Based on cluster variation method (CVM) and natural iteration method (NIM), order-disorder phase transition in the intercalation compounds M1/2TiS2 is simulated by computer. The favorable conditions, under which 3a0 ×a0 superstructure is formed, are given, and the results are in good agreement with the experiments and theoretical calculations. The relationship between critical temperature and M-ion-vacancy interaction parameter is linear.
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