Accurate information of energetics is essential to map out the temperature versus composition phase diagram of a binary substitutional A 1-x B x alloy. Since it is computationally prohibitive to calculate the total energies of all 2 N configurations obtained by occupying N sites by A and B atoms, we map instead the ab initio calculated total energies of only O(10) simple structures (with
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Lu et al. (1995) studied this question.
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