Intrinsic Thermal Conductivity of Mg\(_{2}\)NiH\(_{4}\) at High Pressures: A First-Principles Study
摘要
To realize a hydrogen energy-based society, an efficient solid-state hydrogen-storage material is crucial. Among candidate materials, the storage performance and thermal management during the hydrogenation–dehydrogenation processes need to be improved by optimizing the thermofluid dynamics and thermal conductivity. A common approach is to add a thermally conductive material; however, few studies have tried to enhance the intrinsic thermal conductivity of solid-state hydrogen-storage materials because of their many crystalline phases depending on the temperature, pressure, and hydrogen concentration. We employed a first-principles anharmonic lattice dynamics to calculate the lattice thermal conductivity of the solid-state hydrogen-storage material Mg