Calculation of elastic constants of embedded-atom-model potentials in the NVT ensemble

Menahem Krief*, Yinon Ashkenazy

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

A method for the calculation of elastic constants in the NVT ensamble using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential is studied in detail. It is shown that, in such NVT MD simulations, the evaluation of elastic constants is robust and accurate because it gives the elastic tensor in a single simulation which converges using a small number of time steps and particles. These results highlight the applicability of this method in (i) the calculation of local elastic constants of nonhomogeneous crystalline materials and (ii) the calibration of interatomic potentials, as a fast and accurate alternative to the common method of explicit deformation, which requires a set of consistent simulations at different conditions. The method is demonstrated for the calculation of the elastic constants of copper in the temperature range of 0-1000 K, and results agree with the target values used for the potential calibration. The various contributions to the values of the elastic constants, namely, the Born, stress fluctuation, and ideal gas terms, are studied as a function of temperature.

Original languageAmerican English
Article number063307
JournalPhysical Review E
Volume103
Issue number6
DOIs
StatePublished - Jun 2021

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© 2021 American Physical Society.

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