxide layer could be the rate limiting step of the corrosion. The defect diffusion can be affected by the growing stresses and microstructures such as grain boundaries and dislocations. In this work molecular dynamics simulations are used to investigate the anion and cation diffusion in bulk and at grain boundaries in tetragonal ZrO2. The results show that defect diffusion at grain boundaries is complex and the behavior strongly depends on the grain boundary type. For most of the grain boundaries studied the defect diffusion are much slower than in the bulk, implying that grain boundaries may not be fast defect transport paths during corrosion. The connection between the modeling results and published experimental work will also be discussed. This work is funded by the Laboratory Directed Research and Development (LDRD) program at Idaho National Laboratory.

  11. Influence of Domain Structure on Magnetoresistance in Perovskite Manganite Grain Boundary Jnctions

    DTIC Science & Technology

    2001-04-01

    Perovskite Manganite Grain Boundary Jnctions DISTRIBUTION: Approved for public release, distribution unlimited This paper is part of the following report...Mat. Res. Soc. Symp. Proc. Vol. 674 © 2001 Materials Research Society Influence of Domain Structure on Magnetoresistance in Perovskite Manganite Grain...INTRODUCTION Since the discovery of colossal magnetoresistance (CMR) [I I in perovskite manganites these materials have attracted a lot of scientific

  12. Grain boundary engineering of powder-processed Ni-base superalloy RR1000

    NASA Astrophysics Data System (ADS)

    Detrois, Martin

    Grain boundary engineering (GBE) has been used to improve the properties of various polycrystalline materials by optimization of their grain boundary network. Traditional processing routes for GBE often require multiple iterations of cold work followed by short annealing cycles where each iteration imparts a modest increase in the fraction of special grain boundaries. Multiple iterations are then required to achieve sufficiently high fractions (>50%) that result in the improved properties. Thus, this GBE approach is not suitable for the fabrication of large, complex-shaped structures and leads to added manufacturing lead time and cost. In this investigation, the Ni-base superalloy RR1000 used as turbine discs in gas turbine engines manufactured by Rolls-Royce, was considered for GBE using alternative processing routes more suitable to the forging of Ni-base superalloy components. A preliminary study of the effects of hot deformation parameters closer to typical industrial processing revealed that the length fraction of Sigma3 boundaries increased from 35% to 52% following a single deformation/anneal cycle. Deformation parameters that resulted in strain accommodation via superplastic flow did not enhance the formation of Sigma3 boundaries upon annealing. Whereas deformation parameters that resulted in a dominant dislocation-based plasticity flow mechanism promoted the formation of annealing twins. Using misorientation maps and by estimating the stored strain energy from deformation, equations for the length fraction and density of Sigma3 boundaries were generated for high-temperature GBE of RR1000. The grain boundary characters obtained via high-temperature deformation, however, are less ideal than those resulting from traditional cold rolling. The underlying mechanisms responsible for the formation of Sigma3n boundaries during high-temperature GBE were further investigated. A larger starting grain size prior to deformation was found to be unfavorable to the

  13. Structural evolution and the Hall-Petch relationship in an Al-Mg-Li-Zr alloy with ultra-fine grain size

    SciTech Connect

    Furukawa, Minoru; Iwahashi, Yoshinori; Horita, Zenji; Nemoto, Minoru; Tsenev, N.K.; Valiev, R.Z.; Langdon, T.G.

    1997-11-01

    Experiments were conducted on an Al-5.5% Mg-2.2% Li-0.12% Zr alloy to investigate the feasibility of introducing an ultra-fine grain size using equal-channel angular (ECA) pressing and of retaining an ultra-fine grain size at elevated temperatures. It is shown that ECA pressing is capable of reducing the grain size from an initial value of {approximately}400 {micro}m to a value of {approximately}1.2 {micro}m. However, the microstructure after ECA pressing is heterogeneous, with many areas of equiaxed grains having high angle grain boundaries and some regions of subgrains with boundaries having low angles of misorientation. Unlike earlier experiments on Al-Mg binary alloys, it is demonstrated that the grain size of the Al-Mg-Li-Zr alloy is reasonably stable up to temperatures as high as {approximately}700 K because of the presence in the matrix of a fine dispersion of {beta}{prime}-Al{sub 3}Zr precipitates. Microhardness data confirm the Hall-Petch relationship for grain sizes above {approximately}2 {micro}m produced by annealing at temperatures above {approximately}673 K, but the Hall-Petch relationship breaks down at smaller grain sizes because of variations in the volume fraction of the {delta}{prime}-Al{sub 3}Li precipitates.

  14. Relations and interactions between twinning and grain boundaries in hexagonal close-packed structures

    NASA Astrophysics Data System (ADS)

    Barrett, Christopher Duncan

    Improving the formability and crashworthiness of wrought magnesium alloys are the two biggest challenges in current magnesium technology. Magnesium is the best material candidate for enabling required improvements in fuel economy of combustion engines and increases in ranges of electric vehicles. In hexagonal closed-packed (HCP) structures, effects of grain size/morphology and crystallographic texture are particularly important. Prior research has established a general understanding of the dependences of strength and strain anisotropy on grain morphology and texture. Unfortunately, deformation, recrystallization, and grain growth strategies that control the microstructures and textures of cubic metals and alloys have not generally worked for HCPs. For example, in Magnesium, the deformation texture induced by primary forming operations (rolling, extrusion, etc.) is not randomized by recrystallization and may strengthen during grain growth. A strong texture reduces formability during secondary forming (stamping, bending, hemming etc.) Thus, the inability to randomize texture has impeded the implementation of magnesium alloys in engineering applications. When rare earth solutes are added to magnesium alloys, distinct new textures are derived. However, `rare earth texture' derivation remains insufficiently explained. Currently, it is hypothesized that unknown mechanisms of alloy processing are at work, arising from the effects of grain boundary intrinsic defect structures on microstructural evolution. This dissertation is a comprehensive attempt to identify formal methodologies of analyzing the behavior of grain boundaries in magnesium. We focus particularly on twin boundaries and asymmetric tilt grain boundaries using molecular dynamics. We begin by exploring twin nucleation in magnesium single crystals, elucidating effects of heterogeneities on twin nucleation and their relationships with concurrent slip. These efforts highlighted the necessity of imperfections to

