First-principles modelling of magnesium titanium hydrides

J Phys Condens Matter. 2010 Feb 24;22(7):074208. doi: 10.1088/0953-8984/22/7/074208. Epub 2010 Feb 3.

Abstract

Mixing Mg with Ti leads to a hydride Mg(x)Ti((1 - x))H(2) with markedly improved (de)hydrogenation properties for x ≤ 0.8, as compared to MgH(2). Optically thin films of Mg(x)Ti((1 - x))H(2) have a black appearance, which is remarkable for a hydride material. In this paper we study the structure and stability of Mg(x)Ti((1 - x))H(2), x = 0-1 by first-principles calculations at the level of density functional theory. We give evidence for a fluorite to rutile phase transition at a critical composition x(c) = 0.8-0.9, which correlates with the experimentally observed sharp decrease in (de)hydrogenation rates at this composition. The densities of states of Mg(x)Ti((1 - x))H(2) have a peak at the Fermi level, composed of Ti d states. Disorder in the positions of the Ti atoms easily destroys the metallic plasma, however, which suppresses the optical reflection. Interband transitions result in a featureless optical absorption over a large energy range, causing the black appearance of Mg(x)Ti((1 - x))H(2).

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Hydrogen / chemistry*
  • Magnesium / chemistry*
  • Models, Chemical*
  • Phase Transition
  • Surface Properties
  • Titanium / chemistry*

Substances

  • Hydrogen
  • Titanium
  • Magnesium