Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy
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en
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13
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Advanced Theory and Simulations, Volume 5, issue 2
Abstract
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.Description
Funding Information: 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. Publisher Copyright: © 2021 The Authors. Advanced Theory and Simulations published by Wiley-VCH GmbH
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Brorsson, J, Hashemi, A, Fan, Z, Fransson, E, Eriksson, F, Ala-Nissila, T, Krasheninnikov, A V, Komsa, H P & Erhart, P 2022, 'Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy', Advanced Theory and Simulations, vol. 5, no. 2, 2100217. https://doi.org/10.1002/adts.202100217