  15. Deformation by grain boundary sliding and slip creep versus diffusional creep

    SciTech Connect

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

    1998-11-04

    A review is presented of the debates between the present authors and other investigators regarding the possible role of diffusional creep in the plastic flow of polycrystalline metals at low stresses. These debates are recorded in eleven papers over the past seventeen years. ln these papers it has been shown that the creep rates of materials in the so-called "diffusional creep region" are almost always higher than those predicted by the diffusional creep theory. Additionally, the predictions of grain size effects and stress exponents from diffusional creep theory are often not found in the experimental data. Finally, denuded zones have been universally considered to be direct evidence for diffusional creep; but, those reported in the literature are shown to be found only under conditions where a high stress exponent is observed. Also, the locations of the denuded zones do not match those predicted. Alternative mechanisms are described in which diffusion-controlled dislocation creep and/or grain boundary sliding are the dominant deformation processes in low-stress creep. It is proposed that denuded zones are formed by stress-directed grain boundary migration with the precipitates dissolving in the moving grain boundaries. The above observations have led us to the conclusion that grain boundary sliding and slip creep are in fact the principal mechanisms for observations of plastic flow in the so-called "diffusional creep regions".

  16. Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers.

    PubMed

    Najmaei, Sina; Liu, Zheng; Zhou, Wu; Zou, Xiaolong; Shi, Gang; Lei, Sidong; Yakobson, Boris I; Idrobo, Juan-Carlos; Ajayan, Pulickel M; Lou, Jun

    2013-08-01

    Single-layered molybdenum disulphide with a direct bandgap is a promising two-dimensional material that goes beyond graphene for the next generation of nanoelectronics. Here, we report the controlled vapour phase synthesis of molybdenum disulphide atomic layers and elucidate a fundamental mechanism for the nucleation, growth, and grain boundary formation in its crystalline monolayers. Furthermore, a nucleation-controlled strategy is established to systematically promote the formation of large-area, single- and few-layered films. Using high-resolution electron microscopy imaging, the atomic structure and morphology of the grains and their boundaries in the polycrystalline molybdenum disulphide atomic layers are examined, and the primary mechanisms for grain boundary formation are evaluated. Grain boundaries consisting of 5- and 7- member rings are directly observed with atomic resolution, and their energy landscape is investigated via first-principles calculations. The uniformity in thickness, large grain sizes, and excellent electrical performance signify the high quality and scalable synthesis of the molybdenum disulphide atomic layers.

  17. Thermal stability of interface voids in Cu grain boundaries with molecular dynamic simulations

    NASA Astrophysics Data System (ADS)

    Xydou, A.; Parviainen, S.; Aicheler, M.; Djurabekova, F.

    2016-09-01

    By means of molecular dynamic simulations, the stability of cylindrical voids is examined with respect to the diffusion bonding procedure. To do this, the effect of grain boundaries between the grains of different crystallographic orientations on the void closing time was studied at high temperatures from 0.7 up to 0.94 of the bulk melting temperature ({{T}\\text{m}} ). The diameter of the voids varied from 3.5 to 6.5 nm. A thermal instability occurring at high temperatures at the surface of the void placed in a grain boundary triggered the eventual closure of the void at all examined temperatures. The closing time has an exponential dependence on the examined temperature values. A model based on the defect diffusion theory is developed to predict the closing time for voids of macroscopic size. The diffusion coefficient within the grain boundaries is found to be overall higher than the diffusion coefficient in the region around the void surface. The activation energy for the diffusion in the grain boundary is calculated based on molecular dynamic simulations. This value agrees well with the experimental given in the Ashby maps for the creep in copper via Coble GB diffusion.

  18. The effect of electron scattering from disordered grain boundaries on the resistivity of metallic nanostructures

    NASA Astrophysics Data System (ADS)

    Arenas, Claudio; Henriquez, Ricardo; Moraga, Luis; Muñoz, Enrique; Munoz, Raul C.

    2015-02-01

    We calculate the electrical resistivity of a metallic specimen, under the combined effects of electron scattering by impurities, grain boundaries, and rough surfaces limiting the film, using a quantum theory based upon the Kubo formalism. Grain boundaries are represented by a one-dimensional periodic array of Dirac delta functions separated by a distance "d" giving rise to a Kronig-Penney (KP) potential. We use the Green's function built from the wave functions that are solutions of this KP potential; disorder is included by incorporating into the theory the probability that an electron is transmitted through several successive grain boundaries. We apply this new theory to analyze the resistivity of samples S1, S2, S7 and S8 measured between 4 and 300 K reported in Appl. Surf. Science273, 315 (2013). Although both the classical and the quantum theories predict a resistivity that agrees with experimental data to within a few percent or better, the phenomena giving rise to the increase of resistivity over the bulk are remarkably different. Classically, each grain boundary contributes to the electrical resistance by reflecting a certain fraction of the incoming electrons. In the quantum description, there are states (in the allowed KP bands) that transmit electrons unhindered, without reflections, while the electrons in the forbidden KP bands are localized. A distinctive feature of the quantum theory is that it provides a description of the temperature dependence of the resistivity where the contribution to the resistivity originating on electron-grain boundary scattering can be identified by a certain unique grain boundary reflectivity R, and the resistivity arising from electron-impurity scattering can be identified by a certain unique ℓIMP mean free path attributable to impurity scattering. This is in contrast to the classical theory of Mayadas and Shatzkes (MS), that does not discriminate properly between a resistivity arising from electron-grain boundary

