Seeking for low thermal conductivity atomic configurations in $\rm{Si_{0.5}Ge_{0.5}}$ alloys with Bayesian Optimization

The emergence of data-driven science has opened up new avenues for understanding the thermophysical properties of materials. For decades, alloys are known to possess very low thermal conductivity, but the extreme thermal conductivity can be achieved by alloying has never been identified. In this work, we combine the Bayesian optimizatio...More