S115023 鉄表面における水素挙動の分子シミュレーション([S11502]トライボロジーの基礎と応用(2))

抄録

In recent years, it has been expected to development of technologies using hydrogen as a countermeasure for resource depletion and global environmental issues. Hydrogen atoms are so small that they absorb or penetrate in metal materials and decrease the strength of that. This is called hydrogen embrittlement. In order to use hydrogen safety, it is required to clarify the mechanism of hydrogen behavior in a hydrogen atmosphere. In this study, it was calculated by using the molecular dynamics simulation the behavior of hydrogen atom on iron surface and the bonding states of hydrogen atoms in the vicinity of iron surface. As results, hydrogen molecules are dissociated near the surface of iron. It is found that hydrogen does not desorb easily at an iron surface. Hydrogen atoms absorbed on an iron surface tend to gather around defect on a surface.