A molecular dynamics study of thermal conductivity of zirconium hydride

Phonon contribution to thermal conductivity of ZrH1.6 is studied by nonequilibrium molecular dynamics (NEMD) method. Calculated thermal conductivities were compared with the values estimated from experiment results. The difference between simulated and experimental values is acceptable, considering no adjustment on potential function used in NEMD and uncertainty in estimation of the experimental value by Wiedemann–Franz relationship. The analysis of vibrational modes has been done by equilibrium molecular dynamics (EMD) method. It was pointed out that the high frequency vibration mode of hydrogen is important for heat conduction in ZrH1.6.