MD simulations on the melting and compression of C, SiC and Si nanotubes
- 361 Downloads
By the Tersoff potential based molecular dynamics (MD) method, the melting and axial compression of the (5,5) C, SiC, and Si nanotubes are simulated, and their molecular configurations, atomic radial distribution functions (RDF) and energy changes during heating-up, as well as their compressive force–strain curves, are obtained. According to the computed results, the differences of the melting and compressive mechanical properties of the three nanotubes are discussed. It is found that the melting C, SiC, and Si nanotubes have netlike, loose spherical and compact spherical configurations respectively, and that the C nanotube has the highest melting point, specific heat, melting heat and load support capability, whereas the Si nanotube has the lowest ones.
KeywordsRadial Distribution Function Failure Strain Melting Heat Melting Property Radial Distribution Function
The paper is supported by the NUAA Innovation Fund.
- 3.Shen H, Mu X (2005) J Mater Sci Eng 23(3):321Google Scholar
- 8.Durgun E, Tongay S, Ciraci S (2005) Turk J Phys 29:307Google Scholar
- 9.Jaeil B, Zeng XC, Hideki T, Zeng JY (2004) Chemistry 101(9):2664Google Scholar
- 10.Shen H (2004) Comput Appl Chem 21(3):485Google Scholar
- 19.Leach AR (1996) Molecular modeling. Addison Wesley Longman Limited, pp 316–317Google Scholar
- 20.Seong GK, David T (1999) Phys Rev Lett 72:2418Google Scholar
- 22.Shen H (2006) Chinese J Mater Res 20(1):93Google Scholar
- 23.Wang L, Hu H (2004) Acta Mech Solida Sinica 25(3):233Google Scholar