Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon.

@article{Howell2012ComparisonOM,
title={Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon.},
author={Peter C Howell},
journal={The Journal of chemical physics},
year={2012},
volume={137 22},
pages={224111}
}

We compare the molecular dynamics Green-Kubo and direct methods for calculating thermal conductivity κ, using as a test case crystalline silicon at temperatures T in the range 500-1000 K (classical regime). We pay careful attention to the convergence with respect to simulation size and duration and to the procedures used to fit the simulation data. We show that in the Green-Kubo method the heat current autocorrelation function is characterized by three decay processes, of which the slowest… CONTINUE READING