Thermal conductivity of diamond and related materials from molecular dynamics simulations

By J. Che, Tahir Çagin, Weiqiao Deng, William A. Goddard III. 2000

320 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/b2e19fdcad2644597671e513f839648ba96b4739

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In Atomic and Molecular Physics, and Optics

1. A. McGaughey
2. M. Kaviany

In Geophysics

1. A. McGaughey
2. M. Kaviany
3. Baoling Huang

In Materials Chemistry

1. M. Kaviany
2. A. McGaughey
3. Baoling Huang
4. Behrad Radfar
5. Shabnam Larimian
6. Mohammadreza Kolahdouz
7. H. Radamson
8. F. Akbar

Citations in the corpus

• Thermal conductivity decomposition and analysis using molecular dynamics simulations. Part I. Lennard-Jones argon (2004, methodology): “On the other hand, MD simulations of germanium over predict the experimental room temperature thermal conductivity of 63 W/mK by a factor of two [25].”
• Thermal conductivity decomposition and analysis using molecular dynamics simulations Part II. Complex silica structures (2004, methodology): “In other materials, such as b-silicon carbide [32] and diamond [35], larger oscillations are present, but their magnitudes are small compared to the total value of the HCACF.”
• Graphdiyne: a two-dimensional thermoelectric material with high figure of merit (2015, background): “In addition, the size effect [22, 23] is considered and a 400 Å×400 Å simulation cell containing 38,700 atoms is needed to obtain converged results.”
• Phonon transport in molecular dynamics simulations: Formulation and thermal conductivity prediction. (2006, background): “These include LJ argon [17,27–30,62–68], silicon [61,69–73], b-silicon carbide [60,74], silica structures [34,75], silicon nitride [76], diamond [77], carbon nanotubes [78–82], germanium-based materials [83,84], uranium dioxide [57,58,64,85], uranium nitride [86], calcium fluoride [57,58], potassium”
• Thermal conductivity of metal-organic framework 5 (MOF-5): Part I. Molecular dynamics simulations (2007, methodology): “The GK method has been used to investigate the thermal properties of dielectric materials such as diamond [29], silicon [30,31], zeolites [32], and amorphous silicon [33].”
• Graphene synthesis, characterization and its applications in nanophotonics, nanoelectronics, and nanosensing (2015, background): “Graphene has an intrinsic thermal conductivity of 5,300 W/mK at room temperature which is 3 times higher than that of diamond [4, 10, 37, 40, 43, 50, 51, 55].”