The in-depth description of phonon transport mechanisms for XC (X = Si, Ge) under hydrostatic pressure: Considering pressure-induced phase transitions

A B S T R A C T In this paper, the effect of hydrostatic pressure on the thermal transport properties of silicon carbide (SiC) and germanium carbide (GeC) with zinc blende (ZB) and rock salt (RS) phases at room temperature is investigated by solving the phonon Boltzmann heat transport equation. Studies show that the thermal conductivities of the two materials increase with the raising pressure before the phase transition, however, the enhancement of GeC (40%) is much smaller than that of SiC (10 0%). Combined with phonon analysis, it is found that this phenomenon originates from the abnormal enhanced phonon scattering rate under high pressure, which partly offsets the increase of phonon group velocity and further suppresses the increase of thermal conductivity. Next, when the phase transition occurs, the thermal conductivities of SiC and GeC decrease sharply by 76% and 86%, respectively, which is mainly caused by the increase of the anharmonic characteristic related to phonon scattering. Finally, after the phase transition, the thermal conductivities of the two materials still show increasing trends with the raising pressure, however, the phonon group velocity of GeC does not change significantly and the variation of its thermal conductivity is mainly determined by the phonon lifetime, which is opposite to the case before phase transition, whose enhancement of thermal conductivity is mainly caused by the increase of phonon group velocity. The results indicate that GeC has a more complex phonon transport mechanism compared with SiC, i.e., its thermal conductivity before phase transition is determined by harmonic characteristic and that after phase transition shows a closer relationship with the anharmonic characteristic. This study provides data and mechanism support for the regulation of thermal conductivity from the perspective of pressure induced phase transition, and as well as supplies some guiding suggestions for engineering applications in the field of thermal transport regulation. (c) 2022 Elsevier Ltd. All rights reserved.