Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods. Issue 17 (22nd November 2017)

• Record Type: Journal Article
• Authors: Clavier, G.; Desbiens, N.; Bourasseau, E.; Lachet, V.; Brusselle-Dupend, N.; Rousseau, B.
• Is Part Of: Molecular simulation. Volume 43:Issue 17(2017)
• Page Start: 1413
• Page End: 1422
• Publication Date: 2017-11-22
• Subjects: Molecular simulation -- argon -- elastic constants -- stress fluctuation methods -- strain fluctuation methods; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2017.1313418
• Languages: English
• ISSNs: 0892-7022

Abstract

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.