Abstract
The approach to phase diagram calculations has changed drastically within the last few years. Previously, mean-field models (regular solution, Bragg-Williams, concentration waves) were used almost exclusively. These models rely on two very poor approximations: supe5rposition of 'point' probabilities for pair probabilities and an ideal solution model for the configurational entropy. Today, effective cluster interactions can be calculated from first-principles electronic structure methods: the superposition approximation is avoided, and cluster formulations for the entropy are available. As will be shown by recently computed examples, such cluster methods predict first-priciples phase diagrams that are often in excellent agreement with those determined empirically.
Original language | English (US) |
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Pages (from-to) | 344-348 |
Number of pages | 5 |
Journal | Journal of Phase Equilibria |
Volume | 13 |
Issue number | 4 |
DOIs | |
State | Published - Aug 1992 |
ASJC Scopus subject areas
- General Materials Science
- Physical and Theoretical Chemistry
- Metals and Alloys