The molecular dynamics simulation of monocrystal carbon, silicon and germanium thermal conductivity

Guoqiang Wu; Xianren Kong; Zhaowei Sun; Dan Zhao

doi:10.1109/NEMS.2006.334614

The molecular dynamics simulation of monocrystal carbon, silicon and germanium thermal conductivity

Guoqiang Wu^*
, Xianren Kong
, Zhaowei Sun
, Dan Zhao

^*Corresponding author for this work

School of Astronautics

Harbin Institute of Technology

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Scopus citations

Abstract

In this paper the thermal conductivities of monocrystal carbon, silicon, and germanium nanometer thin film are simulated respectively using non-equilibrium molecular dynamics (NEMD) method and corresponding Tersoff potential energy function. The simulation results indicate that the thermal conductivities of those nanometer thin films are obviously lower than the corresponding thermal conductivities of their bulk crystals under the same temperature. The thermal conductivities increase with the increasing of thin film thickness, and the conductivities have an approximately linear relationship with thickness of the thin films. The curve slope of carbon thermal conductivity is larger than that of silicon and germanium. The calculation results of thermal conductivities demonstrate distinct size effect. In normal direction, the thin film thermal conductivities of carbon, silicon and germanium crystals decline with the increasing of temperature, and the declining degree steps down in the sequence of carbon, silicon and germanium.

Original language	English
Title of host publication	Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS
Pages	25-29
Number of pages	5
DOIs	https://doi.org/10.1109/NEMS.2006.334614
State	Published - 2006
Event	1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS - Zhuhai, China Duration: 18 Jan 2006 → 21 Jan 2006

Publication series

Name	Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS

Conference

Conference	1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS
Country/Territory	China
City	Zhuhai
Period	18/01/06 → 21/01/06

Keywords

Molecular dynamics
Nanoscale films
Size effect
Thermal conductivity

Access to Document

10.1109/NEMS.2006.334614

Cite this

Wu, G., Kong, X., Sun, Z., & Zhao, D. (2006). The molecular dynamics simulation of monocrystal carbon, silicon and germanium thermal conductivity. In Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS (pp. 25-29). Article 4134896 (Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS). https://doi.org/10.1109/NEMS.2006.334614

Wu, Guoqiang ; Kong, Xianren ; Sun, Zhaowei et al. / The molecular dynamics simulation of monocrystal carbon, silicon and germanium thermal conductivity. Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS. 2006. pp. 25-29 (Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS).

@inproceedings{a5d643f97ce2475a86c8210c73447785,

title = "The molecular dynamics simulation of monocrystal carbon, silicon and germanium thermal conductivity",

abstract = "In this paper the thermal conductivities of monocrystal carbon, silicon, and germanium nanometer thin film are simulated respectively using non-equilibrium molecular dynamics (NEMD) method and corresponding Tersoff potential energy function. The simulation results indicate that the thermal conductivities of those nanometer thin films are obviously lower than the corresponding thermal conductivities of their bulk crystals under the same temperature. The thermal conductivities increase with the increasing of thin film thickness, and the conductivities have an approximately linear relationship with thickness of the thin films. The curve slope of carbon thermal conductivity is larger than that of silicon and germanium. The calculation results of thermal conductivities demonstrate distinct size effect. In normal direction, the thin film thermal conductivities of carbon, silicon and germanium crystals decline with the increasing of temperature, and the declining degree steps down in the sequence of carbon, silicon and germanium.",

keywords = "Molecular dynamics, Nanoscale films, Size effect, Thermal conductivity",

author = "Guoqiang Wu and Xianren Kong and Zhaowei Sun and Dan Zhao",

year = "2006",

doi = "10.1109/NEMS.2006.334614",

language = "英语",

isbn = "1424401402",

series = "Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS",

pages = "25--29",

booktitle = "Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS",

note = "1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS ; Conference date: 18-01-2006 Through 21-01-2006",

}

Wu, G, Kong, X , Sun, Z & Zhao, D 2006, The molecular dynamics simulation of monocrystal carbon, silicon and germanium thermal conductivity. in Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS., 4134896, Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS, pp. 25-29, 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS, Zhuhai, China, 18/01/06. https://doi.org/10.1109/NEMS.2006.334614

The molecular dynamics simulation of monocrystal carbon, silicon and germanium thermal conductivity. / Wu, Guoqiang; Kong, Xianren ; Sun, Zhaowei et al.
Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS. 2006. p. 25-29 4134896 (Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - The molecular dynamics simulation of monocrystal carbon, silicon and germanium thermal conductivity

AU - Wu, Guoqiang

AU - Kong, Xianren

AU - Sun, Zhaowei

AU - Zhao, Dan

PY - 2006

Y1 - 2006

N2 - In this paper the thermal conductivities of monocrystal carbon, silicon, and germanium nanometer thin film are simulated respectively using non-equilibrium molecular dynamics (NEMD) method and corresponding Tersoff potential energy function. The simulation results indicate that the thermal conductivities of those nanometer thin films are obviously lower than the corresponding thermal conductivities of their bulk crystals under the same temperature. The thermal conductivities increase with the increasing of thin film thickness, and the conductivities have an approximately linear relationship with thickness of the thin films. The curve slope of carbon thermal conductivity is larger than that of silicon and germanium. The calculation results of thermal conductivities demonstrate distinct size effect. In normal direction, the thin film thermal conductivities of carbon, silicon and germanium crystals decline with the increasing of temperature, and the declining degree steps down in the sequence of carbon, silicon and germanium.

AB - In this paper the thermal conductivities of monocrystal carbon, silicon, and germanium nanometer thin film are simulated respectively using non-equilibrium molecular dynamics (NEMD) method and corresponding Tersoff potential energy function. The simulation results indicate that the thermal conductivities of those nanometer thin films are obviously lower than the corresponding thermal conductivities of their bulk crystals under the same temperature. The thermal conductivities increase with the increasing of thin film thickness, and the conductivities have an approximately linear relationship with thickness of the thin films. The curve slope of carbon thermal conductivity is larger than that of silicon and germanium. The calculation results of thermal conductivities demonstrate distinct size effect. In normal direction, the thin film thermal conductivities of carbon, silicon and germanium crystals decline with the increasing of temperature, and the declining degree steps down in the sequence of carbon, silicon and germanium.

KW - Molecular dynamics

KW - Nanoscale films

KW - Size effect

KW - Thermal conductivity

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M3 - 会议稿件

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BT - Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS

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Wu G, Kong X , Sun Z, Zhao D. The molecular dynamics simulation of monocrystal carbon, silicon and germanium thermal conductivity. In Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS. 2006. p. 25-29. 4134896. (Proceedings of 1st IEEE International Conference on Nano Micro Engineered and Molecular Systems, 1st IEEE-NEMS). doi: 10.1109/NEMS.2006.334614

The molecular dynamics simulation of monocrystal carbon, silicon and germanium thermal conductivity

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