Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
Wataru ShinodaResearch Institute for Computational Sciences, National Institute for Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, JapanMotoyuki ShigaMasuhiro MikamiResearch Institute for Computational Sciences, National Institute for Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
2004en
ABI
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 Nos\'e-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.
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