Abstract
A majority of nanomechanical deformation simulations of nanostructured components such as nanowires or nanocrystalline materials are regularly carried out using the classical molecular dynamics (MD). Due to the fundamental reason that the MD simulations must resolve atomic level vibrations, the microsecond scale nanomechanical deformation cannot be analyzed using MD with resulting disparity in experimental and nanomechanical simulation results. In this investigation a modified Hybrid Monte Carlo (HMC) method that can be used to analyze time‐dependent atomistic mechanical deformation at higher timescales than currently possible using MD is established. For the purpose of comparison HMC analyses of a nanocrystalline Ni sample at a strain rate of 10^9^ s^–1^ with three different timesteps, viz. 2 fs, 4 fs, and 8 fs, are compared with the analyses based on MD simulations at the same strain rate and with a MD timestep of 2 fs. It is found that the HMC simulation with a timestep of 8 fs correctly reproduces defect formation and the stress‐strain response observed during MD simulations with an approximate speedup of 4 times in the simulation time. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)