日本金属学会誌

J. Japan Inst. Metals, Vol. 58, No. 5 (1994),
pp. 483-487

Prediction of the Type of Defect Structures in Binary Off-stoichiometric IntermetallicCompounds by Pseudo-Ground State Analysis

Hideki Hosoda1, Tetsumori Shinoda2,Tomoo Suzuki3 and Yoshinao Mishima4

1Department of Metallurgical Engineering, Tokyo Institute of Technology, Tokyo
2Hitachi Research Laboratory, Hitachi Ltd., Hitachi

3Department of Metallurgical Engineering, Hokkaido University, Sapporo

4Precision and Intelligence Laboratry, Tokyo Institute of Technology, Yokohama

Abstract:

A method for predicting the type of defect structures in a binary intermetallic compound is proposed based on the comparison of internal energies 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. This simple method can be applied to Kurnakov and Daltnide type compounds as well as of Berthollide type. The predicted results are in good agreement with the experimental data in literatures.


(Received November 30, 1993)

Keywords:

defect structure, intermetallic compound, internal energy, Kurnakov type, Daltnide type, Berthollide type, off-stoichiometry

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