Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2




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Поиск по журналу

Химия в интересах устойчивого развития

2007 год, номер 2

Calculation of BCC phase diagram using the cluster-site approximation and first principle calculations

S. Bourki and M. Zereg
Theoretical Physics Laboratory, Department of Physics,
Faculty of Science University of Batna, Batna 05000 (Algeria)
E-mail: bourki-sabrina@univ-batna.dz
Страницы: 133-138


A combination of First Principle Calculations (FPC) and statistical thermodynamics, i.e., the Cluster-Site Approximation (CSA), is applied to describe the bcc-based Fe-Al phase diagram. The formation energies of ordered compounds are calculated using Full-Potential Linearised Augmented Plane Wave (FP-LAPW) results, and the entropy term is evaluated using the so-called modified Cluster Variation Method (CVM). The CSA model has been used to model the bcc bases in the Fe-Al system. The results obtained from this combination are compared with those obtained from the irregular tetrahedron approximation of the CVM, with the same FP-LAPW total energies.