ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


First principles and phase diagrams calculations in some hydrogen storage materials (Al-Mg-H, La-Ni-H, Na-B-H)

Date: 17.10.2009
Place: University of Wien, Wien, Austria

Mauro Palumbo

A first database for alloys and phases of interest for hydrogen storage has been obtained. There is need for review of data, for new data on selected compositions and compounds and for extending the database to more systems.

Phase diagrams calculations, especially for hydrogen storage systems, can be improved from input using ab initio calculations.

Assessed thermodynamic databases can be used for rationalizing absorption/desorption behaviour, for investigating new reaction paths and for the description of various stages of phase transformations.

Supporting information:

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