A method to apply Piola-Kirchhoff stress in molecular statics simulation

•A new method is formulated to apply the first and second kind of PK stresses in molecular statics simulation.•The method is tested on diamond cubic silicon material, showing that the atomic and cell degrees of freedom can be optimized equivalently under constant PK stresses.•The method is useful fo...

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Bibliographic Details
Published in:Computational materials science 2021-07, Vol.195, p.110496, Article 110496
Main Authors: Ghasemi, Arman, Gao, Wei
Format: Article
Language:English
Subjects:
Cauchy stress
Molecular statics
Parrinello-Rahman
Piola-Kirchhoff stress
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Summary:•A new method is formulated to apply the first and second kind of PK stresses in molecular statics simulation.•The method is tested on diamond cubic silicon material, showing that the atomic and cell degrees of freedom can be optimized equivalently under constant PK stresses.•The method is useful for some finite deformaiton problems when PK stresses are more convenient than Cauchy stress. A force-based optimization method is proposed to apply the first and second kind of Piola-Kirchhoff stresses in molecular statics simulation. This method is important for finite deformation problems in which the atomistic behavior can be more accurately described using Piola-Kirchhoff stresses. The performance of the method is tested and validated using Silicon as a model material.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2021.110496