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

A Ghasemi and W Gao, COMPUTATIONAL MATERIALS SCIENCE, 195, 110496 (2021).

DOI: 10.1016/j.commatsci.2021.110496

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.

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