Calcul ab initio des enthalpies de formation des composés ZrAl3 et HfAl3

C. Colinet; A. Pasturel

doi:doi:10.1051/jp4:20011002

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Numéro		J. Phys. IV France Volume 11, Numéro PR10, Décembre 2001 Journées d'Étude des Équilibres entre Phases


Page(s)		Pr10-21 - Pr10-25
DOI		https://doi.org/10.1051/jp4:20011002

Journées d'Étude des Équilibres entre Phases

J. Phys. IV France 11 (2001) Pr10-21-Pr10-25
DOI: 10.1051/jp4:20011002

Calcul ab initio des enthalpies de formation des composés ZrAl₃ et HfAl₃

C. Colinet¹ and A. Pasturel²

¹ Laboratoire de Thermodynamique et Physico-Chimie Métallurgiques, CNRS/INPG/UJF, ENSEEG, BP. 75, 38402 Saint-Martin-d'Hères, France
² Laboratoire de Physique et Modélisation des Milieux Condensés, Maison des Magistères, CNRS, BP. 166, 38042 Grenoble cedex 09, France

Abstract
The relative stabilities of L1₂, D0₂₂, and D0₂₃ structures in ZrAl₃ and HfAl₃ compounds are investigated employing the Vienna ab initio simulation package (VASP). In ZrAl₃ and HfAl₃ compounds, the energetic effects related to the tetragonal distortion are important and lead to the stabilization of the D0₂₂ and D0₂₃ structures with respect to the L1₂ structure. The effect of the cell internal displacements of the atoms in the D0₂₃ structure is studied. In the case of the HfAl₃ compound, the D0₂₃ structure appears as the most stable structure after this last stage of relaxations. In the case of ZrAl₃ compound, the D0₂₃ structure is the most stable structure in both distorted and fully relaxed stages of the relaxation. The results are discussed in the framework of an antiphase boundary model.