University of Oulu

Brorsson, J., Hashemi, A., Fan, Z., Fransson, E., Eriksson, F., Ala-Nissila, T., Krasheninnikov, A.V., Komsa, H.-P. and Erhart, P. (2022), Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy. Adv. Theory Simul., 5: 2100217.

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab initio accuracy

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Author: Brorsson, Joakim1; Hashemi, Arsalan2; Fan, Zheyong2,3;
Organizations: 1Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Gothenburg, SE-412 96 Sweden
2Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto, 00076 Finland
3School of Mathematics and Physics, Bohai University, Jinzhou, Liaoning, 121013 China
4Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden
5QTF Centre of Excellence, Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto, 00076 Finland
6Interdisciplinary Centre for Mathematical Modelling and Department of Mathematical Sciences, Loughborough University, Loughborough, Leicestershire, LE11 3TU UK
7Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, Dresden, 01328 Germany
8Microelectronics Research Unit, University of Oulu, Oulu, 90014 Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 1.4 MB)
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Language: English
Published: John Wiley & Sons, 2022
Publish Date: 2022-03-09


High-order force constant expansions can provide accurate representations of the potential energy surface relevant to vibrational motion. They can be efficiently parametrized using quantum mechanical calculations and subsequently sampled at a fraction of the cost of the underlying reference calculations. Here, force constant expansions are combined via the hiphive package with GPU-accelerated molecular dynamics simulations via the GPUMD package to obtain an accurate, transferable, and efficient approach for sampling the dynamical properties of materials. The performance of this methodology is demonstrated by applying it both to materials with very low thermal conductivity (Ba₈Ga₁₆Ge₃₀, SnSe) and a material with a relatively high lattice thermal conductivity (monolayer-MoS₂). These cases cover both situations with weak (monolayer-MoS₂, SnSe) and strong (Ba₈Ga₁₆Ge₃₀) pho renormalization. The simulations also enable to access complementary information such as the spectral thermal conductivity, which allows to discriminate the contribution by different phonon modes while accounting for scattering to all orders. The software packages described here are made available to the scientific community as free and open-source software in order to encourage the more widespread use of these techniques as well as their evolution through continuous and collaborative development.

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Series: Advanced theory and simulations
ISSN: 2513-0390
ISSN-E: 2513-0390
ISSN-L: 2513-0390
Volume: 5
Issue: 2
Article number: 2100217
DOI: 10.1002/adts.202100217
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: Funding from the Knut and Alice Wallenberg Foundation (2014.0226), the Swedish Research Council (2018-06482, 2020-04935), the Natural Science Foundation of China (No. 11974059), the Academy of Finland (QTF Centre of Excellence program No. 312298 and Academy Research Fellow funding No. 311058), the FLAG-ERA JTC-2017 project MECHANIC funded by the Swedish Research Council (VR 2017-06819) as well as the Danish Council for Strategic Research via the Programme Commission on Sustainable Energy and Environment through sponsoring of the project “CTEC – Center for Thermoelectric Energy Conversion” (project no. 1305-00002B) are gratefully acknowledged. The computations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) at NSC, PDC, and HPC2N partially funded by the Swedish Research Council through grant agreement no. 2018-05973. The authors also thank the CSC-IT Center for Science Ltd. and the Aalto Science-IT project for generous grants of computer time.
Copyright information: © 2021 The Authors. Advanced Theory and Simulations published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.