almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials

作者：Carrete, Jesus^*; Vermeersch, Bjorn^*; Katre, Ankita; van Roekeghem, Ambroise; Wang, Tao; Madsen, Georg K. H.; Mingo, Natalio^*

来源：Computer Physics Communications, 2017, 220: 351-362.

DOI：10.1016/j.cpc.2017.06.023

• Boltzmann transport equation
• Thermal conductivity
• Phonon

almaBTE is a software package that solves the space- and time-dependent Boltzmann transport equation for phonons, using only ab-initio calculated quantities as inputs. The program can predictively tackle phonon transport in bulk crystals and alloys, thin films, superlattices, and multiscale structures with size features in the nm-mu m range. Among many other quantities, the program can output thermal conductances and effective thermal conductivities, space-resolved average temperature profiles, and heat-current distributions resolved in frequency and space. Its first-principles character makes almaBTE especially well suited to investigate novel materials and structures. This article gives an overview of the program structure and presents illustrative examples for some of its uses. @@@ PROGRAM SUMMARY @@@ Program Title: almaBTE @@@ Program Files doi: http://dx.doLorg/10.17632/8tfzwgtp73.1 @@@ Licensing provisions: Apache License, version 2.0 @@@ Programming language: C++ @@@ External routines/libraries: BOOST, MPI, Eigen, HDF5, spglib @@@ Nature of problem: Calculation of temperature profiles, thermal flux distributions and effective thermal conductivities in struc

• 出版日期2017-11
• 单位中国地震局