Estimation of Isotropic Hyperelasticity Constitutive Models to Approximate the Atomistic Simulation Data for Aluminium and Tungsten Monocrystals

M Mazdziarz and M Gajewski, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 105, 123-150 (2015).

In this paper, the choice and parametrisation of finite deformation polyconvex isotropic hyperelastic models to describe the behaviour of a class of defect-free monocrystalline metal materials at the molecular level is examined. The article discusses some physical, mathematical and numerical demands which in our opinion should be fulfilled by elasticity models to be useful. A set of molecular numerical tests for aluminium and tungsten providing data for the fitting of a hyperelastic model was performed, and an algorithm for parametrisation is discussed. The proposed models with optimised parameters are superior to those used in non-linear mechanics of crystals.

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