Communication

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

  1. A. R. Akbarzadeh1,
  2. V. Ozoliņš1,
  3. C. Wolverton2

Article first published online: 21 SEP 2007

DOI: 10.1002/adma.200700843

Issue

Advanced Materials

Advanced Materials

Special Issue: Special Section on Bionanotechnology

Volume 19, Issue 20, pages 3233–3239, October, 2007

Additional Information

How to Cite

R. Akbarzadeh, A., Ozoliņš, V. and Wolverton, C. (2007), First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System. Advanced Materials, 19: 3233–3239. doi: 10.1002/adma.200700843

Author Information

  1. 1

    Department of Materials Science and Engineering, University of California, Los Angeles, P.O. Box 951595, Los Angeles, CA 90095-1595 (USA)

  2. 2

    Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (USA)

  1. †

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

Publication History

  1. Issue published online: 17 OCT 2007
  2. Article first published online: 21 SEP 2007
  3. Manuscript Revised: 23 JUL 2007
  4. Manuscript Received: 7 APR 2007

Funded by

  • US DOE. Grant Numbers: DE-FG02-05ER46253, DE-FC36-04GO14013

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Keywords:

  • Fuel cells;
  • Hydrogen storage;
  • Phase transitions

Graphical Abstract

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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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