Molecular-dynamics simulation of thermal conductivity of silicon crystals

Volz, Sébastian; Chen, Gang

doi:10.1103/physrevb.61.2651

Cited by 343 publications

(245 citation statements)

References 24 publications

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“…However, the finite size of the simulation domain limits the number of normal modes that can interact and therefore differs from the dynamics of an infinitely long chain in that respect. It is important to emphasize that all EMD simulations employing the GK method, other than that of an individual polymer chain and uniaxial strained graphene, have exhibited convergent results 41,44,48,49 .It is expected that the divergent phenomenon 23 observed for an individual molecule will be lost in a larger structure consisting of multiple/many chains. This is because the intermolecular van der Waals interactions with neighboring chains can disrupt the correlation in each chain leading to finite and convergent thermal conductivity 50 .…”

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confidence: 99%

Understanding Divergent Thermal Conductivity in Single Polythiophene Chains Using Green–Kubo Modal Analysis and Sonification

Winters

DeAngelis

et al. 2017

J. Phys. Chem. A

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Abstract:We used molecular dynamics simulations, the Green-Kubo Modal Analysis (GKMA) method and sonification to study the modal contributions to thermal conductivity in individual polythiophene chains. The simulations suggest that it is possible to achieve divergent thermal conductivity and the GKMA method allowed for exact pinpointing of the modes responsible for the anomalous behavior. The analysis showed that transverse vibrations in the plane of the aromatic rings at low frequencies ~ 0.05 THz are primarily responsible. Further investigation showed that the divergence arises from persistent correlation between the three lowest frequency modes on chains. Sonification of the mode heat fluxes revealed regions where the heat flux amplitude yields a somewhat sinusoidal envelope with a long period similar to the relaxation time. This characteristic in the divergent mode heat fluxes gives rise to the overall thermal conductivity divergence, which strongly supports earlier hypotheses that attribute the divergence to correlated phonon-phonon scattering/interactions. Main text:In all substances, energy/heat is transferred through atomic motions. In electrically conductive materials, electrons can become the primary heat carriers, but in all phases of matter, atomic motions are always present and contribute to the thermal conductivity of every object. Here, we use the term "object" instead of "material" to emphasize that thermal conductivity is highly dependent on the actual structure of an object, that is, its internal atomic level structure and its larger nanoscale or microscale geometry [1][2][3][4][5][6] . In studying the physics of thermal conductivity, tremendous progress has been made over the last 20 years toward understanding various mechanisms that allow one to reduce thermal conductivity in solids 1,7 . This reduction is generally measured relative to a theoretical upper limiting maximum value that arises solely from the intrinsic anharmonicity within the interactions between atoms.In the limiting case, where the atomic interactions are perfectly harmonic, thermal conductivity tends to infinity because the normal modes of vibration do not interact, thus yielding effectively infinite phonon mean free paths and thermal conductivity. As a result, the notion of anharmonicity is critical, and perfectly harmonic interactions between atoms are physically unreasonable. This is because an asymmetry in the energetic well between atoms is an inherent consequence of finite bonding energy (e.g., at some point, the potential energy surface must become concave down). Although one can approach the harmonic limit at cryogenic temperatures, the notion that divergent thermal conductivity (e.g., anomalous thermal conductivity) might be realizable in a real material at room temperature seems theoretically impossible. However, in 1955 Fermi, Pasta, and Ulam (FPU) 8 made a "shocking little discovery" that even an anharmonic system can exhibit infinite thermal conductivity.FPU conducted a numerical experiment with a one-dimensio...

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confidence: 99%

Understanding Divergent Thermal Conductivity in Single Polythiophene Chains Using Green–Kubo Modal Analysis and Sonification

Winters

DeAngelis

et al. 2017

J. Phys. Chem. A

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“…Furthermore, Zhang and Li [33] reported the value of the exponent for (5, 5) and (10, 10) single-wall CNTs (SWCNTs) at 300 K and 800 K. Their results showed that at 300 K the (5, 5) SWCNT follows the law of 2/5 and the exponent of (10, 10) SWCNT is 0.36. Recently, the thermal conductivity of (10,0) SWCNTs was suggested to be proportional to L 1/2 [34]. In work by Maruyama [2], the thermal conductivity of (5,5) SWCNTs is divergent with a power of 0.32.…”

Section: Thermal Conductivity and Specific Heat Of Swsntsmentioning

confidence: 99%

“…Maruyama pointed out that the structure will strongly affect the power. The β exponents for (5,5), (8,8) and (10,10) A c c e p t e d m a n u s c r i p t 16 For specific heat, we first calculate the value of bulk c-Si at 300 K to explore the validity of the developed MD program. The sample of interest measures 6.52 nm in the x, y, and z directions, and consists of 13,824 atoms.…”

Section: Thermal Conductivity and Specific Heat Of Swsntsmentioning

confidence: 99%

“…The result showed the thermal conductivity was about two orders of magnitude smaller than that of bulk Si. In 1999, Volz and Chen [10] also used EMD to study the thermal conductivity of bulk cSi. Recent work on MD simulation of the thermal transport in c-Si includes that by Gomes et al…”

Section: Introductionmentioning

confidence: 99%

“…This method has been used to study the thermophysical properties of amorphous [14] and crystalline [10] Si. The other one is nonequilibrium MD (NEMD) simulation which involves establishing a temperature gradient in the material.…”

Section: Introductionmentioning

confidence: 99%

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Structure and thermophysical properties of single-wall Si nanotubes

Wang

Huang

Wang

et al. 2008

Physica B: Condensed Matter

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Structure and thermophysical properties of single-wall Si nanotubes, Physica B (2007), doi:10.1016/j.physb.2007.11.016 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting galley proof before it is published in its final citable form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. A c c e p t e d m a n u s c r i p t ABSTRACTIn this work, molecular dynamics (MD) simulation based on the environment-dependent interatomic potential is carried out to explore the structure, atomic energy distribution, and thermophysical properties of single-wall Si nanotubes (SWSNTs). The unique structure of SWSNTs leads to a wider range energy distribution than crystal Si (c-Si), and results in a bond order in the range of 4.8~5. The thermal conductivity of SWSNTs is much smaller than that of bulk Si, and shows significantly slower change with their characteristic size than that of Si films.Out of the three types of SWSNTs studied in this work, pentagonal SWSNTs have the highest thermal conductivity while hexagonal SWSNTs have the lowest one. The specific heat of SWSNTs is a little larger than that of bulk c-Si. Pentagonal and hexagonal SWSNTs have close specific heats which are a little larger than that of rectangular SWSNTs.

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2012

Experimental Micro/Nanoscale Thermal Transport

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Molecular-dynamics simulation of thermal conductivity of silicon crystals

Cited by 343 publications

References 24 publications

Understanding Divergent Thermal Conductivity in Single Polythiophene Chains Using Green–Kubo Modal Analysis and Sonification

Understanding Divergent Thermal Conductivity in Single Polythiophene Chains Using Green–Kubo Modal Analysis and Sonification

Structure and thermophysical properties of single-wall Si nanotubes

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