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

Department(s)

Physics

Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Boltzmann Equation; Calculations; Codes (Symbols); Computer Operating Systems; FORTRAN (Programming Language); Iterative Methods; Libraries; Linux; Open Source Software; Periodic Structures; Phonons; Problem Oriented Languages; Software Testing; Thermal Conductivity of Solids; Boltzmann Transport Equation; Catalogue Identifiers; Computational Technique; First-Principles Calculation; GNU General Public License; Interatomic Interactions; Thermal Conductivity Tensors; Variational Solutions; Thermal Conductivity

International Standard Serial Number (ISSN)

0010-4655

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2015 Elsevier, All rights reserved.

Publication Date

01 Jul 2015

Link to Full Text

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