  19. Phase-field simulations of the interaction between a grain boundary and an evolving second-phase particle

    NASA Astrophysics Data System (ADS)

    Chang, Kunok; Moelans, Nele

    2015-04-01

    We performed phase-field simulations to analyse the interaction of a migrating grain boundary with an evolving second-phase particle. It is found that depending on the difference between the interfacial energies of the particle-matrix interface for the two grain orientations involved and the driving force for grain boundary movement, particles with a particle size well above the critical limit can dissolve due to passage of the boundary.

  20. Impact of Surface Chemistry on Grain Boundary Induced Intrinsic Stress Evolution during Polycrystalline Thin Film Growth

    NASA Astrophysics Data System (ADS)

    Qi, Y.; Sheldon, B. W.; Guo, H.; Xiao, X.; Kothari, A. K.

    2009-02-01

    First principles calculations were integrated with cohesive zone and growth chemistry models to demonstrate that adsorbed species can significantly alter stresses associated with grain boundary formation during polycrystalline film growth. Using diamond growth as an example, the results show that lower substrate temperatures increase the hydrogen content at the surface, which reduces tensile stress, widens the grain boundary separations, and permits additional atom insertions that can induce compressive stress. More generally, this work demonstrates that surface heteroatoms can lead to behavior which is not readily described by existing models of intrinsic stress evolution.

  1. Diffusion length and grain boundary recombination activity determination by means of induced current methods

    NASA Astrophysics Data System (ADS)

    Shabelnikova, Yana; Yakimov, Eugene

    2016-11-01

    The application of induced current methods for a quantitative description of multicrystalline silicon solar cell properties is demonstrated. For the minority carriers' diffusion length (L) and grain boundary recombination velocity (Vs) determination three types of measurements were used. They included the measurement of EBIC signal dependence on electron beam energy and of EBIC and XBIC grain boundary contrast profiles. The L and Vs values obtained by means of minimization the residual function between measured and model induced current curves are presented. The inaccuracy of obtained parameters is discussed for each of three types of measurements.

  2. Equilibrium Grain Boundary Segregation and Clustering of Impurities in Colloidal Polycrystalline Monolayers.

    PubMed

    Lavergne, François A; Diana, Samuel; Aarts, Dirk G A L; Dullens, Roel P A

    2016-12-06

    We investigate the segregation of impurities to grain boundaries in colloidal polycrystalline monolayers using video microscopy. A model colloidal alloy is prepared by embedding large spherical impurities in a polycrystalline monolayer of small host colloidal hard spheres, which stops grain growth at a finite grain size. The size ratio between the impurities and the host particles determines whether they behave as interstitial or substitutional impurities in the bulk crystal, akin to those in real alloys. We find that the partitioning of impurities between the grains and the grain boundaries is in very good agreement with the Langmuir-McLean adsorption model for equilibrium grain boundary segregation. This enables the direct measurement of the free energy of adsorption for the two types of impurities. Near saturation, we characterize the spatial distribution of the adsorbed impurities and find that it strongly depends on their interstitial or substitutional nature. This is because the relative importance of clustering and mixing due to nonadditivity is determined by geometrical constraints imposed by the crystalline host lattice.

  3. Stress Concentration and Fracture at Inter-variant Boundaries in an Al-Li Alloy

    NASA Technical Reports Server (NTRS)

    Crooks, Roy; Tayon, Wes; Domack, Marcia; Wagner, John; Beaudoin, Armand

    2009-01-01

    Delamination fracture has limited the use of lightweight Al-Li alloys. Studies of secondary, delamination cracks in alloy 2090, L-T fracture toughness samples showed grain boundary failure between variants of the brass texture component. Although the adjacent texture variants, designated B(sub s1) and B(sub s2), behave similarly during rolling, their plastic responses to mechanical tests can be quite different. EBSD data from through-thickness scans were used to generate Taylor factor maps. When a combined boundary normal and shear tensor was used in the calculation, the delaminating grains showed the greatest Taylor Factor differences of any grain pairs. Kernel Average Misorientation (KAM) maps also showed damage accumulation on one side of the interface. Both of these are consistent with poor slip accommodation from a crystallographically softer grain to a harder one. Transmission electron microscopy was used to confirm the EBSD observations and to show the role of slip bands in the development of large, interfacial stress concentrations. A viewgraph presentation accompanies the provided abstract.

  4. Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

    SciTech Connect

    Helgee, Edit E.; Isacsson, Andreas

    2016-01-15

    Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable.

  5. Domain pinning near a single-grain boundary in tetragonal and rhombohedral lead zirconate titanate films

    DOE PAGES

    Marincel, Dan M.; Zhang, H. R.; Briston, J.; ...

