A scheme that combined first-principles methods, statistical mechanics and a self-consistent procedure was used to evaluate point defect concentrations in intermetallic compounds. The resultant point defect concentrations could be used to predict the order-disorder transformation temperature.

Concentrated Point Defects in, and Order-Disorder Transition Temperature of, Intermetallic Compounds. Q.M.Hu, R.Yang, Y.L.Hao, D.S.Xu, D.Li: Physical Review Letters, 2004, 92[18], 185505 (4pp)