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Journal articles on the topic 'Vacancy segregation'

Author: Grafiati

Published: 6 September 2023

Last updated: 31 July 2025

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1

Shen, Kun, Yixuan Wang, Jun Zhang, et al. "Revealing the effect of grain boundary segregation on Li ion transport in polycrystalline anti-perovskite Li3ClO: a phase field study." Physical Chemistry Chemical Physics 22, no. 5 (2020): 3030–36. http://dx.doi.org/10.1039/c9cp06055c.

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Phase field calculated effective diffusivity D<sub>eff</sub> of Li vacancy in anti-perovskite Li<sub>3</sub>OCl is shown as a function of average grain sizes. Li vacancy segregation reinforces the negative contribution of grain boundaries on the overall Li diffusion.

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2

Wang, Xiao Wei, Hong Yan Zhang, and Ai Qing Sun. "Influence of Vacancy Formation and Mg Migration on Cracking in Spot Welding AA5754 Alloys." Materials Science Forum 539-543 (March 2007): 433–37. http://dx.doi.org/10.4028/www.scientific.net/msf.539-543.433.

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Al alloys with Mg as the major alloying element constitute a group of non-heat treatable alloys with medium strength, high ductility, excellent corrosion resistance and weldability. However, the segregation of Mg may adversely affect the performance of these materials if they are exposed to rapid heating and cooling environments such as resistance spot welding. The formation and migration of vacancy is an important factor affecting Mg segregation. In this paper, the amount and distribution of Mg were measured by electron probe microanalysis and the vacancy formation energy in AA5754 alloys was

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3

Cho, Eunae, Bora Lee, Choong-Ki Lee, et al. "Segregation of oxygen vacancy at metal-HfO2 interfaces." Applied Physics Letters 92, no. 23 (2008): 233118. http://dx.doi.org/10.1063/1.2943322.

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4

Melikhova, Oksana, Jakub Čížek, Ivan Procházka, Tetyana E. Konstantinova, and Igor A. Yashchishyn. "Inhibition of Positronium Formation in Yttria Stabilized Zirconia Nanopowders Modified by Addition of Chromia." Materials Science Forum 733 (November 2012): 249–53. http://dx.doi.org/10.4028/www.scientific.net/msf.733.249.

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The effect of chromia additive on defects in yttria stabilized zirconia (YSZ) nanopowders was investigated in this work. It was found that positrons are trapped at vacancy-like misfit defect at grain boundaries and at larger defects situated at triple points. Moreover, a long-lived ortho-positronium contribution was found in YSZ nanopowder without chromia. Addition of chromia prolongs the lifetime of positrons trapped at vacancy-like misfit defects which indicates segregation of Cr ions at grain interfaces and interaction of Cr with vacancy-like misfit defets. Moreover addition of chromia comp

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5

Shitara, K., A. Kuwabara, C. A. J. Fisher, et al. "Effect of oxygen vacancy segregation in Au or Pt/oxide hetero-interfaces on electronic structures." RSC Advances 7, no. 57 (2017): 36034–37. http://dx.doi.org/10.1039/c7ra04804a.

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We investigated the effects of oxygen vacancy segregation on electronic structures in the vicinity of hetero-interfaces between noble metals (Au and Pt) and yttria stabilized zirconia by performing first-principles calculations and Bader analysis.

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6

Skelton, R., C. Nowak, X. W. Zhou та R. A. Karnesky. "Tritium segregation to vacancy-type basal dislocation loops in α-Zr from molecular dynamics simulations". Journal of Applied Physics 131, № 12 (2022): 125103. http://dx.doi.org/10.1063/5.0078048.