    2015-04-27

    The interaction of grain boundaries with ferroelectric domain walls strongly influences the extrinsic contribution to piezoelectric activity in Pb(Zr,Ti)O3 (PZT), ubiquitous in modern transducers and actuators. However, the fundamental understanding of these phenomena has been limited by complex mechanisms originating from the interplay of atomic-level domain wall pinning, collective domain wall dynamics, and emergent mesoscopic behavior. This contribution utilizes engineered grain boundaries created by depositing epitaxial PZT films with various Zr:Ti ratio onto 24º SrTiO3 tilt bicrystals. The nonlinear piezoelectric response and surface domain structure across the boundary are investigated using piezoresponse force microscopy whilst cross section domain structure ismore » studied using transmission electron microscopy. The grain boundary reduces domain wall motion over a width of 800±70 nm for PZT 45:55 and 450±30 nm for PZT 52:48. Phase field modeling provides an understanding of the elastic and electric fields associated with the grain boundary and local domain configurations. In conclusion, this study demonstrates that complex mesoscopic behaviors can be explored to complement atomic-level pictures of the material system.« less

  6. Domain pinning near a single-grain boundary in tetragonal and rhombohedral lead zirconate titanate films

    NASA Astrophysics Data System (ADS)

    Marincel, D. M.; Zhang, H. R.; Britson, J.; Belianinov, A.; Jesse, S.; Kalinin, S. V.; Chen, L. Q.; Rainforth, W. M.; Reaney, I. M.; Randall, C. A.; Trolier-McKinstry, S.

    2015-04-01

    The interaction of grain boundaries with ferroelectric domain walls strongly influences the extrinsic contribution to piezoelectric activity in Pb Zr1 -x,TixO3 (PZT), ubiquitous in modern transducers and actuators. However, the fundamental understanding of these phenomena has been limited by complex mechanisms originating from the interplay of atomic-level domain wall pinning, collective domain wall dynamics, and emergent mesoscopic behavior. This contribution utilizes engineered grain boundaries created by depositing epitaxial PZT films with various Zr:Ti ratios onto 24° tilt SrTi O3 bicrystals. The nonlinear piezoelectric response and surface domain structure across the boundary are investigated using piezoresponse force microscopy while the cross-sectional domain structure is studied using transmission electron microscopy. The grain boundary reduces domain wall motion over a width of 800 ±70 nm for PZT 45:55 and 450 ±30 nm for PZT 52:48. Phase field modeling provides an understanding of the elastic and electric fields associated with the grain boundary and local domain configurations. This study demonstrates that complex mesoscopic behaviors can be explored to complement atomic-level pictures of the material system.

  7. Domain pinning near a single-grain boundary in tetragonal and rhombohedral lead zirconate titanate films

    SciTech Connect

    Marincel, Dan M.; Zhang, H. R.; Briston, J.; Belianinov, Alex; Jesse, Stephen; Kalinin, Sergei V.; Chen, L. Q.; Rainforth, William M.; Reaney, Ian M.; Randall, Clive A.; Trolier-McKinstry, Susan

    2015-04-27

    The interaction of grain boundaries with ferroelectric domain walls strongly influences the extrinsic contribution to piezoelectric activity in Pb(Zr,Ti)O3 (PZT), ubiquitous in modern transducers and actuators. However, the fundamental understanding of these phenomena has been limited by complex mechanisms originating from the interplay of atomic-level domain wall pinning, collective domain wall dynamics, and emergent mesoscopic behavior. This contribution utilizes engineered grain boundaries created by depositing epitaxial PZT films with various Zr:Ti ratio onto 24º SrTiO3 tilt bicrystals. The nonlinear piezoelectric response and surface domain structure across the boundary are investigated using piezoresponse force microscopy whilst cross section domain structure is studied using transmission electron microscopy. The grain boundary reduces domain wall motion over a width of 800±70 nm for PZT 45:55 and 450±30 nm for PZT 52:48. Phase field modeling provides an understanding of the elastic and electric fields associated with the grain boundary and local domain configurations. In conclusion, this study demonstrates that complex mesoscopic behaviors can be explored to complement atomic-level pictures of the material system.

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

    SciTech Connect

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

    1988-09-01

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

  9. Relative importance of grain boundaries and size effects in thermal conductivity of nanocrystalline materials.

    PubMed

    Dong, Huicong; Wen, Bin; Melnik, Roderick

    2014-11-13

    A theoretical model for describing effective thermal conductivity (ETC) of nanocrystalline materials has been proposed, so that the ETC can be easily obtained from its grain size, single crystal thermal conductivity, single crystal phonon mean free path (PMFP), and the Kaptiza thermal resistance. In addition, the relative importance between grain boundaries (GBs) and size effects on the ETC of nanocrystalline diamond at 300 K has been studied. It has been demonstrated that with increasing grain size, both GBs and size effects become weaker, while size effects become stronger on thermal conductivity than GBs effects.

  10. Grain boundary atomic structures and light-element visualization in ceramics: combination of Cs-corrected scanning transmission electron microscopy and first-principles calculations.

    PubMed

    Ikuhara, Yuichi

    2011-01-01

    Grain boundaries and interfaces of crystals have peculiar electronic structures, caused by the disorder in periodicity, providing the functional properties, which cannot be observed in a perfect crystal. In the vicinity of the grain boundaries and interfaces, dopants or impurities are often segregated, and they play a crucial role in deciding the properties of a material. Spherical aberration (Cs)-corrected scanning transmission electron microscopy (STEM), allowing the formation of sub-angstrom-sized electron probes, can directly observe grain boundary-segregated dopants. On the other hand, ceramic materials are composed of light elements, and these light elements also play an important role in the properties of ceramic materials. Recently, annular bright-field (ABF)-STEM imaging has been proposed, which is now known to be a very powerful technique in producing images showing both light- and heavy-element columns simultaneously. In this review, the atomic structure determination of ceramic grain boundaries and direct observation of grain boundary-segregated dopants and light elements in ceramics were shown to combine with the theoretical calculations. Examples are demonstrated for well-defined grain boundaries in rare earth-doped Al(2)O(3) and ZnO ceramics, CeO(2) and SrTiO(3) grain boundary, lithium battery materials and metal hydride, which were characterized by Cs-corrected high-angle annular dark-field and ABF-STEM. It is concluded that the combination of STEM characterization and first-principles calculation is very useful in interpreting the structural information and in understanding the origin of the properties in various ceramics.

