Monte Carlo Simulation of Alloy Phase Diagrams and Short-Range Order

摘要: As a prototype model for order-disorder phenomena in binary alloys, face-centered cubic lattice is considered,the sites of which can be taken by either A-atoms or B-atoms, assuming pair-wise interactions between nearest (J) and next neighbours (J). The phase diagram constructed from Monte Carlo calculations. Some technical aspects essential the success such calculations are briefly mentioned (use grand-canonical rather than canonical ensemble, how to obtain free energy needed locate first-order transitions, etc.). It shown that topology changes when ratio R = Jnnn/Jnn varied, this behaviour discussed context approximate (mean field, cluster variation method) renormalization group predictions. temperature some Cowley short-range order parameters compared pertinent experiments on Cu-Au system.