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

D. J. Diestler, Z. B. Wu, X. C. Zeng

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)9279-9282
Number of pages4
JournalJournal of Chemical Physics
Volume121
Issue number19
DOIs
StatePublished - Nov 15 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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