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Application of a Simple Semi-empirical Interatomic Potential Model to Phonon Density of States of Fe3Al |
LIU Shao-jun1,2;CAI Jun1;DUAN Su-qing3;MA Ben-kun1 |
1Department of Physics, Beijing Normal University, Beijing 100875
2CCAST (World Laboratory), P. O. Box 8730, Beijing 100080
3Institute of Applied Physics and Computational Mathematics, Beijing 100080
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Cite this article: |
LIU Shao-jun, CAI Jun, DUAN Su-qing et al 1999 Chin. Phys. Lett. 16 914-916 |
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Abstract We proposed a simple analytical interatomic potential model by extending the framework of embedded-atom model to include the non-central three-body potentials. This model can be easily applied to treat transition metals and their alloys based on the very recently developed lattice inversion method. We used the model to calculate the phonon density of states and entropy of Fe3AI, and the results were in agreement with the experimental data.
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Keywords:
61.50.Lt
65.50.+m
63.20.Dj
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Published: 01 December 1999
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