Pressure-Controlled Tight-Binding Molecular Dynamics Simulation of Carbon Nanotubes
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概要
- 論文の詳細を見る
Properties of (10, 10) single-walled carbon nanotubes under uniaxial pressure are investigated by means of pressure-controlled molecular dynamics simulations using an order-N tight-binding method. We use an extended Andersen method in order to control pressure of system. This scheme allows us to investigate the pressure-dependence of structural stability as a function of time in the presence of many-body quantum mechanical effect. At small strains, the potential energy of the carbon nanotube increases in accordance with the Hooke's law. In this elastic regime, the carbon nanotube keeps straight as a whole. The finite temperature effects on the strains are analyzed.
- Physical Society of Japanの論文
- 2001-09-15
著者
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Baba Mamoru
Faculty Of Engineering Iwate University
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Ito Takanori
Faculty Of Engineering Iwate University
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NISHIDATE Kazume
Faculty of Engineering, Iwate University
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Hasegawa Masayuki
Faculty Of Integrated Arts And Sciences Hiroshima University
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Ito Takanori
Faculty of Engineering, Iwate University, Morioka 020-8551
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