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    Atomic-level Stress Calculation and Continuum-Molecular System Equivalence

    Shengping Shen1, S. N. Atluri1

    CMES-Computer Modeling in Engineering & Sciences, Vol.6, No.1, pp. 91-104, 2004, DOI:10.3970/cmes.2004.006.091

    Abstract An atomistic level stress tensor is defined with physical clarity, based on the SPH method. This stress tensor rigorously satisfies the conservation of linear momentum, and is appropriate for both homogeneous and inhomogeneous deformations. The formulation is easier to implement than other stress tensors that have been widely used in atomistic analysis, and is validated by numerical examples. The present formulation is very robust and accurate, and will play an important role in the multiscale simulation, and in molecular dynamics. An equivalent continuum is also defined for the molecular dynamics system, based on the developed More >

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