A High-Throughput Framework for Lattice Dynamics

04 October 2024, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

lattice dynamics
anharmonic phonon
lattice thermal conductivity
high-throughput automatic workflow

Supplementary materials

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Supplementary Information: A High-Throughput Framework for Lattice Dynamics
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Supplementary Information contains Figures and Tables that support the manuscript.
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