Molecular Dynamics Calculations of InSb Thermal Conductivity
Equilibrium and non-equilibrium molecular dynamics calculations of thermal conductivity coefficient are presented for bulk systems of InSb, using an effective two- and three-body inter atomic potential which demonstrated to be very transferable. In the calculations, the obtained coefficients were comparable to the experimental data. In the case of equilibrium simulations a Green-Kubo approach was used and the thermal conductivity was calculated for five temperatures between 300 K and 900 K. For the non equilibrium, or direct method, which is based on the Fourier’s law, the thermal conductivity coefficient was determined at a mean temperature of 300K. In this case it was used a pair of reservoirs, placed at a distance L from each other, and with internal temperatures fixed in 250 K, for the cold reservoir, and 350 K for the hot one. In order to obtain an approach to an infinite system coefficient, four different values of L were used, and the data was extrapolated to L→∞.
Andreas Öchsner, Graeme E. Murch, Ali Shokuhfar and João M.P.Q. Delgado
G. de Oliveira Cardozo and J. P. Rino, "Molecular Dynamics Calculations of InSb Thermal Conductivity", Defect and Diffusion Forum, Vols. 297-301, pp. 1400-1407, 2010