Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy

Brorsson, Joakim, 1988 (author): Chalmers tekniska högskola,Chalmers University of Technology

Fransson, Erik, 1990 (author): Chalmers tekniska högskola,Chalmers University of Technology

Eriksson, Fredrik, 1992 (author): Chalmers tekniska högskola,Chalmers University of Technology

Ala-Nissila, Tapio (author): Aalto-Yliopisto,Aalto University,Loughborough University

Krasheninnikov, A. V. (author): Helmholtz Zentrum,Helmholtz Center,Aalto-Yliopisto,Aalto University

Komsa, H. P. (author): Oulun Yliopisto,University of Oulu,Aalto-Yliopisto,Aalto University

Erhart, Paul, 1978 (author): Chalmers tekniska högskola,Chalmers University of Technology

(creator_code:org_t)

Related links:: https://research.cha... (primary) (free); show more...; https://onlinelibrar...; https://research.cha...; https://doi.org/10.1...; show less...

Abstract Subject headings

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.

NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

By the author/editor: Brorsson, Joakim ...; Hashemi, A.; Fan, Zheyong; Fransson, Erik, ...; Eriksson, Fredri ...; Ala-Nissila, Tap ...; show more...; Krasheninnikov, ...; Komsa, H. P.; Erhart, Paul, 19 ...; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Atom and Molecul ...

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Other Physics To ...

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Theoretical Chem ...

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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