  11. Influence of point defects on grain boundary diffusion in oxides. [Annual report, July 1, 1990--March 1, 1992

    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.

  12. Correlating Atom Probe Tomography with Atomic-Resolved Scanning Transmission Electron Microscopy: Example of Segregation at Silicon Grain Boundaries.

    PubMed

    Stoffers, Andreas; Barthel, Juri; Liebscher, Christian H; Gault, Baptiste; Cojocaru-Mirédin, Oana; Scheu, Christina; Raabe, Dierk

    2017-02-20

    In the course of a thorough investigation of the performance-structure-chemistry interdependency at silicon grain boundaries, we successfully developed a method to systematically correlate aberration-corrected scanning transmission electron microscopy and atom probe tomography. The correlative approach is conducted on individual APT and TEM specimens, with the option to perform both investigations on the same specimen in the future. In the present case of a Σ9 grain boundary, joint mapping of the atomistic details of the grain boundary topology, in conjunction with chemical decoration, enables a deeper understanding of the segregation of impurities observed at such grain boundaries.

  13. Cavitation behavior of coarse-grained Al-4.5 Mg alloy exhibiting superplastic-like elongation

    SciTech Connect

    Iwasaki, H.; Mori, T.; Hosokawa, H.; Tagata, T.; Mabuchi, M.; Higashi, K.

    2000-07-01

    Cavitation behaviors related to ferrous primary crystals have been investigated at a temperature of 653 K and a strain rate of 10{sup {minus}3}/s for Al-4.5% Mg-0.05%FE and Al-4.5% Mg-0.2%Fe alloys which have a grain size of 50 {micro}m. The alloys constantly exhibited a large elongation-to-failure above 300% at the temperature of 653 K and strain rate of 10{sup {minus}3}/s. Cavitation was increased by increasing the iron content. Most cavities were nucleated at the interface between the ferrous primary crystal and matrix and elongated parallel to the tensile direction. The experimental critical diameter of the primary crystal, above which cavity is nucleated, was 1.5 {micro}m at the grain boundary and 0.5 {micro}m at grain interior, which were very close to double the critical diffusion length.

  14. Computer simulation study of the structure of vacancies in grain boundaries

    SciTech Connect

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

    1981-01-01

    The structure of vacancies in grain boundaries has been investigated by computer molecular statics employing pairwise potentials. In order to gain an impression of the vacancy structures which may occur generally, a number of variables was investigated including: metal type, boundary type, degree of lattice coincidence and choice of boundary site. In all cases the vacancies remained as distinguishable point defects in the relatively irregular boundary structures. However, it was found that the vacancy often induced relatively large atomic displacements in the core of the boundary. These displacements often occurred only in the direct vicinity of the vacancy, but in certain cases they were widely distributed in the boundary, sometimes at surprisingly large distances.

  15. Influence of grain boundary structure distribution and processing history on intergranular creep cavitation: Final report

    SciTech Connect

    Adams, B.L.

    1988-01-01

    A new measure of grain boundary structure in polycrystalline materials has been introduced which overcomes two difficult obstacles in modeling properties. Previous microstructural measures described intercrystalline misorientation and boundary physical orientation separately. The new measure, called the Intercrystalline Structure Distribution Function, successfully combines both of these elements into a single cohesive measure application to a wide class of property models. A method for determining the function from microdiffraction measurements in section planes was developed. 17 refs., 4 figs.

  16. Boundary Fractal Analysis of Two Cube-oriented Grains in Partly Recrystallized Copper

    NASA Astrophysics Data System (ADS)

    Sun, J.; Zhang, Y. B.; Dahl, A. B.; Conradsen, K.; Jensen, D. Juul

    2015-04-01

    The protrusions and retrusions observed on the recrystallizing boundaries affect the migration kinetics during recrystallization. Characterization of the boundary roughness is necessary in order to evaluate their effects. This roughness has a structure that can be characterized by fractal analysis, and in this study the so-called “Minkowski sausage” method is adopted. Hereby, two cube-oriented grains in partly recrystallized microstructures are analyzed and quantitative information regarding the dimensions of protrusions/retrusions is obtained.

  17. On the grain boundary character distribution of Incoloy 800H during dynamic recrystallization

    NASA Astrophysics Data System (ADS)

    Cao, Yu; Di, Hongshuang; Huang, Guangjie

    2017-04-01

    In this paper, we investigated the influence of hot deformation parameters on the distribution and proliferation of twin boundaries during dynamic recrystallization (DRX). The results showed that microstructure evolution is characterized by a process of ;dynamic recovery (DRV)→necklace/multiple necklace→fully DRX; with increasing temperature and decreasing strain rate. The predominant proliferation mechanism of Σ3n (1 ≤ n ≤ 3) boundaries is transformed from Σ3 regeneration to new twinning during the growth of DRX grains.

  18. Uranium vacancy mobility at the sigma 5 symmetric tilt grain boundary in UO2

    SciTech Connect

    Uberuaga, Blas P.

