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Realistic time-scale fully atomistic simulations of surface nucleation of dislocations in pristine nanopillars
Dislocations Molecular Dynamics Atomistic simulation Nucleation Activation Energy Accelerated Dynamics Nanomechanics
2012/2/24
We use our recently proposed accelerated dynamics algorithm (Tiwary and van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocati...
Structure identification methods for atomistic simulations of crystalline materials
Structure identification methods atomistic simulations crystalline materials
2012/2/24
We describe a new computational analysis technique to identify lattices and structural defects in large-scale atomistic computer simulations of crystalline materials. Our approach is based on a user-s...