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Tritium interactions with irradiation-induced defects in α-Zr are important for understanding getter performance in tritium-producing burnable absorbed rods. Vacancy-type basal loops are prominent in α-Zr irradiated at high dose rates. As they generate substantial tensile strain fields, such loops can trap tritium atoms. For this reason, vacancy-type basal dislocation loops are potentially important for tritium transport, tritium solubility, and tritide precipitation. We perform molecular dynamics simulations of tritium distributions around vacancy-type basal dislocation loops of different siz

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7

Qiao, Ying Jie, Hong Bo Fu, and Chun Kai Li. "Study on the Diffusion Coefficient in NGS under Low Tensile Stress." Key Engineering Materials 525-526 (November 2012): 317–20. http://dx.doi.org/10.4028/www.scientific.net/kem.525-526.317.

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In this paper, the diffusion coefficient of vacancy-solute complex and diffusion coefficient of solute atoms, P, in non-equilibrium grain-boundary segregation under low tensile stress in steel 12Cr1MoV are calculated based on the model developed by Xu. Both the simulation and experimental kinetics curves are achieved. Results show that the calculated result with the kinetic equations perfectly fits with the experimental observations for phosphorus in steel 12Cr1MoV under low tensile stress. In the segregation process, the rate of phosphorus segregation is high due to a large diffusivity of the

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8

Ismunandar, Brendan J. Kennedy, and Brett A. Hunter. "Surface Segregation and Oxygen Vacancy Ordering in Defect Pyrochlores." Journal of Solid State Chemistry 130, no. 1 (1997): 81–89. http://dx.doi.org/10.1006/jssc.1997.7271.

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9

Mastrikov, Yuri A., Denis Gryaznov, Maksim N. Sokolov, et al. "Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study." Materials 15, no. 7 (2022): 2695. http://dx.doi.org/10.3390/ma15072695.

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The atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1−xSrxScO3−δ) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by structural octahedral coupling were constructed: edge- and face-shared. The energetic stability of these two interfaces was investigated. The mechanisms of oxygen vacancy formation and migration in both types of interfaces were modelled. It was shown that both interfaces are structurally stable and facilitate oxygen ionic migration. Oxygen vacancy formation energy in interfac

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10

Eglitis, Roberts I., Juris Purans, Anatoli I. Popov, and Ran Jia. "Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure." Symmetry 13, no. 10 (2021): 1920. http://dx.doi.org/10.3390/sym13101920.

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We computed the atomic shift sizes of the closest adjacent atoms adjoining the (001) surface F-center at ABO3 perovskites. They are significantly larger than the atomic shift sizes of the closest adjacent atoms adjoining the bulk F-center. In the ABO3 perovskite matrixes, the electron charge is significantly stronger confined in the interior of the bulk oxygen vacancy than in the interior of the (001) surface oxygen vacancy. The formation energy of the oxygen vacancy on the (001) surface is smaller than in the bulk. This microscopic energy distinction stimulates the oxygen vacancy segregation

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11

Terblans, J. J., and G. N. van Wyk. "The effect of vacancy formation energy on surface segregation kinetics." Radiation Effects and Defects in Solids 156, no. 1-4 (2001): 87–93. http://dx.doi.org/10.1080/10420150108216877.

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12

Mizoguchi, Teruyasu, Yukio Sato, James P. Buban, Katsuyuki Matsunaga, Takahisa Yamamoto, and Yuichi Ikuhara. "Sr vacancy segregation by heat treatment at SrTiO3 grain boundary." Applied Physics Letters 87, no. 24 (2005): 241920. http://dx.doi.org/10.1063/1.2146051.

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13

Klie, R. F., Y. Ito, S. Stemmer, and N. D. Browning. "Observation of oxygen vacancy ordering and segregation in Perovskite oxides." Ultramicroscopy 86, no. 3-4 (2001): 289–302. http://dx.doi.org/10.1016/s0304-3991(00)00120-0.

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14

Williams, D. B., and A. D. Romig. "Measurement of solute segregation to grain boundaries in the AEM: A review." Proceedings, annual meeting, Electron Microscopy Society of America 46 (1988): 606–7. http://dx.doi.org/10.1017/s0424820100105096.

