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A High-Throughput Framework for Lattice Dynamics

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

A High-Throughput Framework for Lattice Dynamics

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.

Country
United States
Keywords

Materials engineering, Condensed Matter Physics, Condensed matter physics, 530, 620, QA76.75-76.765, Affordable and Clean Energy, Theoretical and Computational Chemistry, Theoretical and computational chemistry, Physical Sciences, Chemical Sciences, TA401-492, Computer software, Materials of engineering and construction. Mechanics of materials

  • BIP!
    Impact byBIP!
    citations
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    4
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
4
Average
Average
Average
Green
gold
Related to Research communities
Energy Research