Computer Simulation of Hydrogen Storage Materials
M. Katagiri, H. Onodera, H. Ogawa
National Institute for Materials Science, JP
molecular dynamics, hydrogen, amorphization, soft ware
We develope a new software to design the hydrogen storage materials. The energetic and dynamical behavior of the materials are studied. As an example, we illustrate the amorphization process of intermetallics by hydrogenation, i.e. hydrogen induced amorphization (HIA). It is found that the elastic instability leads to the amorphization.The amorphization process is animated. It can be seen that the the sublattice of expanded atoms becomes unstable at first and amorphization is caused by the instability. This fact is appricable to design the hydrogen storage materials.
Nanotech 2008 Conference Program Abstract