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Crystals 2015, 5(4), 562-582; doi:10.3390/cryst5040562

Enthalpies of Formation of Transition Metal Diborides: A First Principles Study

1
Science et Ingénierie des Matériaux et Procédés, Université de Grenoble Alpes, 38402 Saint Martin d'Hères Cedex, France
2
Institut de Chimie Moléculaire et des Matériaux, UMR-CNRS 5253, Université Montpellier II, Place E. Bataillon, 34095 Montpellier Cedex 5, France
*
Author to whom correspondence should be addressed.
Academic Editor: Duc Nguyen-Manh
Received: 31 August 2015 / Accepted: 9 November 2015 / Published: 19 November 2015
(This article belongs to the Special Issue Intermetallics)
View Full-Text   |   Download PDF [3446 KB, uploaded 19 November 2015]   |  

Abstract

The enthalpies of formation of transition metals diborides in various structures have been obtained from density functional theory (DFT) calculations in order to determine the ground state at T = 0 K and p = 0. The evolution of the enthalpies of formation along the 3D, 4D, and 5D series has been correlated to the considered crystal structures. In the whole, the calculated values of the enthalpies of formation of the diborides in their ground state are in good agreement with the experimental ones when available. The calculated values of the lattice parameters at T = 0 K of the ground state agree well with the experimental values. The total and partial electronic densities of states have been computed. Special features of the transition metal electronic partial density of states have been evidenced and correlated to the local environment of the atoms. View Full-Text
Keywords: DFT calculations; enthalpy of formation; electronic density of states; diborides DFT calculations; enthalpy of formation; electronic density of states; diborides
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Colinet, C.; Tedenac, J.-C. Enthalpies of Formation of Transition Metal Diborides: A First Principles Study. Crystals 2015, 5, 562-582.

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