First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System


  • The authors acknowledge financial support from the US DOE under grants DE-FG02-05ER46253 and DE-FC36-04GO14013.


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Complex solid-state hydrides can store hydrogen at very high volumetric and gravimetric densities. We present a theoretical framework, which automatically determines phase diagrams and thermodynamically favored hydrogen storage reactions in complex multicomponent systems, such as Li-Mg-N-H (see figure). This method can be used to efficiently scan the phase space and pinpoint those compositions, which have the greatest potential for thermodynamically reversible H2 storage.