The Miscibility of Copper Halides Using a Three-Body Potential. I. CuCl_xBr_1−x Crystal

W. Sekkal Computational Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000, Algeria

A. Laref Computational Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000, Algeria

A. Zaoui L. P. L. I. 08 Rue Marconi, Technopôle 2000, 57078-Metz, Cedex 3, France

H. Aourag Computational Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000, Algeria

M. Certier L. P. L. I. 08 Rue Marconi, Technopôle 2000, 57078-Metz, Cedex 3, France

Abstract

Mixed CuCl_xBr_1−x crystals are studied using a Tersoff potential. Structural and elastic properties of the solid solution are calculated and are in good agreement with experiments. Various thermodynamic quantities including thermal expansion coefficient, heat capacity, and Grüneisen coefficient are also predicted.

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The Miscibility of Copper Halides Using a Three-Body Potential. I. CuClxBr1−x Crystal

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The Miscibility of Copper Halides Using a Three-Body Potential. I. CuCl_xBr_1−x Crystal