Investigation of structural, electronic and thermodynamic properties of Ni6Si2B and Ni6Ge2B compounds with the Fe2P-type structure

Jean-Claude Tedenac (1) , Catherine Colinet (2)

1 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
2 SIMaP - Science et Ingénierie des Matériaux et Procédés

The crystal and electronic structures, and the thermodynamic properties of Ni6Si2B and Ni6Ge2B with the Fe2P-type structure have been investigated by means of first principles calculations. The enthalpy of formation at T = 0 K of the Ni6Si2B compound is −46.75 kJ/mol of atoms. The calculated structural parameters and internal parameters of the Ni6Si2B compound are in very good agreement with the experimental data. The ternary compound Ni6Ge2B with the Fe2P-type structure is found to be stable in the Ni-Ge-B system with an enthalpy of formation of −30.79 kJ/mol of atoms. The total electronic densities of states have been computed. First principles calculations have also allowed to show that the Co6Si2B and Pd6Si2B ternary compounds with the Fe2P-type structure are not stable.

Mots clés: Ternary alloy systems; E. Ab-initio calculations; E. Phase stability; E. Electronic structure

Domaines: Matériaux

Jean-Claude Tedenac, Catherine Colinet. Investigation of structural, electronic and thermodynamic properties of Ni6Si2B and Ni6Ge2B compounds with the Fe2P-type structure. Intermetallics, 2012, 24, pp.73-78. ⟨10.1016/j.intermet.2012.01.017⟩. ⟨hal-00756298⟩