First‐Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li‐Mg‐N‐H System
Alireza AkbarzadehDepartment of Materials Science and Engineering, University of California, Los Angeles, P.O. Box 951595, Los Angeles, CA 90095-1595 (USA)Vidvuds OzoliņšDepartment of Materials Science and Engineering, University of California, Los Angeles, P.O. Box 951595, Los Angeles, CA 90095-1595 (USA)Chris WolvertonDepartment of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (USA)
2007en
ABI
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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.
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