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The segregation of solute or imparity elements to grain boundaries can occur by three well-defined processes. The first is Gibbsian segregation in which an element of minimal matrix solubility confines itself to a monolayer at the grain boundary. Classical examples include Bi in Cu and S or P in Fe. The second process involves the depletion of excess matrix solute by volume diffusion to the boundary. In the boundary, the solute atoms diffuse rapidly to precipitates, causing them to grow by the ‘collector-plate mechanism.’ Such grain boundary diffusion is thought to initiate “Diffusion-Induced

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15

Hin, Céline, Frédéric Soisson, and Philippe Maugis. "Atomistic Monte Carlo Simulations of Homogeneous and Heterogeneous Precipitation on Grain Boundaries of NbC in Steels." Defect and Diffusion Forum 237-240 (April 2005): 721–26. http://dx.doi.org/10.4028/www.scientific.net/ddf.237-240.721.

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The precipitation of niobium carbides in industrial steels is commonly used to control the recrystallization process or the amount of interstitial atoms in solid solution. It is then important to understand the precipitation kinetics and especially the competition between homogeneous and heterogeneous precipitation, since both of them have been observed experimentally, depending on the alloy composition, microstructure and thermal treatments. We propose Monte Carlo simulations of NbC precipitation in α-iron, based on a simple atomic description of the main parameters which control the kinetic

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16

Huntington, David. "Urban Shrinkage and Socio-Economic Segregation in Medium-Sized Cities: The Case of Schwerin (Germany)." Quaestiones Geographicae 40, no. 4 (2021): 29–46. http://dx.doi.org/10.2478/quageo-2021-0036.

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Abstract Although past studies have found that processes of urban shrinkage may act as a catalyst for socio-economic segregation, these relationships remain underexplored outside the context of large cities and capitals. Moreover, cities at lower-tiers of the urban hierarchy in post-socialist Europe have been doubly excluded from the critical discourse on the socio-spatial effects of shrinkage. Hence, this article examines how shrinkage affects socio-economic segregation in the medium-sized post-socialist city of Schwerin, employing segregation indices to assess levels of spatial unevenness an

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17

Zhang, Yifan, Xiaoyuan Sun, Bing Ma, Jing Wang, Laima Luo, and Yucheng Wu. "Investigation of the Y Effect on the Microstructure Response and Radiation Hardening of PM V-4Cr-4Ti Alloys after Irradiation with D Ions." Metals 13, no. 3 (2023): 541. http://dx.doi.org/10.3390/met13030541.

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In the current work, an analysis of the effects of Y on the radiation hardening and microstructure response of a V-4Cr-4Ti alloy has been conducted after 30 keV D ion irradiation at room temperature using transmission electron microscopy (TEM) and nanoindentation. The results show that the formation of large Y2O3 and small Y2V2O7 nanoparticles was confirmed, indicating that the addition of Y reduces the amount of dissolved oxygen. The addition of Y has been shown to affect the radiation-induced dislocation loops, radiation hardening, and Ti-rich segregation of the V-4Cr-4Ti alloy. With the add

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18

Lindman, Anders, Edit E. Helgee, B. Joakim Nyman, and Göran Wahnström. "Oxygen vacancy segregation in grain boundaries of BaZrO3 using interatomic potentials." Solid State Ionics 230 (January 2013): 27–31. http://dx.doi.org/10.1016/j.ssi.2012.07.001.

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19

Geng, Chengwei, and Long-Qing Chen. "Computer simulation of vacancy segregation during spinodal decomposition and Ostwald ripening." Scripta Metallurgica et Materialia 31, no. 11 (1994): 1507–12. http://dx.doi.org/10.1016/0956-716x(94)90065-5.

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20

Sun, Sen, Nan Qiu, Kun Zhang, et al. "Segregation of Al1.5CrFeNi high entropy alloys induced by vacancy-type defects." Scripta Materialia 161 (March 2019): 40–43. http://dx.doi.org/10.1016/j.scriptamat.2018.10.014.

