Lutz Nasdala1 , Andreas Kempe1 and Raimund Rolfes1
CMC-Computers, Materials & Continua, Vol.19, No.1, pp. 57-104, 2010, DOI:10.3970/cmc.2010.019.057
Abstract In order to understand the underlying mechanisms of inelastic material behavior and nonlinear surface interactions, which can be observed on macroscale as damping, softening, fracture, delamination, frictional contact etc., it is necessary to examine the molecular scale. Force fields can be applied to simulate the rearrangement of chemical and physical bonds. However, a simulation of the atomic interactions is very costly so that classical molecular dynamics (MD) is restricted to structures containing a low number of atoms such as carbon nanotubes. The objective of this paper is to show how MD simulations can be integrated… More >
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