Resources

Computational resources

1 Master node with 8 cores

5 Compute nodes with 8 cores per node Intel Xeon Processor E5620 4C 2.4Ghz 12MB Cache 1066 Mhz 80W

8 Compute nodes with 16 cores per node Intel Sandy Bridge Processor 2X8 core, 2.6 Ghz on infiniband interconnect

1 Master node and 15 Compute nodes with 16 cores per node 2 Nos of Intel Xeon E5-2640 V3 Processor (8C/16T, 2.6Ghz) with infiniband interconnect

Thermal transport properties associated with the thermal structure evolution of β-Cu2Se are studied using density functional theory (DFT) and molecular dynamics (MD) simulations. Thermal conductivity of β-Cu2Se is calculated over a temperature range of 400–1000 K using reverse non-equilibrium molecular dynamics simulations. The thermal conductivity found through MD simulations decreases monotonically with increasing temperature, which is in line with the reported experimental data and our calculated DFT data. The average phonon mean free path evaluated using the kinetic theory, found to be within the range of 1.0–1.5 Å, decreases with increasing temperature. Furthermore, we have investigated the temperature-dependent heat transport phenomena using phonon density of states, calculated using MD simulations. The phonon modes are found to shift towards the low frequency numbers with increasing temperature, indicating lower heat carrying capacity of the material and in agreement with the computed thermal conductivity.