PREDICTION OF THE TYPE OF DEFECT STRUCTUR ES IN BINARY OFF-STOICHIOMETRIC INTERMETALLIC COMPOUNDS BY PSEUDO-GROUND STATE ANALYSIS

A method for predicting the type of defect structures in a binary inte rmetallic compound is proposed based on the comparison of internal ene rgies of a crystalline solid having a certain defect structure at the pseudo-ground state, i.e. at near 0 K. These defects are structurally introduced with deviation from stoichiometry. The internal energy can be estimated by taking only the nearest neighbor atoms into account. T his simple method can be applied to Kurnakov and Daltnide type compoun ds as well as of Berthollide type. The predicted results are in good a greement with the experimental data in literatures.