Nonequilibrium Molecular Dynamics Calculation of the Thermal Conductivity of Solid Materials

Tully's stochastic classical trajectory method to simulate lattice dynamics has been adapted to carry out nonequilibrium molecular dynamics calculations. The method allows for a computational experiment to be performed placing the material between two heat reservoirs at different temperatures: the resulting temperature gradient generates thermal stationary nonequilibrium states in the system. A phenomenological calculation of the thermal conductivity of the material is carried out by using Fourier's law. When applied to crystalline silicon, the method accurately describes the variation of the thermal conductivity with temperature.