505 Ni結晶中の転位まわりの原子拡散過程の分子動力学解析(OS-3 内部構造変化,研究発表講演)

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Interactions between dislocations and hydrogen (H) atoms are related with two important aspects of mechanical properties. One is acceleration of hydrogen diffusion in the stress field caused by dislocations and another is improvement of dislocation mobility due to hydrogen trapping. Atomistic simulation can be used to analyze both hydrogen diffusion and dislocation motion. The aim of this study is elucidation of the coupling mechanisms of hydrogen diffusions and dislocation movement, i.e., such as the anisotropy in the path of diffusion due to lattice defects (vacancies, surfaces and dislocations). The EAM potential described the interaction of nickel(Ni) and H is adopted to conduct an molecular dynamics simulation. In this paper, the adsorption energy for H on Ni (001) surface of Ni is evaluated to obtain the fundamental knowledge.
2005-03-18