Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
Top Cited Papers
- 7 April 2004
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 69 (13), 134103
- https://doi.org/10.1103/physrevb.69.134103
Abstract
Molecular simulations, when they are used to understand properties characterizing the mechanical strength of solid materials, such as stress-strain relation or Born stability criterion, by using elastic constants, are sometimes seriously time consuming. In order to resolve this problem, we propose an efficient simulation approach under constant external stress and temperature, modifying Parrinello-Rahman (PR) method using useful sampling techniques developed recently—massive Nosé-Hoover chain method and hybrid Monte Carlo method. Test calculations on the Ni crystal employing the embedded atom method have shown that our method greatly improved the efficiency in sampling the elastic properties compared with the conventional PR method.Keywords
This publication has 35 references indexed in Scilit:
- Extended methods of molecular dynamic simulations under hydrostatic pressure and/or isostressThe Journal of Chemical Physics, 2003
- Thermal and mechanical properties of some fcc transition metalsPhysical Review B, 1999
- Extended ensemble molecular dynamics method for constant strain rate uniaxial deformation of polymer systemsThe Journal of Chemical Physics, 1997
- Thermal and mechanical properties of Pt-Rh alloysPhilosophical Magazine Letters, 1997
- Temperature variation of the ESR parameters of the self-trapped-electron center inPhysical Review B, 1995
- Crystal instabilities at finite strainPhysical Review Letters, 1993
- Mechanical instability of α-quartz: A molecular dynamics studyPhysical Review Letters, 1991
- Elastic constants and statistical ensembles in molecular dynamicsComputer Physics Reports, 1988
- Strain fluctuations and elastic constantsThe Journal of Chemical Physics, 1982
- Polymorphic transitions in single crystals: A new molecular dynamics methodJournal of Applied Physics, 1981