Accelerated quasicontinuum: a practical perspective on hyper-QC with application to nanoindentation

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Philosophical Magazine, ISSN: 1478-6443, Vol: 97, Issue: 26, Page: 2284-2316

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W. K. Kim; E. B. Tadmor
Informa UK Limited
Physics and Astronomy
article description
Hyper-QC is a multiscale method based on the quasicontinuum (QC) method in which time is accelerated using hyperdynamics through the addition of a suitable bias potential. This paper describes the practical details of implementing and carrying out hyper-QC simulations and introduces a novel mechanism-based bias potential for deformation processes in face-centred cubic (fcc) systems. The factors limiting the maximum achievable acceleration are discussed. The method is demonstrated for nanoindentation into a thin film of single crystal fcc nickel at near experimental loading rates. Speed up factors as high as 10,000 are achieved. The simulations reveal a thermally activated dislocation nucleation mechanism with a logarithmic dependence on temperature and indenter velocity in agreement with a theoretical model.