Molecular-dynamics calculation of the thermal conductivity of vitreous silica

Jund, Philippe; Jullien, R.

doi:10.1103/physrevb.59.13707

Cited by 450 publications

(328 citation statements)

References 29 publications

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“…The other one is nonequilibrium MD (NEMD) simulation which involves establishing a temperature gradient in the material. Using this method, the thermal conductivity of a two-dimensional crystal [15] and vitreous silica has been studied and the results are in good agreement with the experimental data [16]. Each method reviewed above has its own advantages and drawbacks.…”

Section: Introductionsupporting

confidence: 68%

“…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%

“…In our work, we employ hot and cold domains in the material [24] and adjust the velocities of atoms in the domain to achieve local heating and cooling [25]. The equation used to obtain the thermal conductivity…”

Section: Nemd For Thermal Conductivity Calculationmentioning

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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Section: Introductionsupporting

confidence: 68%

Section: Thermal Conductivity and Specific Heat Of Swsntsmentioning

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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“…During thermal transport simulations, MD is first run for a designated time (e.g., 10 ps) under the NVT (constant number of atoms, volume, and temperature) condition using velocity rescaling to set up the desired system temperature T. MD is then continued with an NVE (constant number of atoms, volume, and energy) condition while at the same time a constant heat flux is introduced 23,[46][47][48][49][50] . Here regions with a designated width of about 30Å immediately beside the two fixed ends, as shown in dark grey near the left side and yellow/orange near the right side in Fig.…”

Section: B Direct Methods Molecular Dynamics Modelmentioning

confidence: 99%

Relationship of thermal boundary conductance to structure from an analytical model plus molecular dynamics simulations

et al. 2013

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Thermal boundary resistance dominates the overall resistance of nanosystems. This effect can be utilized to improve the figure of merit of thermoelectric materials. It is also a concern for thermal failures in microelectronic devices. The interfacial resistance sensitively depends on many interrelated structural details including material properties of the two layers, the system dimensions, the interfacial morphology, and the defect concentrations near the interface. The lack of an analytical understanding of these dependences has been a major hurdle for a science-based design of optimum systems on a nanoscale. Here we have combined an analytical model with extensive, highly-converged direct method molecular dynamics simulations to derive analytical relationships between interfacial thermal boundary resistance and structural features. We discover that thermal boundary resistance linearly decreases with total interfacial area that can be modified by interfacial roughening. This finding is further elucidated using wave packet analysis and local density of state calculations.

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“…Our consideration of anisotropic UO 2 thermal conductivity originated from molecular dynamics (MD) simulations using the direct method [6][7][8] , which calculates thermal conductivity by measuring the temperature gradient in a rectangular cuboid with heat added and removed at a hot and cold plate, respectively. The simulations predict large differences for the effective thermal conductivity in the o1004 o1104 and o1114 crystallographic directions at 300 K, see Fig.…”

Section: Molecular Dynamics Simulations Of Uo 2 Thermal Conductivitymentioning

confidence: 99%