Molecular Dynamics Simulation of Gas Diffusion in B2O3 and SiC

材料科学技术（英）, 2003, 19(z1): 29-31.

^1, , ^2, , ^3, , ^4,

1.State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi′an Shanxi 710072, China

2.State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi′an Shanxi 710072, China

3.State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi′an Shanxi 710072, China

4.State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi′an Shanxi 710072, China

Molecular Dynamics Simulation of Gas Diffusion in B2O3 and SiC

Molecular dynamics simulation using a universal force field has been employed to determine the diffusion coefficients of O2 and Na2SO4 vapor into B2O3 and SiC from 700 K to 1273 K, respectively. Einstein diffusion was observed in a 250～300 ps simulation.

参考文献

[1]	Zh J Fan;Y Zh Song .[J].CARBON,2003,41:429.
[2]	L F Cheng;Y D Xu;L T Zhang .[J].Carbon,2002,40:2229.
[3]	R R Naslain .[J].Composites Part A:Applied Science and Manufacturing,1998,29A:1145.
[4]	S Pasquier;J Lamon;R R Naslain .[J].Composites Part A:Applied Science and Manufacturing,1998,29:1167.
[5]	K Mumtaz;J Echigoya .[J].Materials Science and Engineering A,1993,167:187.
[6]	Y C Zhu;S Ohtani .[J].Carbon,2000,38:501.
[7]	J Mikkelsen;J Pedersen;C A Straede .[J].Surface and Coatings Technology,2002,158:42.
[8]	J. R. Fried;S. Weaver .Atomistic simulation of hydrocarbon diffusion in silicalite[J].Computational Materials Science,1998(4):277-293.
[9]	M P Allen;D J Tildesley.Computer Simulation of Liquids[M].Clarendon Press Oxford Science Publications Oxford,1987
[10]	J M Haile.Molecular Dynamics Simulation[M].Wiley New York,1992
[11]	Y D Xu;L T Zhang;L F Cheng .[J].Acta Aeronautica ET Astronautica Sinica,1997,18:196.
[12]	D Grier;G McCarthy.ICDD Grant-in-Aid[M].North Dakota State University Fargo North Dakota USA,1991
[13]	M W Chase;C A Davies;J R Downey.JANAF Thermochemical Tables 3rd ed[J].Journal of Physical and Chemical Reference Data,1985(ZK):14.
[14]	Yin XW .[D].西安:西北工业大学,2001.

上一张下一张

计量

下载量()
访问量()

作者相关

在本站搜索
在百度学术搜索
在万方数据库搜索
在CNKI搜索

文章评分

您的评分：
1

0%
2

0%
3

0%
4

0%
5

0%

材料期刊网

Molecular Dynamics Simulation of Gas Diffusion in B2O3 and SiC

参考文献