Molecular dynamics calculation of elastic constants for a crystalline system in equilibrium
- 15 July 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 32 (2), 733-735
- https://doi.org/10.1103/physrevb.32.733
Abstract
We have performed molecular dynamics calculations for a crystalline system in equilibrium to show that by using a fluctuation formula involving the internal stress tensor it is possible to calculate the elastic constants at the ambient temperature with ease and accuracy. The method also allows one to calculate the elastic constants when the system is subjected to an arbitrary external stress.Keywords
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