Interaction and multiscale mechanics

  • 제4권4호
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  • Pages.247-255
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  • 2011
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  • 1976-0426(pISSN)
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  • 2092-6200(eISSN)
테크노프레스 (Techno-Press)
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DOI QR코드

DOI QR Code

Heat resistance of carbon nanoonions by molecular dynamics simulation

  • Wang, Xianqiao (Department of Mechanical and Aerospace Engineering, The George Washington University) ;
  • Lee, James D. (Department of Mechanical and Aerospace Engineering, The George Washington University)
  • 투고 : 2011.06.05
  • 심사 : 2011.10.24
  • 발행 : 2011.12.25
⟨ 이전 논문 다음 논문 ⟩

초록

Understanding the structural stability of carbon nanostructure under heat treatment is critical for tailoring the thermal properties of carbon-based material at small length scales. We investigate the heat resistance of the single carbon nanoball ($C_{60}$) and carbon nanoonions ($C_{20}@C_{80}$, $C_{20}@C_{80}@C_{180}$, $C_{20}@C_{80}@C_{180}C_{320}$) by performing molecular dynamics simulations. An empirical many-body potential function, Tersoff potential, for carbon is employed to calculate the interaction force among carbon atoms. Simulation results shows that carbon nanoonions are less resistive against heat treatment than single carbon nanoballs. Single carbon nanoballs such $C_{60}$ can resist heat treatment up to 5600 K, however, carbon nanoonions break down after 5100 K. This intriguing result offers insights into understanding the thermal-mechanical coupling phenomena of nanodevices and the complex process of fullerenes' formation.

키워드

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