We review the status of research on thermal/phonon transport in disordered materials. The
term disordered materials is used here to encompass both structural and compositional …

The objective of this chapter is to describe how equilibrium molecular dynamics simulations
(with the help of harmonic lattice dynamics calculations) can be used to predict phonon …

A systematic method to calculate anharmonic force constants of crystals is presented. The
method employs the direct-method approach, where anharmonic force constants are …

ABSTRACT A computational framework for predicting phonon frequencies, group velocities,
scattering rates, and the resulting lattice thermal conductivity is described. The underlying …

We predict the bulk thermal conductivity of Lennard-Jones argon and Stillinger-Weber
silicon using the Green-Kubo (GK) and direct methods in classical molecular dynamics …

Silicene, the silicon-based counterpart of graphene with a two-dimensional honeycomb
lattice, has attracted tremendous interest both theoretically and experimentally due to its …

We present atomistic first principles results for the lattice thermal conductivity of GaN and
compare them to those for GaP, GaAs, and GaSb. In GaN we find a large increase to the …

Comprising two volumes, Thermoelectrics and Its Energy Harvesting reviews the vast
improvements in technology and application of thermoelectric energy with a specific …

The low thermal conductivity of polymers limits their heat spreading capability, which is one
of the major technical barriers for the polymer-based products, especially electronics, such …

We combine first-principles calculations of forces with the direct nonequilibrium molecular
dynamics method to determine the lattice thermal conductivity k of periclase (MgO) up to …