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Effect of the Vibrational Modes on the Ag-Cu Phase Diagram |
| DUAN Su-Qing1;ZHAO Xian-Geng1;LIU Shao-Jun2;MA Ben-Kun2 |
| 1Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing I00088
2Department of Physics, Beijing Normal University, Beijing 100875 |
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| Cite this article: |
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DUAN Su-Qing, ZHAO Xian-Geng, LIU Shao-Jun et al 2000 Chin. Phys. Lett. 17 522-524 |
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Abstract We calculated the vibrational free energies of the selected ordered compounds in the Ag-Cu system by using two kinds of methods: (1) calculating the phonon dispersion and density of states and the consequently vibrational free energies by using the method of ab initio inverted interatomic potentials and dynamic matrix; (2) the vibrational free energies determined by a Debye-Griineisen approximation. The Ag-Cu phase diagram is calculated by the cluster variation method. The results show that the solubility at Ag-rich end of the calculated phase diagram considering vibrational modes by using the first method is in better agreement with the experimental.
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| Keywords:
65.50.+m
61.50.Lt
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Published: 01 July 2000
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