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

J Chem Phys. 2004 Nov 15;121(19):9279-82. doi: 10.1063/1.1806811.

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.