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

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

doi:10.1063/1.1806811

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

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

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

21 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. © 2004 American Institute of Physics.

Original language	English
Pages (from-to)	9279-9282
Journal	Journal of Chemical Physics
Volume	121
Issue number	19
DOIs	https://doi.org/10.1063/1.1806811
Publication status	Published - 15 Nov 2004
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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AU - Wu, Z. B.

AU - Zeng, X. C.

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N2 - 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.

AB - 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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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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ER -

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

Abstract

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