TY - EJOU AU - Maździarz, Marcin AU - Gajewski, Marcin TI - Estimation of Isotropic Hyperelasticity Constitutive Models to Approximate the Atomistic Simulation Data for Aluminium and Tungsten Monocrystals T2 - Computer Modeling in Engineering \& Sciences PY - 2015 VL - 105 IS - 2 SN - 1526-1506 AB - 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. KW - Multiscale modeling KW - Molecular statics KW - Polyconvexity KW - Finite elasticity KW - Finite deformations KW - Hyperelasticity KW - Monocrystalline metal KW - Crystal elasticity DO - 10.3970/cmes.2015.105.123