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

Crystals

Catherine Colinet²  Jean-Claude Tedenac¹ 

[1] Institut de Chimie Moléculaire et des Matériaux, UMR-CNRS 5253, Université Montpellier II, Place E. Bataillon, 34095 Montpellier Cedex 5, France; E-Mail:;Science et Ingénierie des Matériaux et Procédés, Université de Grenoble Alpes, 38402 Saint Martin d’Hères Cedex, France

关键词: DFT calculations;    enthalpy of formation;    electronic density of states;    diborides;   

DOI  :  10.3390/cryst5040562

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.