|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Lattice Dynamics and Thermal Transport in Part-crystalline Part-liquid Materials through Molecular Dynamics Simulations
||Wenqing Zhang, Hongliang Yang, Yancheng Wang
|On-Site Speaker (Planned)
The materials of chemical bond hierarchy, exhibiting the part-crystalline part-liquid(PCPL) state, have recently been proposed in searching for new thermoelectric materials. Such type of materials manifest the coexistence of rigid crystalline sublattices and disordered noncrystalline or liquid-like sublattices. The atoms at the disorder sublattice sites usually have very large thermal vibration, resulting in static and dynamical structural disorder and thus extremely low lattice thermal conductivity (LTC). The approach in understanding LTC needs to go beyond traditional perturbative treatment. Molecular dynamics (MD) naturally include the full anharmonicity and can simulate complex systems as well as complex thermal transport process. We compare the results in Green-Kubo method and Boltzmann transport equation to elucidate LTC of PCPL materials using empirical potentials fitting to the liquid-like thermoelectric Cu2Se. The inherent structural and dynamical disorder are investigated, which is helpful to understand the nature of phonon transport in complex materials.
||Planned: Supplemental Proceedings volume