Molecular Dynamic Simulation on Graphitization and Dehydrogenization of Hydrogenated Carbon Films in Vacuum
QUAN Wei-Long1,2, 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
Molecular Dynamic Simulation on Graphitization and Dehydrogenization of Hydrogenated Carbon Films in Vacuum
QUAN Wei-Long1,2, 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
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.
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.
QUAN Wei-Long;LI Hong-Xuan;ZHAO Fei;JI Li;DU Wen;ZHOU Hui-Di;CHEN Jian-Min. Molecular Dynamic Simulation on Graphitization and Dehydrogenization of Hydrogenated Carbon Films in Vacuum[J]. 中国物理快报, 2010, 27(7): 78103-078103.
QUAN Wei-Long, LI Hong-Xuan, ZHAO Fei, JI Li, DU Wen, ZHOU Hui-Di, CHEN Jian-Min. Molecular Dynamic Simulation on Graphitization and Dehydrogenization of Hydrogenated Carbon Films in Vacuum. Chin. Phys. Lett., 2010, 27(7): 78103-078103.
[1] Erdemir A, Eryilmaz O L, Nilufer I B and Fenske G R 2000 Surf. Coat. Tech. 133-134 448 [2] Andersson J, Erck R A and Erdemir A 2003 Wear 254 1070 [3] Erdemir A and Eryilmaz O L 2007 Superlubricity 253 [4] Fontaine J and Donnet C 2007 Superlubricity 273 [5] Ji L, Li H X, Zhao F, Quan W L, Chen J M and Zhou H D 2009 Appl. Surf. Sci. 255 8409 [6] Bai S Y, Tang Z A, Huang Z X, Yu J, Wang J and Liu G C 2009 Chin. Phys. Lett. 26 076601 [7] Ding L X, Li Q S and Kong X H 2009 Chin. Phys. Lett. 26 027802 [8] Knight J C, Page T F and Chandler H W 1991 Surf. Coat. Tech. 49 519 [9] Ferrari A C, Kleinsorge B, Morrison N A, Hart A, Stolojan V and Robertson J 1999 J. Appl. Phys. 85 7191 [10] Kalish R, Lifshitz Y, Nugent K and Prawer S 1999 Appl. Phys. Lett. 74 2936 [11] Tang X M, Weber J, Mikhailov S N, Müller C, Hänni W and Hintermann H E 1995 J. Non-Crystal. Solids 185 145 [12] Li H X, Xu T, Wang C B, Chen J M, Zhou H D and Liu H W 2006 Thin. Solid. Films. 515 2153 [13] Ito H, Yamamoto a K and Masuko M 2008 Thin Solid Films 517 1115 [14] Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B and Sinnott S B 2002 J. Phys.: Condens. Matter. 14 783 [15] Allen M P and Tildesley D J 1987 Computer Simulation of Liquids (Oxford: Oxford University) p 82 [16] Berendsen H J C, Postma J P M, Vangunsteren W F, Dinola A and Haark J R 1984 J. Chem. Phys. 81 3684 [17] Hu Y H and Sinnott S B 2004 J. Comput. Phys. 200 251
2010, Vol. 27 