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21

Klie, R. F., and N. D. Browning. "Atomic scale characterization of oxygen vacancy segregation at SrTiO3 grain boundaries." Applied Physics Letters 77, no. 23 (2000): 3737–39. http://dx.doi.org/10.1063/1.1330572.

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22

Goeller, Peter T., Boyan I. Boyanov, Dale E. Sayers, Robert J. Nemanich, Alline F. Myers, and Eric B. Steel. "Germanium segregation in the Co/SiGe/Si(001) thin film system." Journal of Materials Research 14, no. 11 (1999): 4372–84. http://dx.doi.org/10.1557/jmr.1999.0592.

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Cobalt disilicide contacts to silicon–germanium alloys were formed by direct deposition of pure cobalt metal onto silicon–germanium films on Si(001) substrates. Segregation of germanium was observed during the reaction of the cobalt with the silicon–germanium alloy. The nature of the Ge segregation was studied by transmission electron microscopy, energy dispersive spectroscopy, and x-ray diffraction. In the case of cobalt films deposited onto strained silicon–germanium films, the Ge segregation was discovered to be in the form of Ge-enriched Si1−xGex regions found at the surface of the film su

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23

Usler, Adrian L., Henrik J. Heelweg, Roger A. De Souza та Annalena R. Genreith-Schriever. "Point-Defect Segregation and Space-Charge Potentials at the Σ5(310)[001] Grain Boundary in Ceria". Solids 5, № 3 (2024): 404–21. http://dx.doi.org/10.3390/solids5030027.

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The atomistic structure and point-defect thermodynamics of the model Σ5(310)[001] grain boundary in CeO2 were explored with atomistic simulations. An interface with a double-diamond-shaped structural repeat unit was found to have the lowest energy. Segregation energies were calculated for oxygen vacancies, electron polarons, gadolinium and scandium acceptor cations, and tantalum donor cations. These energies deviate strongly from their bulk values over the same length scale, thus indicating a structural grain-boundary width of approximately 1.5 nm. However, an analysis revealed no unambiguous

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24

Borkovska, L. V., R. Beyer, M. Hoffmann, et al. "Role of Cation Vacancy-Related Defects in Self-Assembling of CdSe Quantum Dots." Defect and Diffusion Forum 230-232 (November 2004): 55–66. http://dx.doi.org/10.4028/www.scientific.net/ddf.230-232.55.

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In this chapter we present the results of the photoluminescent and optical investigations of the influence of cation vacancy-related defects on CdSe/ZnSe quantum dot organization. Selfassembling growth was achieved under molecular beam epitaxy with subsequent annealing step. Number of cation vacancies was controlled by the intensity of the emission band connected with complex that includes cation vacancy and shallow donor. For the first time it is shown that increase of number of cation vacancy related defects results in the reduction of potential fluctuations in the QD layer. In this case a r

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25

Hartmann, Cintia, Grégory Geneste, Karthikeyan Saravanabavan, and Jérôme Laurencin. "Investigation of the Reaction Mechanisms in La_1-XSr_xCo_1-YFe_yO₃ Electrode by DFT Calculations." ECS Meeting Abstracts MA2023-01, no. 54 (2023): 189. http://dx.doi.org/10.1149/ma2023-0154189mtgabs.

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Solid Oxide Cells (SOCs) are electrochemical devices working at high temperatures for a clean hydrogen and electricity production in electrolysis and fuel cell modes, respectively. This technology has attracted a growing attention thanks to its high efficiency without the use of expensive catalysts. Although SOCs could play a key role in the energy transition, its commercialization at large scale is still limited due to performance and degradation issues. The state of the art oxygen electrode, La1-xSrxCo1-yFeyO3 (LSCF) exhibits a high electrochemical activity combined with a good mixed ionic a

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26

Creuze, Jérome, F. Berthier, Robert Tétot, and B. Legrand. "Vacancy Segregation at Surface Grain Boundaries and their Intersection: an Atomistic Study." Defect and Diffusion Forum 194-199 (April 2001): 1217–22. http://dx.doi.org/10.4028/www.scientific.net/ddf.194-199.1217.

