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A novel quasicontinuum method for the seamless transition from atomistic to continumm length scales and its application to nanoindentation of single‐crystalline materials
Author(s) -
Eidel Bernhard,
Stukowski Alex
Publication year - 2007
Publication title -
pamm
Language(s) - English
Resource type - Journals
ISSN - 1617-7061
DOI - 10.1002/pamm.200700334
Subject(s) - nanoindentation , sampling (signal processing) , kinematics , energy (signal processing) , statistical physics , umbrella sampling , symmetry (geometry) , molecular dynamics , physics , materials science , nanotechnology , classical mechanics , computational chemistry , chemistry , mathematics , geometry , composite material , quantum mechanics , detector , optics
We propose a novel fully nonlocal quasicontinuum (QC) approach which is based on two approximation steps, (i) the coarsegraining via kinematic constraints and (ii) the sampling of the energy in clusters along with summation rules. The present approach is closely related to the framework in [1] where forces instead of the energy is subject to sampling. Here, we show that only energy sampling strictly preserves the symmetry of atomic interactions whereas force sampling generally does not. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)