Enthalpies of formation and electronic densities of states of vanadium bodies

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

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

The structural and electronic properties of vanadium borides have been obtained from DFT calculations. The calculated value of the enthalpy of formation of C32-VB2 compound is in good agreement with the experimental one. The calculated values of the lattice parameters at T = 0 K agree well with the experimental values. The total and partial electronic densities of states have been computed. Special features of the V electronic partial density of states have been evidenced and correlated to the local environment of the atoms and their charge.

Mots clés: DFT calculations; electronic density of states; enthalpy of formation; V-B system

Domaines: Matériaux

Colinet Catherine, Jean-Claude Tedenac. Enthalpies of formation and electronic densities of states of vanadium bodies. Journal of Phase Equilibria and Diffusion, 2014, 35 (2), pp.220. ⟨10.1007/s11669-014-0293-y⟩. ⟨hal-00991390⟩