A high-throughput framework for lattice dynamics

Zhu, Zhuoying; Park, Junsoo; Sahasrabuddhe, Hrushikesh; Ganose, Alex M.; Chang, Rees; Lawson, John W.; Jain, Anubhav

doi:10.1038/s41524-024-01437-w

A high-throughput framework for lattice dynamics

Journal Article · Thu Nov 14 00:00:00 EST 2024 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-024-01437-w· OSTI ID:2477474

Zhu, Zhuoying ^[1]; Park, Junsoo ^[2]; Sahasrabuddhe, Hrushikesh ^[1]; ^[3]; ^[4]; Lawson, John W. ^[5]; ^[1]

Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); NASA Ames Research Center, Moffett Field, CA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Imperial College London, Wood Lane, London (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of Illinois at Urbana-Champaign, IL (United States)
NASA Ames Research Center, Moffett Field, CA (United States)

We develop an automated high-throughput workflow for calculating lattice dynamical properties from first principles including those dictated by anharmonicity. The pipeline automatically computes interatomic force constants (IFCs) up to 4th order from perturbed training supercells, and uses the IFCs 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 methods and parameters are chosen to balance computational efficiency and result accuracy, assessed through convergence testing and comparisons with experimental measurements. Deployment of this workflow at a large scale would facilitate materials discovery efforts toward functionalities including thermoelectrics, contact materials, ferroelectrics, aerospace components, as well as general phase diagram construction.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: EPSRC Fellowship; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2477474

Alternate ID(s):: OSTI ID: 2480785
OSTI ID: 2481484

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 10; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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