A High-Throughput Framework for Lattice Dynamics

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.