Phonon transport in $\mathrm{Na_2He}$ at high pressure from a first-principles study

Abstract

Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation (RTA). The calculated room-temperature lattice thermal conductivity is 149.19 $\mathrm{W m^{-1} K^{-1}}$, which is very close to one of Si. It is found that low-frequency optical modes comprise 16\% of the lattice thermal conductivity, while high-frequency optical modes have negligible contribution. The high lattice thermal conductivity is due to large group velocities, small Gr$\mathrm{\ddot{u}}$neisen parameters, and long phonon lifetimes. The size effects on lattice thermal conductivity are considered by cumulative thermal conductivity with respect to phonon mean free path(MFP). To significantly reduce the lattice thermal conductivity, the characteristic length smaller than 100 nm is required, and can reach a decrease of 36\%. These results may be useful to understand thermal transport processes that occur inside giant planets.