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The phase boundary between B2 ordered and disordered phases in the Fe-rich region of the Fe-Si binary system is calculated by Cluster Variation Method (CVM). The configurational entropy is formulated within the tetrahedron approximation of CVM, and the internal energy is derived by Cluster Expansion Method (CEM) operated on a set of total energies calculated by DFT. The Debye Gruneisen model is employed...
A thermodynamic analysis of the Fe-Ti-S ternary system was performed by incorporating first-principles calculations into the calculation of phase diagrams (CALPHAD) method. To evaluate the Gibbs energy, the Debye-Grüneisen model was applied for some sulfides of the Ti-S binary system. In addition, the cluster expansion and cluster variation methods were used for the solid solution phases in the Ti-S...
The phase equilibria, thermodynamic properties and diffusion mobilities of the Fe-Co system were carefully assessed through the CALPHAD methods. As an indispensable tool, the first-principles calculations were carried out to study the magnetic moments and the enthalpies of mixing of the bcc_A2, bcc_B2, fcc_A1 and hcp_A3 phases as well as the point defect types of the bcc_B2 phase. In order to verify...
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