MRS Meetings and Events


DS01.05.04 2022 MRS Fall Meeting

A High-Throughput Framework for Lattice Dynamics

When and Where

Nov 29, 2022
8:00pm - 10:00pm

Hynes, Level 1, Hall A



Zhuoying Zhu1,Junsoo Park1,Anubhav Jain1

Lawrence Berkeley National Lab1


Zhuoying Zhu1,Junsoo Park1,Anubhav Jain1

Lawrence Berkeley National Lab1
Lattice dynamics of materials are fundamental to their thermal properties, mechanical properties, as well phase transition behaviors. Among thermodynamic quantities that directly follow from harmonic phonons are vibrational free energy, entropy, and heat capacity, which can be easily obtained from well-known methods like density-functional perturbation theory. Obtaining anharmonic IFCs (third-order and higher), which determine thermal expansion, thermal conductivity, and dynamical stability has remained a challenge for longer.<br/><br/>We herein present our generalized automated workflow for lattice dynamical properties. Under the high-throughput framework, we can obtain both harmonic and anharmonic IFCs with HiPhive package and calculate quantities like three-phonon scattering and lattice thermal conductivity using ShengBTE. For phonon dispersions with imaginary modes, one more step of renormalization will be added to obtain temperature-dependent real and stable phonons before computing the thermodynamic quantities.

Symposium Organizers

Wenhao Sun, University of Michigan
Alexandra Khvan, National Research Technological University
Alexandra Navrotsky, Arizona State University
Richard Otis, NASA Jet Propulsion Laboratory

Publishing Alliance

MRS publishes with Springer Nature