Interatomic potential, phonon spectrum, and molecular-dynamics simulation up to 1300 K in
- 1 August 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 42 (4) , 2149-2154
- https://doi.org/10.1103/physrevb.42.2149
Abstract
An interatomic potential for based on Coulomb and short-range interactions is proposed. The calculated minimum energy structure, phonon spectrum, and the results of the molecular-dynamics computer simulation up to 1300 K on thermal expansion and the orthorhombic-to-tetragonal phase transition are in fair agreement with reported experiments.
Keywords
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