Structural Stability of Hydrogen Storage Materials
Clean Technology 2008

Structural Stability of Hydrogen Storage Materials

M. Katagiri, H. Onodera, H. Ogawa
National Institute for Materials Science, JP

Keywords:
hydrogen, metal, diffusion, molecular dynamics, computer simulation

Abstract:
Elastic instability by hydrogenation and hydrogen diffusion are studied by molecular dynamics method. The bulk modulus instability causes the anorphization by hydrogenation. The atomic relaxation reduces the pressure fluctuation terms i n the elastic constant, and it leads to the bulk modulus instability. The hydrogen diffusion in metals is also studied. The phase transition of the diffusion is discussed.