Publication details
Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr-Fe system
| Authors | |
|---|---|
| Year of publication | 2002 |
| Type | Article in Periodical |
| Magazine / Source | Computational Materials Science |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | Phase diagram;ab initio; sigma-phase; Fe; Cr; lattice stability |
| Description | Total energy of pure metals in the sigma-phase structure and in the standard element reference (SER) structure were calculated by full-potential linear augmented plane waves (FLAPW) method in the General Gradient Approximation (GGA) at the equilibrium volume of all phases. Relaxation of lattice parameters of sigma-phase and SER structure were performed. The difference of total energy of sigma-phase and of standard element phase for pure constituents was used in a new two-sublattice model of sigma-phase, which was subsequently employed for calculation of phase diagram. Entropy term of Gibbs energy of elements in sigma-phase structure and excess Gibbs energy of mixing of sigma-phase have still to be adjusted to the experimental phase equilibrium data. This procedure was tested on the Fe-Cr system. |
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