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27

Zimmermann, Janina, Mike W. Finnis, and Lucio Colombi Ciacchi. "Vacancy segregation in the initial oxidation stages of the TiN(100) surface." Journal of Chemical Physics 130, no. 13 (2009): 134714. http://dx.doi.org/10.1063/1.3105992.

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28

Divinski, Sergiy V. "Systematics of Grain Boundary Diffusion and Solute Segregation in Copper Poly- and Bicrystals." Defect and Diffusion Forum 273-276 (February 2008): 168–75. http://dx.doi.org/10.4028/www.scientific.net/ddf.273-276.168.

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Recent results on radiotracer grain boundary diffusion of different solutes in the same high-purity polycrystalline copper are reviewed. The measurements were performed in extended temperature intervals satisfying Harrison’s B and C regime conditions at higher and lower temperatures, respectively. In the B regime, the triple product P = sδDgb was determined, while the grain boundary diffusivity Dgb was directly measured in the C regime (s is the segregation factor and δ the grain boundary width). Consequently, the segregation of different solutes in the copper matrix was determined for the tru

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29

Seymour, Ieuan David, and Ainara Aguadero. "Suppressing void formation in all-solid-state batteries: the role of interfacial adhesion on alkali metal vacancy transport." Journal of Materials Chemistry A 9, no. 35 (2021): 19901–13. http://dx.doi.org/10.1039/d1ta03254b.

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30

Wang, Tianjiao, Te Zhu, Dandan Wang, et al. "Effect of Vacancy Behavior on Precipitate Formation in a Reduced-Activation V−Cr−Mn Medium-Entropy Alloy." Materials 16, no. 1 (2022): 153. http://dx.doi.org/10.3390/ma16010153.

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In this work, we studied the evolution of vacancy-like defects and the formation of brittle precipitates in a reduced-activation V−Cr−Mn medium-entropy alloy. The evolution of local electronic circumstances around Cr and Mn enrichments, the vacancy defects, and the CrMn3 precipitates were characterized by using scanning electron microscopy with energy-dispersive spectroscopy, X-ray diffraction, and positron annihilation spectroscopy. The microstructure measurements showed that the Mn and Cr enrichments in the as-cast sample significantly evolved with temperature, i.e., from 400 °C, the Cr/Mn-s

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31

Aleshin, A. N., K. Y. Kharitonova, N. V. Zenchenko, and O. A. Ruban. "Mechanisms of Formation of Current-Conducting Channels in Bipolar Memristors of Various Designs." Nano- i Mikrosistemnaya Tehnika 25, no. 5 (2023): 241–45. http://dx.doi.org/10.17587/nmst.25.241-245.

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The paper shows and describes various mechanisms for the formation of a conductive channel in bipolar memristors of the vacancy and ion types: in the first case, due to the nucleation and growth of conductive filaments, and in the second, due to segregation processes with the formation of spatial associations of ions from the active electrode material. The volt-ampere characteristics for memristors of both types are given and a comparison is made of the design features of these memristors

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32

Wang, Linfeng, Yongpeng Zhao, Yankun Dou, et al. "Atomistic Study on Defect–Grain Boundary Interactions in TiVTa Concentrated Solid–Solution Alloys." Crystals 14, no. 2 (2024): 166. http://dx.doi.org/10.3390/cryst14020166.

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The elemental segregation behaviors and interactions between point defects and symmetrical tilt grain boundaries (GBs) in TiVTa concentrated solid–solution alloys (CSAs) have been studied through hybrid Monte Carlo/molecular dynamics (MC/MD) simulations. A pure V model, a random TiVTa CSA with randomly distributed elements, and an equilibrated TiVTa CSA with Ti segregation were constructed to investigate the influence of chemical disorder and local elemental segregation on defect–GB interactions. For defect–GB interactions, GBs interact more strongly with interstitials than with vacancies. Com

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33

Xiao, W., C. S. Liu, Z. X. Tian, and W. T. Geng. "Effect of applied stress on vacancy segregation near the grain boundary in nickel." Journal of Applied Physics 104, no. 5 (2008): 053519. http://dx.doi.org/10.1063/1.2975939.

