5-2 第一原理に基づいた熱電変換材料の熱伝導解析(セッション5:OS1-2 マルチスケール・シミュレーションとナノ計測)

概要

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We have performed first principles thermal conductivity calculation of thermoelectric materials. For a p-type half-Heusler compound, the harmonic and anharmonic force constants were obtained from a set of force-displacement data calculated by density functional theory calculations. Thermal conductivity was calculated by two different methods; (1) Boltzmann-Peierls formula with phonon relaxation times calculated by either Fermi's golden rule of three-phonon scattering processes or spectral analysis of molecular dynamics phase space trajectories and (2) Green-Kubo formula for heat current obtained by equilibrium molecular dynamics simulations. The validity of the method is also demonstrated for a crystal with much lower thermal conductivity, namely lead telluride. By having access to accurate phonon-dependent transport properties, the contribution from an arbitral subset of phonon modes can be quantified, which helps understanding the influence of nanostructures on thermal conductivity.
一般社団法人日本機械学会の論文
2011-09-25