摘要
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.
基金
supported by the Materials Project,funded by the U.S.Department of Energy under award DE-AC02-05CH11231(Materials Project program KC23MP)
J.P.acknowledges the support from the U.S.Department of Energy,Office of Basic Energy Sciences,Early Career Research Program
J.W.L.and J.P.also acknowledge funding by the Transformational Tools and Technologies(TTT)project of the Aeronautics Research Mission Directorate(ARMD)at the National Aeronautics and SpaceAdministration(NASA).A.M.G.was supported by EPSRC Fellowship EP/T033231/1
This work used computational resources of the National Energy Research Scientific Computing Center(NERSC),a Department of Energy Office of Science User Facility supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC02-05CH11231.