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34

Browning, N. D., J. P. Buban, Y. Ito, R. F. Klie, and Y. Lei. "Atomic Scale Analysis of Oxygen Vacancy Segregation At Grain Boundaries in Ceramic Oxides." Microscopy and Microanalysis 7, S2 (2001): 308–9. http://dx.doi.org/10.1017/s1431927600027616.

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The properties of ceramic oxides being developed for such varied applications as fuel cells, ionic transporting membranes, high-Tc superconductors, ferroelectrics and varistors are dominated by the presence of grain boundaries. Key to controlling the electronic properties of the grain boundaries in these materials is a fundamental understanding of the complex relationship between structure, composition and local electronic structure. The ability to characterize and directly correlate these parameters on the atomic scale is afforded by the combination of Z-contrast imaging and electron energy l

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35

Duan, Guohua, Xiangyan Li, Yichun Xu, et al. "Clustering and segregation of small vacancy clusters near tungsten (0 0 1) surface." Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 414 (January 2018): 29–37. http://dx.doi.org/10.1016/j.nimb.2017.10.007.

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36

Yoshiya, Masato, and Takashi Oyama. "Impurity and vacancy segregation at symmetric tilt grain boundaries in Y2O3-doped ZrO2." Journal of Materials Science 46, no. 12 (2011): 4176–90. http://dx.doi.org/10.1007/s10853-011-5352-8.

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37

Koizumi, Yuichiro, Samuel M. Allen, Masayuki Ouchi, Yoritoshi Minamino, and Akihiko Chiba. "Phase-Field Simulation of D0₃-Type Antiphase Boundary Migration in Fe₃Al with Vacancy and Solute Segregation." Solid State Phenomena 172-174 (June 2011): 1313–19. http://dx.doi.org/10.4028/www.scientific.net/ssp.172-174.1313.

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Segregation of solute atoms and vacancies to migrating D03–type antiphase boundaries (APBs) in Fe3Al of the stoichirometric and an Al-rich compositions has been investigated in detail by a phase-field method developed in the previous study [Koizumi et al. Acta Mater 2009;57:3039] focusing on the quantitative relationship among the segregation, APB energy, driving-force, drag-force and APB mobility. It has been revealed that the drag-force by solute segregation depends considerably on the alloy composition and is responsible for the significant composition dependence of the migration kinetics o

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38

Soisson, Frédéric, та Chu Chun Fu. "Atomistic Simulations of Copper Precipitation and Radiation Induced Segregation in α-Iron". Solid State Phenomena 139 (квітень 2008): 107–12. http://dx.doi.org/10.4028/www.scientific.net/ssp.139.107.

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We present Monte Carlo simulations of the first stages of the coherent precipitation of Cu in α-Fe during thermal ageing and under irradiation. The simulations are based on a diffusion model by vacancy and self-interstitial jumps, the parameters of which are fitted on ab initio calculations. The simulations of precipitation kinetics during thermal ageing are compared with experimental ones. They reveal that precipitates containing up to several tens of atoms can be much more mobile than individual copper atoms, due to the trapping of vacancies in Cu. Monte Carlo simulations are also used to an

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39

Ebihara, Ken-ichi, та Tomoaki Suzudo. "Molecular Dynamics Study of Phosphorus Migration in Σ3(111) and Σ5(0-13) Grain Boundaries of α-Iron". Metals 12, № 4 (2022): 662. http://dx.doi.org/10.3390/met12040662.

