A homogeneous nonequilibrium molecular dynamics method for calculating the heat transport coefficient of mixtures and alloys.

This work generalizes Evans' homogeneous nonequilibrium method for estimating heat transport coefficient to multispecies molecular systems described by general multibody potentials. The proposed method, in addition to being compatible with periodic boundary conditions, is shown to satisfy all the requirements of Evans' original method, namely, adiabatic incompressibility of phase space, equivalence of the dissipative and heat fluxes, and momentum preservation. The difference between the new equations of motion, suitable for mixtures and alloys, and those of Evans' original work are quantified by means of simulations for fluid Ar-Kr and solid GaN test systems.