    2012-05-02

    An important consequence of the fissioning process occurring during burnup is the formation of fission products. These fission products alter the thermo-mechanical properties of the fuel. They also lead to macroscopic changes in the fuel structure, including the formation of bubbles that are connected to swelling of the fuel. Subsequent release of fission gases increase the pressure in the plenum and can cause changes in the properties of the fuel pin itself. It is thus imperative to understand how fission products, and fission gases in particular, behave within the fuel in order to predict the performance of the fuel under operating conditions. Fission gas redistribution within the fuel is governed by mass transport and the presence of sinks such as impurities, dislocations, and grain boundaries. Thus, to understand how the distribution of fission gases evolves in the fuel, we must understand the underlying transport mechanisms, tied to the concentrations and mobilities of defects within the material, and how these gases interact with microstructural features that might act as sinks. Both of these issues have been addressed in previous work under NEAMS. However, once a fission product has reached a sink, such as a grain boundary, its mobility may be different there than in the grain interior and predicting how, for example, bubbles nucleate within grain boundaries necessitates an understanding of how fission gases diffuse within boundaries. That is the goal of the present work. In this report, we describe atomic level simulations of uranium vacancy diffusion in the pressence of a {Sigma}5 symmetric tilt boundary in urania (UO{sub 2}). This boundary was chosen as it is the simplest of the boundaries we considered in previous work on segregation and serves as a starting point for understanding defect mobility at boundaries. We use a combination of molecular statics calculations and kinetic Monte Carlo (kMC) to determine how the mobility of uranium vacancies is

  19. Electron scattering at surfaces and grain boundaries in thin Au films

    NASA Astrophysics Data System (ADS)

    Henriquez, Ricardo; Flores, Marcos; Moraga, Luis; Kremer, German; González-Fuentes, Claudio; Munoz, Raul C.

    2013-05-01

    The electron scattering at surfaces and grain boundaries is investigated using polycrystalline Au films deposited onto mica substrates. We vary the three length scales associated with: (i) electron scattering in the bulk, that at temperature T is characterized by the electronic mean free path in the bulk ℓ0(T); (ii) electron-surface scattering, that is characterized by the film thickness t; (iii) electron-grain boundary scattering, that is characterized by the mean grain diameter D. We varied independently the film thickness from approximately 50 nm to about 100 nm, and the typical grain size making up the samples from 12 nm to 160 nm. We also varied the scale of length associated with electron scattering in the bulk by measuring the resistivity of each specimen at temperatures T, 4 K < T < 300 K. Cooling the samples to 4 K increases ℓ0(T) by approximately 2 orders of magnitude. Detailed measurements of the grain size distribution as well as surface roughness of each sample were performed with a Scanning Tunnelling Microscope (STM). We compare, for the first time, theoretical predictions with resistivity data employing the two theories available that incorporate the effect of both electron-surface as well as electron-grain boundary scattering acting simultaneously: the theory of A.F. Mayadas and M. Shatzkes, Phys. Rev. 1 1382 (1970) (MS), and that of G. Palasantzas, Phys. Rev. B 58 9685 (1998). We eliminate adjustable parameters from the resistivity data analysis, by using as input the grain size distribution as well as the surface roughness measured with the STM on each sample. The outcome is that both theories provide a fair representation of both the temperature as well as the thickness dependence of the resistivity data, but yet there are marked differences between the resistivity predicted by these theories. In the case of the MS theory, when the average grain diameter D is significantly smaller than ℓ0(300) = 37 nm, the electron mean free path in the

  20. Atom-by-atom observation of grain boundary migration in graphene.

    PubMed

    Kurasch, Simon; Kotakoski, Jani; Lehtinen, Ossi; Skákalová, Viera; Smet, Jurgen; Krill, Carl E; Krasheninnikov, Arkady V; Kaiser, Ute

    2012-06-13

    Grain boundary (GB) migration in polycrystalline solids is a materials science manifestation of survival of the fittest, with adjacent grains competing to add atoms to their outer surfaces at each other's expense. This process is thermodynamically favored when it lowers the total GB area in the sample, thereby reducing the excess free energy contributed by the boundaries. In this picture, a curved boundary is expected to migrate toward its center of curvature with a velocity proportional to the local radius of boundary curvature (R). Investigating the underlying mechanism of boundary migration in a 3D material, however, has been reserved for computer simulation or analytical theory, as capturing the dynamics of individual atoms in the core region of a GB is well beyond the spatial and temporal resolution limits of current characterization techniques. Here, we similarly overcome the conventional experimental limits by investigating a 2D material, polycrystalline graphene, in an aberration-corrected transmission electron microscope, exploiting the energy of the imaging electrons to stimulate individual bond rotations in the GB core region. The resulting morphological changes are followed in situ, atom-by-atom, revealing configurational fluctuations that take on a time-averaged preferential direction only in the presence of significant boundary curvature, as confirmed by Monte Carlo simulations. Remarkably, in the extreme case of a small graphene grain enclosed within a larger one, we follow its shrinkage to the point of complete disappearance.

  1. Effect of a grain refiner cum modifier on mechanical properties of Al-7Si and Al-11Si alloys

    NASA Astrophysics Data System (ADS)

    Jigajinni, S. M.; Venkateswarlu, K.; Kori, S. A.

    2013-03-01

    This study evaluates the influence of grain refiners/modifiers on the mechanical properties of the Al-7Si and Al-11Si alloys with an experiment of quantitative and qualitative correlations with the microstructure. Modification of Al-Si alloys with strontium additions and grain refinement with Al-Ti, Al-B and Al-T-B master alloy additions are demonstrated to be efficient on Al-Si alloys. A single master alloy with combined additions of Sr and Ti and/or B was prepared and the microstructure and mechanical properties were studied. The results show that boron rich (Al-3B-Sr and Al-1Ti-3B-Sr) master alloys are more efficient than Ti rich (Al-3Ti-Sr and Al-5Ti-1B-Sr) master alloys considering their combined grain refinement and modification effect on Al-7Si and Al-11Si alloys. However, the presence of Sr does not influence the grain refinement. Similarly, presence of grain refiner does not influence the modification of eutectic Si.

