Abstract
By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and the Debye-Grüneisen theory within quasi-harmonic approximation, L10-disorder phase equilibria for Fe-Ni system are calculated. The transition temperature, 483 K, determined in the present calculation is lower than that obtained in the previous calculation without thermal vibration effects. The decrease of the transition temperature is ascribed to the enhanced phase stability of a disordered phase due to the thermal softening of a lattice.
Original language | English |
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Pages (from-to) | 244-249 |
Number of pages | 6 |
Journal | Calphad: Computer Coupling of Phase Diagrams and Thermochemistry |
Volume | 33 |
Issue number | 1 |
DOIs | |
Publication status | Published - 2009 Mar 1 |
Keywords
- Cluster Variation Method
- Fe-Ni phase diagram
- Thermal vibration effects
ASJC Scopus subject areas
- Chemistry(all)
- Chemical Engineering(all)
- Computer Science Applications