金刚石膜的计算机虚拟制备技术中的分子动力学模拟

功能材料, 2002, 33(2): 162-165.

金刚石膜的计算机虚拟制备技术中的分子动力学模拟

安希忠 ^1, , 刘国权 ^2, , 张禹 ^3, , 秦湘阁 ^4, , 刘俊友 ^5,

1.北京科技大学材料学院,北京,100083

2.北京科技大学材料学院,北京,100083

3.北京科技大学材料学院,北京,100083

4.北京科技大学材料学院,北京,100083

5.北京科技大学材料学院,北京,100083

基金项目: 国家自然科学基金(59872003)

关键词：金刚石膜 , 虚拟制备 , 分子动力学模拟 , 原子间作用势

Molecular dynamics simulation for the formation of diamond film

综述了近年来金刚石薄膜形成过程的分子动力学(Molecular Dynamics,简称MD)模拟研究,详细地阐述了原子间相互作用势的选取,总结了不同沉积条件下MD的计算模型和几种典型情况下的模拟结果.研究表明:在原子尺度上,MD方法能较全面地提供有关膜生长的信息,对进一步了解金刚石膜形成的微观机制以及为细观层次仿真提供基本信息均具有重要意义.

参考文献

[1]	Lennard-JonesJ E .[J].ProcRSocA,1924,106:463.
[2]	Pearson E;Takai T;Halicioglu T et al.[J].Journal of Crystal Growth,1984,70:33.
[3]	Takai T;Halicioglu T;Tiller W A .[J].Screen,1985,19:709.
[4]	KeatingDN .[J].Physical Review,1966,145:637.
[5]	Stillinger F H;Weber T A .[J].Physical Review B,1985,31:5262.
[6]	Kluge M D;Ray J R;Rahman A .[J].Journal of Chemical Physics,1986,85:4028.
[7]	Kluge M D;Ray J R;Rahman A .[J].Physical Review B,1987,36:4232.
[8]	Luedtke W D;Landman U .[J].Physical Review B,1989,40:1164.
[9]	Abraham F F;Broughton J Q .[J].Physical Review Letters,1986,56:734.
[10]	Schneider M;Schuller Z K;Rahman A .[J].Physical Review B,1987,36:1340.
[11]	Gowlinski E T;Gunton J D .[J].Physical Review B,1987,36:4774.
[12]	Blaisten-Borojas E;Levesque D .[J].Physical Review B,1986,34:3910.
[13]	Pailthorpe B A;Mahon P .[J].THIN SOLID FILMS,1990,193/194:34.
[14]	Keating et al.[J].Physical Review B,1985,31:7865.
[15]	Tersoff J .[J].Physical Review B,1988,37(12):6991.
[16]	TersoffJ .[J].Physical Review B,1988,38(14):9902.
[17]	TersoffJ .[J].Physical Review B,1989,39(08):5566.
[18]	Donald W;Brenner .[J].Physical Review B,1990,42(15):9458.
[19]	Garrison B J;Dawn Kaski E J;Strivastava D .[J].科学（上海),1992,225:835.
[20]	Alinaghian P A;Gumbsch D;Skinner A J et al.[J].Journal of Physics:Condensed Matter,1993,5:5795.
[21]	Goodwin L;Skinner A J;Pettifor D G .[J].Europhysics Letters,1989,9:701.
[22]	Pettifor D G;Oleinik I I .[J].Physical Review B,1999,59(13):8187.
[23]	Verler L .[J].Physical Review,1967,159:98.
[24]	PailthorpeBA .[J].Journal of Applied Physics,1991,70(02):543.
[25]	Kokov S;Carmer C S;Weiner B et al.[J].Physical Review B,1994,49(08):5662.
[26]	CarmerC S;Weiner Bl;Frenklach M .[J].Journal of Chemical Physics,1993,99:1356.
[27]	Kokov S;Weiner B;Frenklach M .[J].Physical Review B,1994,49(16):11374.
[28]	Beeman D .[J].Journal of Computational Physics,1976,20:130.
[29]	Dominic;Alfonso D;Sergio et al.[J].Physical Review B,1993,48(16):12235.
[30]	Wenjun Zhu;Zhengying Pan;Yukun Ho et al.[J].Nuclear Instruments and Methods in Physics Research B:Beam Interaction with Materials and Atoms,1999,153:213.
[31]	PeploskiJ;Thompson D L;Raff L M .[J].Journal of Physical Chemistry,1992,96:8538.
[32]	Alfonso D R;Ulloa S E;BrennerDW .[J].Physical Review B,1994,49:4948.
[33]	Smith R.;Beardmore K. .MOLECULAR DYNAMICS STUDIES OF PARTICLE IMPACTS WITH CARBON-BASED MATERIALS[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,1996(2):255-270.
[34]	Pan Z Y;Xue J;Man Z Y .[J].Nucl Iustr and Meth B,1998,135:346.
[35]	Berendsen H J C;Postman J P M;Gunsteren W F Van et al.[J].Journal of Chemical Physics,1984,81:3684.
[36]	Blaudeck P;Frauenheim Th;Busmann H G et al.[J].Physical Review B,1994,49(16):11409.
[37]	UhlmanS .[J].Physical Review B,1995,51(07):4541.
[38]	Lifeng Qi;Susan B Sinnott .[J].Nuclear Instruments and Methods in Physics Research B:Beam Interaction with Materials and Atoms,1998,140:39.
[39]	Lifeng Qi;Susan B Sinnott .[J].Surface Science,1998,398:195.

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金刚石膜的计算机虚拟制备技术中的分子动力学模拟

Molecular dynamics simulation for the formation of diamond film

参考文献