  2. Role of grain boundaries in the conduction of Eu-Ni substituted Y-type hexaferrites

    NASA Astrophysics Data System (ADS)

    Ali, Irshad; Islam, M. U.; Naeem Ashiq, Muhammad; Asif Iqbal, M.; Khan, Hasan M.; Murtaza, G.

    2014-08-01

    Single phase nanostructured (Eu-Ni) substituted Y-type hexaferrites with nominal composition of Sr2Co2-xNixEuyFe12-yO22 (x=0.0-1, y=0.0-0.1) were synthesized by the microemulsion method. Temperature dependent DC electrical conductivity and drift mobility were found in good agreement with each other, reflecting semiconducting behavior. The presence of Debye peaks in imaginary electric modulus curves confirmed the existence of relaxation phenomena in given frequency range. The AC conductivity follows power law, with exponent (n) value, ranges from 0.81-0.97, indicating that the mechanism is due to polaron hopping. In the present ferrite system, Cole-Cole plots were used to separate the grain and grain boundary effects. Eu-Ni substitution leads to a remarkable rise of grain boundary resistance as compared to the grain resistance. As both AC conductivity and Cole-Cole plots are the functions of concentration, they reveal the dominant contribution of grain boundaries in the conduction mechanism. It was also observed that the AC activation energy is lower than the DC activation energy. Appreciable improved values of quality factor suggested the possible use of these synthesized materials for power applications and high frequency multilayer chip inductors.

  3. Effects of oxide distributed in grain boundaries on microstructure stability of nanocrystalline metals

    NASA Astrophysics Data System (ADS)

    Zhou, Kai; Li, Hui; Biao Pang, Jin; Wang, Zhu

    2013-06-01

    Nanocrystalline copper and zinc prepared by high-pressure compaction method have been studied by positron lifetime spectroscopy associated with X-ray diffraction. For nanocrystalline Cu, mean grain sizes of the samples decrease after being annealed at 900 °C and increase during aging at 180 °C, revealing that the atoms exchange between the two regions. The positron lifetime results indicate that the vacancy clusters formed in the annealing process are unstable and decomposed at the aging time below 6 hours. In addition, the partially oxidized surfaces of the nanoparticles hinder the grain growth during the ageing at 180 °C, and the vacancy clusters inside the disorder regions which are related to Cu2O need longer aging time to decompose. In the case of nanocrystalline Zn, the open volume defect (not larger than divacancy) is dominant according to the high relative intensity for the short positron lifetime (τ1). The oxide (ZnO) inside the grain boundaries has been found having an effect to hinder the decrease of average positron lifetime (τav) during the annealing, which probably indicates that the oxide stabilizes the microstructure of the grain boundaries. For both nanocrystalline copper and zinc, the oxides in grain boundaries enhance the thermal stability of the microstucture, in spite of their different crystal structures. This effect is very important for the nanocrystalline materials using as radiation resistant materials.

  4. Dynamics of Helium-Loaded Grain Boundaries under Shear Deformation in alpha-Fe

    SciTech Connect

    Gao, Fei; Yang, Li; Heinisch, Howard L.; Kurtz, Richard J.

    2014-03-01

    To simulate the motion and behavior of helium-loaded grain boundaries (GBs) in bcc Fe under shear deformation using the molecular dynamics simulation method. Here, we report preliminary results on the effects of helium on coupled migration and relative translation of a sigma3 GB at 300 K.

  5. Size and shape of grain boundary network components and their atomic structures in polycrystalline nanoscale materials

    SciTech Connect

    Xu, Tao; Li, Mo

    2015-10-28

    Microstructure in polycrystalline materials is composed of grain boundary plane, triple junction line, and vertex point. They are the integral parts of the grain boundary network structure and the foundation for the structure-property relations. In polycrystalline, especially nanocrystalline, materials, it becomes increasingly difficult to probe the atomistic structure of the microstructure components directly in experiment due to the size limitation. Here, we present a numerical approach using pair correlation function from atomistic simulation to obtain the detailed information for atomic order and disorder in the grain boundary network in nanocrystalline materials. We show that the atomic structures in the different microstructural components are related closely to their geometric size and shape, leading to unique signatures for atomic structure in microstructural characterization at nanoscales. The dependence varies systematically with the characteristic dimension of the microstructural component: liquid-like disorder is found in vertex points, but a certain order persists in triple junctions and grain boundaries along the extended dimensions of these microstructure components.

  6. Solid State Theory of Photovoltaic Materials: Nanoscale Grain Boundaries and Doping CIGS

    SciTech Connect

    Zunger, A

    2005-01-01

    We use modern first-principles electronic structure theory to investigate (1) why are grain boundaries in chalcopyrites passive; (2) can chalcopyrites be doped by transition metals, and; (3) can hot electrons and carrier multiplication be efficient in quantum-dot solar cells.

  7. Microstructure of Josephson junctions: Effect on supercurrent transport in YBCO grain boundary and barrier layer junctions

    SciTech Connect

    Merkle, K.L.; Huang, Y.

    1998-01-01

    The electric transport of high-temperature superconductors, such as YBa{sub 2}Cu{sub 3}O{sub 7{minus}x} (YBCO), can be strongly restricted by the presence of high-angle grain boundaries (GB). This weak-link behavior is governed by the macroscopic GB geometry and the microscopic grain boundary structure and composition at the atomic level. Whereas grain boundaries present a considerable impediment to high current applications of high T{sub c} materials, there is considerable commercial interest in exploiting the weak-link-nature of grain boundaries for the design of microelectronic devices, such as superconducting quantum interference devices (SQUIDs). The Josephson junctions which form the basis of this technology can also be formed by introducing artificial barriers into the superconductor. The authors have examined both types of Josephson junctions by EM techniques in an effort to understand the connection between microstructure/chemistry and electrical transport properties. This knowledge is a valuable resource for the design and production of improved devices.