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Phosphorus atoms in steels accumulate at grain boundaries via thermal and irradiation effects and induce grain boundary embrittlement, which is experimentally confirmed by an increase in the ductile-brittle transition temperature. Quantitative prediction of phosphorus segregation at grain boundaries under various temperature and irradiation conditions is essential for preventing embrittlement. To develop a model of grain boundary phosphorus segregation in α-iron, we studied the migration of a phosphorus atom in two types of symmetrical tilt grain boundaries (Σ3[1-10](111) and Σ5[100](0-13) gra

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40

Flanagan, Ted B., R. Balasubramaniam, and R. Kirchheim. "Exploring Lattice Defects in Palladium and Its Alloys Using Dissolved Hydrogen." Platinum Metals Review 45, no. 3 (2001): 114–21. http://dx.doi.org/10.1595/003214001x453114121.

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The first part of this paper describes a combination of physical metallurgical techniques and hydrogen (H2) solubilities employed to help in the characterisation of defects in palladium and its alloys. Cold working or hydride formation and decomposition introduce large dislocation densities into palladium and palladium alloys. These can be examined by transmission electron microscopy and correlated with hydrogen (H) segregation to the stress fields of the dislocations determined from H2 solubilities. H atoms are strongly trapped by vacancies in the palladium lattice and evidence for vacancy tr

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41

Hu, Shenyang, Yulan Li, Shunli Shang, Zi-Kui Liu, Douglas Burkes, and David J. Senor. "Microstructure-dependent rate theory model of defect segregation and phase stability in irradiated polycrystalline LiAlO₂." Modelling and Simulation in Materials Science and Engineering 30, no. 2 (2021): 025005. http://dx.doi.org/10.1088/1361-651x/ac4001.

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Abstract Gamma lithium aluminate (LiAlO2) is a breeder material for tritium and is one of key components in a tritium-producing burnable absorber rod (TPBAR). Dissolution and precipitation of second phases such as LiAl5O8 and voids are observed in irradiated LiAlO2. Such microstructure changes cause the degradation of thermomechanical properties of LiAlO2 and affect tritium retention and release kinetics, and hence, the TPBAR performance. In this work, a microstructure-dependent model of radiation-induced segregation (RIS) has been developed for investigating the accumulation of species and ph

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42

Evans, Prescott E., Hae-Kyung Jeong, and Peter A. Dowben. "Sulfur Segregation and Surface Site Vacancy Compensation During Methanol to Methoxy Reactions on MoS2." MRS Advances 4, no. 15 (2018): 873–78. http://dx.doi.org/10.1557/adv.2018.634.

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ABSTRACTSulfur loss from the surface of MoS2(0001) is observed following the adsorption of methanol on MoS2 at 86 K and subsequent annealing of MoS2 near 300 K. This sulfur loss, at the MoS2 surface, leads to suppression of inverse photoemission features characteristic of the unoccupied states associated with MoS2. This sulfur loss is counteracted by further annealing to 350 K, as is evident in the temperature dependent sulfur to molybdenum integrated X-ray photoemission intensity ratios near 300 to 350 K. Upon further annealing to 350 K, inverse photoemission additionally indicates a reestabl

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43

Otani, Ryuken, Shin Kiyohara, Kiyou Shibata, and Teruyasu Mizoguchi. "Prediction of interface and vacancy segregation energies at silver interfaces without determining interface structures." Applied Physics Express 13, no. 6 (2020): 065504. http://dx.doi.org/10.35848/1882-0786/ab8b6c.

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Wróbel, J. S., D. Nguyen-Manh, K. J. Kurzydłowski, and S. L. Dudarev. "A first-principles model for anomalous segregation in dilute ternary tungsten-rhenium-vacancy alloys." Journal of Physics: Condensed Matter 29, no. 14 (2017): 145403. http://dx.doi.org/10.1088/1361-648x/aa5f37.

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Bhatia, M. A., and K. N. Solanki. "Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials." Journal of Applied Physics 114, no. 24 (2013): 244309. http://dx.doi.org/10.1063/1.4858401.

