Abstract
The Tetrahedron Octahedron Cluster Variation Method (TO-CVM) has been employed to investigate f.c.c. based order-disorder phase diagrams with first (positive) and second nearest neighbor pair interactions. The investigation covers the entire range of α values, the ratio of second to first nearest neghbor pair interactions. Ground state structures are discussed in detail and phase diagrams for seven different α values are presented. Good qualitative (topological features) and reasonable quantitative (transition temperatures) agreement is obtained with available Monte Carlo results, thereby confirm the reliability of the TO-CVM phase diagram calculations. The present study concludes the first global phase diagram investigation of f.c.c.-based Ising model with first and second nearest neighbor pair interactions, and can be regarded as a precursor to more elaborate first principles phase diagram calculations.
Original language | English |
---|---|
Pages (from-to) | 1171-1185 |
Number of pages | 15 |
Journal | Acta Metallurgica |
Volume | 33 |
Issue number | 7 |
DOIs | |
Publication status | Published - 1985 Jul |
ASJC Scopus subject areas
- Engineering(all)