  8. Grain boundaries structures and wetting in doped silicon, nickel and copper

    NASA Astrophysics Data System (ADS)

    Meshinchi Asl, Kaveh

    This thesis reports a series of fundamental investigations of grain boundary wetting, adsorption and structural (phases) transitions in doped Ni, Cu and Si with technological relevance to liquid metal embrittlement, liquid metal corrosion and device applications. First, intrinsically ductile metals are prone to catastrophic failure when exposed to certain liquid metals, but the atomic level mechanism for this effect is not fully understood. A nickel sample infused with bismuth atoms was characterized and a bilayer interfacial phase that is the underlying cause of embrittlement was observed. In a second related study, we showed that addition of minor impurities can significantly enhance the intergranular penetration of bismuth based liquids in polycrystalline nickel and copper, thereby increasing the liquid metal corrosion rates. Furthermore, we extended a concept that was initially proposed in the Rice-Wang model for grain boundary embrittlement to explain our observations of the impurity-enhanced intergranular penetration of liquid metals. Finally, a grain-boundary transition from a bilayer to an intrinsic is observed in the Si-Au system. This observation directly shows that a grain boundary can exhibit a first-order "phase" transition, which often implies abrupt changes in properties.

  9. Graphene quantum dot incorporated perovskite films: passivating grain boundaries and facilitating electron extraction.

    PubMed

    Fang, Xiang; Ding, Jianning; Yuan, Ningyi; Sun, Peng; Lv, Minghang; Ding, Guqiao; Zhu, Chong

    2017-02-22

    Organic-inorganic halide perovskites have emerged as attractive materials for use in photovoltaic cells. Owing to the existence of dangling bonds at the grain boundaries between perovskite crystals, minimizing the charge recombination at the surface or grain boundaries by passivating these trap states has been identified to be one of the most important strategies for further optimization of device performance. Previous reports have mainly focused on surface passivation by inserting special materials such as graphene or fullerene between the electron transfer layer and the perovskite film. Here, we report an enhanced efficiency of mesoscopic perovskite solar cells by using graphene quantum dots (GQDs) to passivate the grain boundaries of CH3NH3PbI3. The highest efficiency (17.62%) is achieved via decoration with 7% GQDs, which is an 8.2% enhancement with respect to a pure perovskite based device. Various analyses including electrochemical impedance spectroscopy, time-resolved photoluminescence decay and open-circuit voltage decay measurements are employed in investigating the mechanism behind the improvement in device performance. The findings reveal two important roles played by GQDs in promoting the performance of perovskite solar cells - that GQDs are conducive to facilitating electron extraction and can effectively passivate the electron traps at the perovskite grain boundaries.

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

    DOE PAGES

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

    2015-06-24

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

  11. 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

  12. Grain Boundary Engineering of a Low Stacking Fault Energy Ni-based Superalloy

    NASA Astrophysics Data System (ADS)

    McCarley, Joshua; Helmink, Randolph; Goetz, Robert; Tin, Sammy

    2017-04-01

    The effects of thermo-mechanical processing parameters on the resulting microstructure of an experimental Nickel-based superalloy containing 24 wt pct Co were investigated. Hot compression tests were performed at temperatures ranging from 1293 K to 1373 K (1020 to 1100 °C) and strain rates ranging from 0.0005 to 0.1/s. The mechanically deformed samples were also subject to annealing treatments at sub-solvus 1388 K (1115 °C) and super-solvus 1413 K (1140 °C) temperatures. This investigation sought to quantify and subsequently understand the behavior and evolution of both the grain boundary structure and length fraction of Σ3 twin boundaries in the low stacking fault energy superalloy. Over the range of deformation parameters investigated, the corresponding deformation mechanism map revealed that dynamic recrystallization or dynamic recovery was dominant. These conditions largely promoted post-deformation grain refinement and the formation of annealing twins following annealing. Samples deformed at strain rates of 0.0005 and 0.001/s at 1333 K and 1373 K (1060 °C and 1100 °C) exhibited extensive grain boundary sliding/rotation associated with superplastic flow. Upon annealing, deformation conditions that resulted predominately in superplastic flow were found to provide negligible enhancement of twin boundaries and produced little to no post-deformation grain refinement.

  13. Grain Boundary Engineering of a Low Stacking Fault Energy Ni-based Superalloy

    NASA Astrophysics Data System (ADS)

    McCarley, Joshua; Helmink, Randolph; Goetz, Robert; Tin, Sammy

    2017-02-01

    The effects of thermo-mechanical processing parameters on the resulting microstructure of an experimental Nickel-based superalloy containing 24 wt pct Co were investigated. Hot compression tests were performed at temperatures ranging from 1293 K to 1373 K (1020 to 1100 °C) and strain rates ranging from 0.0005 to 0.1/s. The mechanically deformed samples were also subject to annealing treatments at sub-solvus 1388 K (1115 °C) and super-solvus 1413 K (1140 °C) temperatures. This investigation sought to quantify and subsequently understand the behavior and evolution of both the grain boundary structure and length fraction of Σ3 twin boundaries in the low stacking fault energy superalloy. Over the range of deformation parameters investigated, the corresponding deformation mechanism map revealed that dynamic recrystallization or dynamic recovery was dominant. These conditions largely pro