An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature.
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.
Diestler
D J
DJ
Department of Agronomy and Horticulture, University of Nebraska-Lincoln, Lincoln, Nebraska 68583, USA.
Wu
Z-B
ZB
Zeng
X C
XC