ABSTRACT
Thermal transport properties of insulating or semiconducting crystalline solids are dominated by their anharmonic lattice dynamics. Combining Boltzmann transport equation, the lowest-order perturbation theory, and accurate atomic forces calculated from density functional theory, many studies have demonstrated that the lattice thermal conductivity and the phonon coupling effects can be reliably studied from first principles. However, in materials with restricted phase space or extremely strong anharmonicity, more sophisticated models were shown to be needed for accurate computation of phonon lifetime and lattice thermal conductivity. In this presentation, the calculation of anharmonic terms based on machine learning interatomic potentials, and the effects on phonon lifetimes of a range of materials will be discussed. The application of a two-channel lattice thermal transport model, which incorporates the population and coherence contributions, combining with phonon lifetimes obtained from both perturbation theory and molecular dynamics simulation will be discussed.
BIOGRAPHY
Dr Chen studied at Oxford University and Beihang University and received his PhD degree in 2010. After completing his postdoctoral training at Columbia University in the City of New York, he joined the University of Hong Kong as an Assistant Professor in 2014, being promoted to Associate Professor in 2020. Dr Chen’s research focuses on the materials physics for electrical and thermal transports, such as electronic structures and lattice dynamics. He has authored more than 100 peer-reviewed journal publications and presented invited papers around the globe. He received an Outstanding Young Researcher Award from the University of Hong Kong in 2020.
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