The DOI matches its Crossref record; 52 of the 52 references it cites were found in a registry or an index.
Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
Open accessAbstract
A systematic method to calculate anharmonic force constants of crystals is presented. The method employs the direct-method approach, where anharmonic force constants are extracted from the trajectory of first-principles molecular dynamics simulations at high temperature. The method is applied to Si where accurate cubic and quartic force constants are obtained. We observe that higher-order correction is crucial to obtain accurate force constants from the trajectory with large atomic displacements. The calculated harmonic and anharmonic force constants are, then, combined with the Boltzmann transport equation (BTE) and non-equilibrium molecular dynamics (NEMD) methods in calculating the thermal conductivity. The BTE approach successfully predicts the lattice thermal conductivity of bulk Si, whereas NEMD shows considerable underestimates. To evaluate the linear extrapolation method employed in NEMD to estimate bulk values, we analyze the size dependence in NEMD based on BTE calculations. We observe strong nonlinearity in the size dependence of NEMD in Si, which can be ascribed to acoustic phonons having long mean-free-paths and carrying considerable heat. Subsequently, we also apply the whole method to a thermoelectric material Mg2Si and demonstrate the reliability of the NEMD method for systems with low thermal conductivities.
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Cited by
First-principles Phonon Calculations with Phonopy and Phono3py
Togo, A. (2023) · Journal of the Physical Society of Japan · doi:10.7566/jpsj.92.012001 · Cited by 1,865
Distributions of phonon lifetimes in Brillouin zones
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Tadano, T., & Tsuneyuki, S. (2015) · Physical Review B · doi:10.1103/physrevb.92.054301 · Cited by 640
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Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
Tadano, T., Gohda, Y., & Tsuneyuki, S. (2015) · Physical Review Letters · doi:10.1103/physrevlett.114.095501 · Cited by 275
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Metadata
- Authors
- Tadano, T., Gohda, Y., & Tsuneyuki, S.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2014-05-14
- Volume
- 26
- Issue
- 22
- Pages
- 225402
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2075833840
- Cited by
- 663
- References
- 52
- FWCI
- 5.51
- Type
- journal article
- Language
- en
- Open access
- bronze
- Licence
- iopscience.iop.org/info/page/text-and-data-mining (tdm)
- iopscience.iop.org/page/copyright (vor)
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