First principles modelling of magnesium titanium hydrides

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Er, Süleyman and Setten van, Michiel J. and Wijs de, Gilles A. and Brocks, Geert (2010) First principles modelling of magnesium titanium hydrides. Journal of physics: Condensed matter, 22 (7). 074208. ISSN 0953-8984

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Abstract:Mixing Mg with Ti leads to a hydride Mg(x)Ti(1-x)H2 with markedly improved (de)hydrogenation properties for x < 0.8, as compared to MgH2. Optically, thin films of Mg(x)Ti(1-x)H2 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)H2, 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)H2 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)H2.
Item Type:Article
Copyright:© 2010 Institute of Physics
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Science and Technology (TNW)
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Link to this item:http://purl.utwente.nl/publications/68605
Official URL:http://dx.doi.org/10.1088/0953-8984/22/7/074208
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