Molecular Dynamic Simulation on Graphitization and Dehydrogenization of Hydrogenated Carbon Films in Vacuum

doi:10.1088/0256-307X/27/7/078103

Chin. Phys. Lett.

2010, Vol. 27

Issue (7): 078103 DOI: 10.1088/0256-307X/27/7/078103

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY

Molecular Dynamic Simulation on Graphitization and Dehydrogenization of Hydrogenated Carbon Films in Vacuum

QUAN Wei-Long^1,2, LI Hong-Xuan¹, ZHAO Fei¹, JI Li¹, DU Wen¹, ZHOU Hui-Di¹, CHEN Jian-Min¹

¹State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000 ²School of Mathematics, Physics and Software Engineering, Lanzhou Jiaotong University, Lanzhou 730070

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QUAN Wei-Long, LI Hong-Xuan, ZHAO Fei et al 2010 Chin. Phys. Lett. 27 078103

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Abstract

The thermal stability of hydrogenated carbon films with H fraction from zero to 51.5% is studied by carrying out a molecular dynamical simulation on the annealing process in vacuum. Our simulations show that both graphitization temperature and dehydrogenization temperature decrease with H fraction in the films, which is in good agreement with the available experimental data. The dehydrogenization temperature is found to be much higher than the graphitization temperature. It is indicated that graphitization is the dominant process causing the degeneration of hydrogenated carbon films.

Keywords: 81.15.Hi 83.10.Rs 61.43.Bn

Received: 11 January 2010 Published: 28 June 2010

PACS:	81.15.Hi	(Molecular, atomic, ion, and chemical beam epitaxy)
	83.10.Rs	(Computer simulation of molecular and particle dynamics)
	61.43.Bn	(Structural modeling: serial-addition models, computer simulation)

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https://cpl.iphy.ac.cn/10.1088/0256-307X/27/7/078103 OR https://cpl.iphy.ac.cn/Y2010/V27/I7/078103

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	QUAN Wei-Long
	LI Hong-Xuan
	ZHAO Fei
	JI Li
	DU Wen
	ZHOU Hui-Di
	CHEN Jian-Min

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