Ab-initio calculations of the elastic and finite-temperature thermodynamic properties of niobium- and magnesium hydrides Academic Article uri icon


  • 2014 Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. Density Functional Theory (DFT) calculations have been used for calculating the elastic and thermodynamic properties of Mg, Nb, and their hydrides. The study is motivated by a previous work that showed constraints arising from Mg/Nb layer interfaces de-stabilized the magnesium hydride and resulted in decomposition temperatures much lower than in the bulk state. The calculated mechanical properties and the difference in the volume expansion of Mg- and Nb-hydrides support the ideas of large, de-stabilizing mechanical stresses arising from significant volume expansion incompatibilities in Mg/Nb multilayers. The stress and corresponding formation of metastable phases result in significant destabilization of MgH2 and provide ultra-low hydrogen desorption temperature in Mg/Nb multilayers.

published proceedings


author list (cited authors)

  • Junkaew, A., Ham, B., Zhang, X., & Arroyave, R.

citation count

  • 9

complete list of authors

  • Junkaew, A||Ham, B||Zhang, X||Arroyave, R

publication date

  • January 2014