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

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

Research output: Contribution to journalArticle

19 Citations (Scopus)

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

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Hamiltonians
Potential energy
mesh
Thermodynamics
Crystals
coverings
potential energy
Temperature
thermodynamics
temperature
crystals
simulation
Monte Carlo simulation

ASJC Scopus subject areas

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

Cite this

An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature. / Diestler, D. J.; Wu, Z. B.; Zeng, Xiao C.

In: Journal of Chemical Physics, Vol. 121, No. 19, 15.11.2004, p. 9279-9282.

Research output: Contribution to journalArticle

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