An ab initio study of the structural, electronic, and thermodynamic properties of Ti6Si2B and Ti6Ge2B with Fe2P -type structure - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Solid State Communications Année : 2011

An ab initio study of the structural, electronic, and thermodynamic properties of Ti6Si2B and Ti6Ge2B with Fe2P -type structure

Résumé

The crystal and electronic structures, and the thermodynamic properties of Ti6Si2B and Ti6Ge2B ternary compounds with Fe2P-type structure have been investigated by means of first-principles calculations. The calculated structural parameters are found to be in very good agreement with experimental data. The enthalpies of formation at of Ti6Si2B and Ti6Ge2B are −62.5 and −59.9 kJ/mol of atoms, respectively. The total electronic densities of states have been computed.

Domaines

Matériaux

Dates et versions

hal-00756788 , version 1 (23-11-2012)

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Citer

Catherine Colinet, Jean-Claude Tedenac. An ab initio study of the structural, electronic, and thermodynamic properties of Ti6Si2B and Ti6Ge2B with Fe2P -type structure. Solid State Communications, 2011, 14-15, pp.1018-1021. ⟨10.1016/j.ssc.2011.04.021⟩. ⟨hal-00756788⟩
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