A High-Throughput Framework for Lattice Dynamics

We develop an automated high-throughput workflow for calculating lattice dynamical properties from first principles including those dictated by anharmonicity. The pipeline automatically calculates interatomic force constants (IFC) up to 4th order from perturbed training supercells, and uses the IFC to calculate lattice thermal conductivity, coefficient of thermal expansion, and vibrational free energy and entropy. It performs phonon renormalization for dynamically unstable compounds to obtain real effective phonon spectra at finite temperatures and calculates the associated free energy corrections. The choice of methods and parameter selection process are done in a manner that strikes a balance of computational efficiency and accuracy of results (as assessed through convergence testing and comparison to experimental measurements). Deployment of this workflow at a large scale would facilitate materials discovery efforts toward functionalities including thermoelectics, contact materials, ferroelectrics, aerospace components, as well as general phase diagram construction.