First-principles modelling of magnesium titanium hydrides
نویسندگان
چکیده
منابع مشابه
First-principles modelling of magnesium titanium hydrides.
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 dens...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2010
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/22/7/074208