An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature

Covering the solid lattice with a finite-element mesh produces a coarse-grained system of mesh nodes as pseudoatoms interacting through an effective potential energy that depends implicitly on the thermodynamic state. Use of the pseudoatomic Hamiltonian in a Monte Carlo simulation of the two-dimensi...

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Bibliographic Details
Published in:The Journal of chemical physics 2004-11, Vol.121 (19), p.9279-9282
Main Authors: Diestler, D J, Wu, Z-B, Zeng, X C
Format: Article
Language:English
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Summary:Covering the solid lattice with a finite-element mesh produces a coarse-grained system of mesh nodes as pseudoatoms interacting through an effective potential energy that depends implicitly on the thermodynamic state. Use of the pseudoatomic Hamiltonian in a Monte Carlo simulation of the two-dimensional Lennard-Jones crystal yields equilibrium thermomechanical properties (e.g., isotropic stress) in excellent agreement with "exact" fully atomistic results.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1806811