Monte Carlo and lattice-dynamics studies of the thermal and elastic properties of a rigid-ion model of sodium chloride
- 15 November 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 38 (15) , 10820-10829
- https://doi.org/10.1103/physrevb.38.10820
Abstract
We have calculated the thermodynamic properties and elastic constants of a rigid-ion model of sodium chloride, at zero pressure, using a combination of Monte Carlo simulations at high temperatures (300–1050 K) and anharmonic perturbation theory at low temperatures. While the results were intended as a benchmark for the simple model we have used, the agreement with experiment is remarkably good.Keywords
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