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Itoh, Yuta, Hirotaka Watanabe, Yuto Ando, et al. "Effect of beam current on defect formation by high-temperature implantation of Mg ions into GaN." Applied Physics Express 15, no. 2 (2022): 021003. http://dx.doi.org/10.35848/1882-0786/ac481b.

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Abstract We evaluated the beam current dependence of defect formation during Mg ion implantation into GaN at a high temperature of 1100 °C with two beam currents. Photoluminescence spectra suggest that low-beam-current implantation reduced the vacancy concentration and activated Mg to a greater extent. Moreover, scanning transmission electron microscopy analysis showed that low-beam-current implantation reduced the density of Mg segregation defects with inactive Mg and increased the density of intrinsic dislocation loops, suggesting decreases in the densities of Ga and N vacancies. The formati

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Symington, A. R., M. Molinari, N. A. Brincat, N. R. Williams, and S. C. Parker. "Defect segregation facilitates oxygen transport at fluorite UO 2 grain boundaries." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377, no. 2152 (2019): 20190026. http://dx.doi.org/10.1098/rsta.2019.0026.

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An important challenge for modelling transport in materials for energy applications is that in most applications they are polycrystalline, and hence it is critical to understand the properties in the presence of grain boundaries. Moreover, most grain boundaries are not pristine stoichiometric interfaces and hence dopants are likely to play a significant role. In this paper, we describe our recent work on using atomistic molecular dynamics simulations to model the effect of doped grain boundaries on oxygen transport of fluorite structured UO 2 . UO 2 , much like other fluorite grain boundaries,

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GESARI, S. B., M. E. PRONSATO, and A. JUAN. "GRAIN BOUNDARY SEGREGATION OF HYDROGEN IN BCC IRON: ELECTRONIC STRUCTURE." Surface Review and Letters 09, no. 03n04 (2002): 1437–42. http://dx.doi.org/10.1142/s0218625x02003998.

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The electronic properties of H impurity in an Fe Σ = 5, 53.1° [100] (012) symmetrical tilt grain boundary (GB) were studied using qualitative electronic structure calculations in the framework of the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. A large cluster containing 197 Fe atoms was used to simulate the local environment of the boundary. The most stable positions for one H atom and two H atoms at the GB core were determined. The total energy of the cluster decreases when the H atoms are at that location, making it a possible site for H accumulation. T

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Kobayashi, Keita, Kazuhiro Kumagai, Yukie Yasokawa, Atsushi Yabuuchi, and Kenji Ito. "Structural evolution during sintering of additively manufactured stainless-steel objects through electron microscopy and positron annihilation lifetime measurements." Journal of Physics: Conference Series 3029, no. 1 (2025): 012020. https://doi.org/10.1088/1742-6596/3029/1/012020.

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Abstract The mechanical properties of materials produced via Binder Jetting (BJ) strongly depend on their microscopic structures, which are influenced by processing conditions. This study examines the microscopic structural changes in austenitic low-carbon stainless steel during sintering, employing transmission electron microscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and the positron annihilation lifetime technique. Samples were annealed at temperatures ranging from 400 °C to 1375 °C under controlled conditions. Observations reveal particle sintering, vacancy c

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Zhu, Xiaodong, Kaiming Cheng, Jin Wang, et al. "Effect of Inherent Mg/Ti Interface Structure on Element Segregation and Bonding Behavior: An Ab Initio Study." Materials 18, no. 2 (2025): 409. https://doi.org/10.3390/ma18020409.

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To provide insight into the interface structure in Ti particle-reinforced Mg matrix composites, this study investigates the inherent Mg/Ti interface structure formed during the solidification of supercooled Mg melt on a (0001)Ti substrate using ab initio molecular dynamics (AIMD) simulations and density function theory (DFT) calculation. The resulting interface exhibits an orientation relationship of 0001Mg//0001Ti with a lattice mismatch of approximately 8%. Detailed characterizations reveal the occurrences of 0001Mg plane rotation and vacancy formation to overcome the lattice mismatch at the

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