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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Atomistic simulation of hydrogen dynamics near dislocations in vanadium hydrides
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Atomistic simulation of hydrogen dynamics near dislocations in vanadium hydrides

机译：氢化钒中位错附近氢动力学的原子模拟

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摘要

Kinetics of interstitial hydrogen atoms near dislocation cores were analyzed by atomistic simulation. Classical molecular dynamics method was applied to model structures of edge and screw dislocations in alpha-phase vanadium hydride. Simulation showed that hydrogen atoms aggregate near dislocation cores. The spatial distribution of hydrogen has a planner shape at edge dislocation due to dislocation partialization, and a cylindrical shape at screw dislocation. Simulated self-diffusion coefficients of hydrogen atoms in dislocation models were a half- to one-order lower than that of dislocation-free model. Arrhenius plot of self-diffusivity showed slightly different activation energies for edge and screw dislocations. Directional dependency of hydrogen diffusion near dislocation showed high and low diffusivity along edge and screw dislocation lines, respectively, hence so called 'pipe diffusion' possibly occur at edge dislocation but does not at screw dislocation. (C) 2015 Elsevier B.V. All rights reserved.
机译：通过原子模拟分析了位错核附近的间隙氢原子的动力学。将经典的分子动力学方法应用于α相氢化钒中边缘和螺旋位错的结构模型。模拟表明氢原子聚集在位错核附近。氢的空间分布由于位错局部化而在边缘位错处具有平面形状，而在螺钉位错处具有圆柱形状。位错模型中模拟的氢原子自扩散系数比无位错模型低半到一阶。阿雷尼乌斯的自扩散曲线显示出边缘和螺钉位错的活化能略有不同。氢在位错附近的扩散的方向依赖性分别沿边缘和螺旋位错线显示出高扩散率和低扩散率，因此所谓的“管道扩散”可能在边缘位错处发生而在螺旋位错处不发生。 （C）2015 Elsevier B.V.保留所有权利。

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