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

abstract

• 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.

authors

• Arroyave, Raymundo

published proceedings

• INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

publisher

• Elsevier  Publisher

published in

• International Journal of Hydrogen Energy  Journal

keywords

• Mechanical Property
• Orthorhombic Mg Hydride
• Orthorhombic Nb Hydride
• Thermodynamic Property

Digital Object Identifier (DOI)

• 10.1016/j.ijhydene.2014.07.065

start page

• 15530

end page

• 15539

volume

• 39

issue

• 28

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.ijhydene.2014.07.065