Wenqing Zhang1

1, Southern University of Science & Technology, Shenzhen, , China

The multi-component materials of chemical bond hierarchy, exhibiting the part-crystalline part-liquid (PCPL) state, have recently been proposed to be emerging candidate of thermoelectric materials. These materials contain at least two different types of sublattices, one crystalline and another one strongly disordered or liquid-like, leading to extremely low lattice thermal conductivity. This talk presents a survey on the general characteristics of the thermal transport in the PCPL materials. We also develop a molecular dynamics (MD) approach to simulate the complex thermal transport process. We compare the results in Green-Kubo method and Boltzmann transport theory to elucidate the thermal conductivity of PCPL materials by using empirical interatomic potentials fitting to the liquid-like thermoelectrics like Cu2Se. The contribution to thermal transport from each structural component, i.e. the rigid-crystalline, strongly disordered, and/or liquid-like parts, are respectively analyzed. Relationship to the minimum thermal conductivity is also discussed.