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Updated: Jul 31, 2026

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature
D J Diestler1, Z-B Wu, X C Zeng
1Department of Agronomy and Horticulture, University of Nebraska-Lincoln, Lincoln, Nebraska 68583, USA.
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.
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