Structural Stability of Hydrogen Storage Materials
M. Katagiri, H. Onodera, H. Ogawa
National Institute for Materials Science, JP
hydrogen, metal, diffusion, molecular dynamics, computer simulation
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.
Nanotech 2008 Conference Program Abstract