Computer Simulation of Hydrogen Storage Materials

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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.

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Journal: TechConnect Briefs
Volume: Technical Proceedings of the 2008 Clean Technology Conference and Trade Show
Published: June 1, 2008
Pages: 294 - 297
Industry sector: Energy & Sustainability
Topic: Fuel cells & Hydrogen
ISBN: 1-4200-8502-0