Commun. Comput. Phys., 16 (2014), pp. 201-212.


Remarkable Thermal Contraction in Small Size Single-Walled Boron Nanotubes

Xianhu Zha 1, Shuang Li 2, Ruiqin Zhang 3*, Zijing Lin 4*

1 Department of Physics & Collaborative Innovation Center of Suzhou Nano Science and Technology, University of Science and Technology of China, Hefei 230026, China; Department of Physics and Materials Science, City University of Hong Kong, Kowloon Tong, Hong Kong; USTC-CityU Joint Advanced Research Centre, Suzhou 215123, China.
2 Nano Structured Materials Center, Nanjing University of Science and Technology, Nanjing 210094, China.
3 Department of Physics and Materials Science, City University of Hong Kong, Kowloon Tong, Hong Kong.
4 Department of Physics & Collaborative Innovation Center of Suzhou Nano Science and Technology, University of Science and Technology of China, Hefei 230026, China.

Received 23 September 2013; Accepted (in revised version) 20 November 2013
Available online 10 April 2014
doi:10.4208/cicp.230913.201113a

Abstract

Density functional theory combined with the Gruneisen approximation is used to calculate the thermal properties of single-walled boron nanotubes (BNTs). The specific heat and thermal expansion are investigated. The thermal expansion coefficient of the BNT is found to be significantly correlated with tube size and chirality. A remarkable thermal contraction is found at small tube diameters. These results indicate that BNTs would have potential applications in sensors, actuators, and memory materials.

AMS subject classifications: 80A17, 82-04
PACS: 65.40.Ba, 65.40.De, 65.80.-g
Key words: Density functional theory, Gruneisen approximation, single-walled boron nanotubes, remarkable thermal contraction.

*Corresponding author.
Email: aprqz@cityu.edu.hk (R. Zhang), zjlin@ustc.edu.cn (Z. Lin)
 

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