Publication details
Phase diagram calculations in the Co-Mo and Fe-Mo systems using first-principles results for the sigma phase
| Authors | |
|---|---|
| Year of publication | 2005 |
| Type | Article in Periodical |
| Magazine / Source | CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY |
| MU Faculty or unit | |
| Citation | |
| Field | Thermodynamics |
| Keywords | Ab initio calculation; sigma phase; phase diagram |
| Description | Calculation of phase diagram of Co-Mo and Fe-Mo systems by means of combination of ab initio electronic structure calculations and CALPHAD approach. Ab initio calculations of total energy differences between the sigma phase and standard element reference (SER) structures for pure constitutents are accomplished by means of full potential linearized augmented plane wave (FLAPW) method in the generalized gradient approximation (GGA). |
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