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

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)9279-9282
Journal / PublicationJournal of Chemical Physics
Volume121
Issue number19
Publication statusPublished - 15 Nov 2004
Externally publishedYes

Abstract

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. © 2004 American Institute of Physics.

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