1812 Ni結晶中の転位まわりの水素拡散過程の分子動力学解析(J06-2 マイクロ・ナノ構造と特性評価,J06 計算マイクロ・ナノメカニクス)

概要

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Hydrogen atom diffuses easily in crystalline metals, since its atomic radius as well as mass is small. One of the most promising utilization of this property is metallic hydride for energy storage. On the other hand, most notorious effect caused by hydrogen for fracture is well known as hydrogen embrittlement. The phenomena is well known, but the mechanism has not been clarified well from atomistic viewpoints. In this paper, the hydrogen diffusion in nickel crystal is studied by using molecular dynamics simulation using the EAM potential. We discuss the anisotropy of diffusion property affected by dislocation. According to the results the diffusion coefficient parallel to the dislocation line is larger than that on transverse plane, while the diffusion property is isotropic in the perfect crystal.
2005-09-18