期刊
ADVANCED THEORY AND SIMULATIONS
卷 5, 期 2, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adts.202100217
关键词
clathrates; force constant potentials; graphics processing unit acceleration; molecular dynamics; molybdenum disulfide; thermal conductivity
资金
- Knut and Alice Wallenberg Foundation [2014.0226]
- Swedish Research Council [2018-05973, 2018-06482, 2020-04935, VR 2017-06819]
- Natural Science Foundation of China [11974059]
- Academy of Finland [312298, 311058]
- 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 [1305-00002B]
- Swedish Research Council [2017-06819] Funding Source: Swedish Research Council
High-order force constant expansions, combined with GPU-accelerated molecular dynamics simulations, provide an accurate, transferable, and efficient approach for sampling the dynamical properties of materials.
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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