Fig. 1. Structures of the 5.45° grain boundary (GB) (left) and the 38.94° GB (right) in bicrystal ZnO.含5.45°晶界(左)和38.94°晶界(右)的双晶ZnO结构

Fig. 2. Schematic diagram of the NEMD model for calculating the thermal properties.NEMD模拟计算热性质的示意图

Fig. 3. The GB energy and dislocation density as a function of misorientation angle.晶界能和位错密度与倾斜角的关系

Fig. 4. Kapitza resistance as a function of misorientation angle.卡皮查热阻与倾斜角的关系

Fig. 5. Kapitza resistance as a function of sample length at 300 K.300 K时卡皮查热阻与样本长度的关系

Fig. 6. Thermal conductivity as a function of sample length.热导率与样本长度的关系

Fig. 7. Temperature-dependent Kapitza resistance for the 5.45° and 38.94° GBs.5.45°和38.95°晶界结构的卡皮查热阻随温度的变化

Fig. 8. Temperature-dependent thermal conductivity for the 5.45° and 38.94° GBs.5.45°和38.95°晶界结构的热导率随温度的变化

Fig. 9. Phonon density of states for the 5.45° and 38.94° GBs.5.45°和38.94°晶界结构的声子态密度比较