Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods

Germain Clavier 1, 2 Nicolas Desbiens 3 Emeric Bourasseau 4 Véronique Lachet 1 Nadège Brusselle-Dupend 1 Bernard Rousseau 2
1 IFPEN - IFP Energies nouvelles
2 LCPO - Laboratoire de Chimie Physique D'Orsay
3 DAM/DIF - DAM Île-de-France
4 CEA Cadarache
Abstract : We compute the elastic stiffness tensor of fcc argon at 60 K and 1 bar using molecular simulation tools. Three different methods are investigated: explicit deformations of the simulation box, strain fluctuations at constant pressure and stress fluctuations at constant volume. Statistical ensemble sampling is done using molecular dynamics and Monte Carlo simulations. We observe a good agreement between the different methods and sampling algorithms excepted with molecular dynamics simulations in the (NpT) ensemble. There, we notice a strong dependence of the computed elastic constants with the barostat parameter, whereas molecular dynamics simulations in the (NVT) ensemble are not affected by the thermostat parameter.
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Journal articles
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https://hal-ifp.archives-ouvertes.fr/hal-01702896
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Submitted on : Wednesday, February 7, 2018 - 11:59:48 AM
Last modification on : Tuesday, February 26, 2019 - 9:40:05 AM

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IFP | CEA | INC-CNRS | UNIV-PARIS-SACLAY | DAM

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Germain Clavier, Nicolas Desbiens, Emeric Bourasseau, Véronique Lachet, Nadège Brusselle-Dupend, et al.. Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods. Molecular Simulation, Taylor & Francis, 2017, 43 (17), pp.1413 - 1422. ⟨10.1080/08927022.2017.1313418⟩. ⟨hal-01702896⟩

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