Ab-initio calculation of enthalpies of formation of intermetallic compounds and enthalpies of mixing of solid solutions |
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Authors: | C. Colinet |
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Affiliation: | Laboratoire de Thermodynamique et Physico-Chimie Métallurgiques, CNRS/INPG/UJF, ENSEEG, B. P. 75, 38402, Saint Martin d'Hères, France |
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Abstract: | A large number of ab-initio calculations of energies of formation of intermetallic compounds have been performed in the last 15 years. The currently used methods are listed. The paper presents a review of the aluminium based compounds which have been studied. Comparisons of calculated and experimental enthalpies of formation are provided for aluminim-3d and-4d transition metal alloys at equiatomic composition. The modelling of the enthalpies of mixing of solid solutions based on a given lattice is described. |
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Keywords: | A. Aluminides, miscellaneous Trialuminides B. Thermodynamic and thermochemical properties E. Ab-initio calculations |
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