Главная – Журналы – Химия в интересах устойчивого развития 2007 номер 2

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.