Phonon Transport Simulator (PhonTS)

Abstract

Thermal conductivity prediction remains an important subject in many scientific and engineering areas. Only recently has such prediction become possible on the basis of the first principles calculations, thus ensuring high quality results. Implementation of the methodology, however, is technically challenging and requires a lengthy development process. We thus introduce the Phonon Transport Simulator (PhonTS), a Fortran90, fully parallel code to perform such calculations. PhonTS possesses a large array of options and returns the thermal conductivity tensor together with related quantities, such as spectral thermal conductivity, phonon lifetimes, mean free paths and Grüneisen parameters. First principles calculations are implemented via convenient interfaces to widely-used third-party codes, while many classical potentials are included in PhonTS itself. The code is carefully validated against data published in the literature from various thermal conductivity computational techniques and against experimental data. Program summaryProgram title: PhonTSCatalogue identifier: AEVO_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEVO_v1_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: GNU General Public License, version 3No. of lines in distributed program, including test data, etc.: 7060788No. of bytes in distributed program, including test data, etc.: 58119383Distribution format: tar.gzProgramming language: Fortran90.Computer: Linux cluster.Operating system: Linux.Has the code been vectorised or parallelized?: Yes, via the MPI-librariesRAM: 200 MBClassification: 7.8, 7.9.External routines: LAPACK, MPI-librariesNature of problem: Computes thermal conductivity in crystal solids from the level of the interatomic interactions.Solution method: Iterative or variational solution of the Boltzmann Transport Equation for phonons, by treating anharmonicity as a perturbation to the harmonic problem.Additional comments: Due to the large file size, PhonTS is not delivered directly when download or Email is requested. Instead an html file giving details of how the program can be obtained is sent.Running time: Problem dependent. For solid argon (4 atoms in the conventional cell, k-space mesh of 9×9×9, classical potential, fully convergent results) simulations take ∼104 seconds on a single processor.