Grain interfaces in nanocrystalline materials play a critical role in thermal transport. A series of twist boundary thermal resistances in silicon is investigated by the nonequilibrium molecular dynamics simulation so as to find the relationship between the boundary resistance, the twist angle, the boundary energy and temperature. The results indicate that the magnitude of the twist grain boundary (GB) thermal resistance is on the order of 10−9 m2 KW−1, and the GB thermal resistance becomes larger with increasing GB energy at most twist angles, and it drops obviously with increasing temperature. The phonon wave packet dynamic simulation shows that the transmission coefficient of the low frequency phonons with long wavelength is close to 100% at the boundary with different twist angles. The transmission coefficient of the longitudinal phonon wave packet decreases with increasing frequency and transverse phonons are produced due to the scattering. In most cases, higher grain boundary energy corresponds to lower transmission coefficient, leading to larger GB thermal resistance.
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7 February 2013
Research Article|
February 06 2013
Investigation on interfacial thermal resistance and phonon scattering at twist boundary of silicon
Sheng-Hong Ju;
Sheng-Hong Ju
Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics, Tsinghua University
, Beijing 100084, China
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Xin-Gang Liang
Xin-Gang Liang
a)
Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics, Tsinghua University
, Beijing 100084, China
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a)
Author to whom correspondence should be addressed. Electronic mail: liangxg@tsinghua.edu.cn.
J. Appl. Phys. 113, 053513 (2013)
Article history
Received:
July 09 2012
Accepted:
January 17 2013
Citation
Sheng-Hong Ju, Xin-Gang Liang; Investigation on interfacial thermal resistance and phonon scattering at twist boundary of silicon. J. Appl. Phys. 7 February 2013; 113 (5): 053513. https://doi.org/10.1063/1.4790178
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