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NONEQUILIRIUM MOLECULAR DYNAMICS METHODS FOR LATTICE HEAT CONDUCTION CALCULATIONS

DOI: 10.1615/AnnualRevHeatTransfer.2014007407
pages 177-203

Junichiro Shiomi
Department of Mechanics, KTH S-100 44 Stockholm, Sweden; Department of Mechanical Engineering, The University of Tokyo Hongo Bunkyo-ku, Tokyo, 113-8656, Japan


KEY WORDS: Nonequilibrium, molecular dynamics, thermal conductivity, phonon transport, thermal boundary resistance, size effect, non-Fourier, first principles

Abstract

Over the last decades, molecular dynamics simulations have been extensively used to calculate lattice heat conduction in nanomaterials and bulk materials, as the realistic potential functions, software package, and many core clusters have become widely accessible. Nonequilibrium molecular dynamics, particularly the inhomogeneous ones, have been a popular choice of method owing to their intuitive way of applying the perturbation to the system. On the other hand, despite its simplicity, the results can be significantly influenced by the simulation parameters, and various methodological issues such as validity of linear response theory, effect of sizes, and influence of temperature or heat flux control need to be carefully checked and taken into account. These aspects are discussed for various types of nonequilibrium methods based on homogeneous/inhomogeneous and steady/transient molecular dynamics simulations. Their capability to calculate bulk thermal conductivity, heat wave propagation, the classical size effect of thermal conductivity at the nanoscale, and total and spectral thermal boundary conductance are explained and demonstrated with examples.

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