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An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature.
- Source :
-
Journal of Chemical Physics . 11/15/2004, Vol. 121 Issue 19, p9279-9282. 4p. 1 Diagram, 1 Chart. - Publication Year :
- 2004
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 121
- Issue :
- 19
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 14945590
- Full Text :
- https://doi.org/10.1063/1.1806811