| 초록 |
This work studied the computational details of molecular dynamics (MD) thermal conductivity prediction with Green-Kubo method. Simulations on fcc-based structures with different lattice parameters were performed to calculate heat current autocorrelation functions, lattice thermal conductivities, and phonon density of states. The results were compared to experimental reports and ab initio calculations to conclude that lattice volume relaxation in isobaric-isothermal (NPT) ensemble is crucial for accurate prediction of thermal conductivity. In addition, effect of interatomic potential cutoff distance was also analyzed in the context of lattice relazation. The results suggested that calculated thermal conductivity is strictly dependent on the lattice parameter and essentially independent of the cutoff distance. By reducing the cutoff distance, the simulation could be greatly accelerated without sacrificing the accuracy of thermal conductivity prediction. |
