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概述了几种常见条件下分子动力学模拟方法以及边界条件的选取、有关的有限差分技术、势函数的发展、温度和压力控制,介绍了分子动力学模拟技术在吸附性能、薄膜生长以及晶体缺陷等研究方面的成果.

参考文献

[1] Alder B J;Wainwright T E .[J].Journal of Chemical Physics,1957,27:1208.
[2] Andersen H C .[J].Journal of Chemical Physics,1980,72:2384.
[3] Li Yigui;Liu Jinchen .[J].Modern Chemical Industry,2001,21(07):10.
[4] Liu Zhiping;Huang Shiping;Wang Wenchuan .[J].Journal of Chemical Industry and Engineering,2003,54(04):464.
[5] 吴兴惠;项金钟.现代材料计算与设计教程[M].北京:电子工业出版社,2002
[6] 汤伟,朱定一,Lee Seung-Hyeob.SiC陶瓷材料分子动力学模拟概述[J].山东陶瓷,2003(06):11-13.
[7] Verlet L .[J].Physical Review,1967,159:98.
[8] Hockney R W .The potential calculation and some applicatims[J].Methods in Computational Physics,1970,9:136.
[9] Swope W C;Andersen H C;Berens P H et al.[J].Journal of Chemical Physics,1982,76:637.
[10] Gear C W.Numerical imitial value problems in ordinary differential equation[M].Englewood Cliffs,NJ:Prentice-Hall,1971
[11] 文玉华,朱如曾,周富信,王崇愚.分子动力学模拟的主要技术[J].力学进展,2003(01):65-73.
[12] Stillinger F H;Weber T A .[J].Physical Review B,1985,31:5262.
[13] Tersoff J .[J].Physical Review B,1982,46:2250.
[14] Hoffmann K H;Schreiber M.Computational Physics[M].Berlin Heidelberg:Spring-Verlag,1996:268.
[15] Berendsen H J C;Postma J P M;Gunsteren W F V et al.[J].Journal of Chemical Physics,1984,81:3684.
[16] Nose S .[J].Journal of Chemical Physics,1984,81:5.
[17] Hoover W G .[J].Physical Review A,1985,31:1695.
[18] 郭玉宝,杨儒,曹维良,张敬畅.甘氨酸在纳米碳管中的吸附及性质的分子模拟[J].化学物理学报,2004(04):437-442.
[19] 张朝阳,舒远杰,黄辉,王新锋.甲烷及其氟氯代物在TATB晶体表面吸附的模拟[J].爆炸与冲击,2004(06):563-566.
[20] Tsai M H .[J].Computer Physics Communications,2002,147:130.
[21] Hu Yanghong;Susan B .[J].Surface Science,2003,526:230.
[22] Resende FJ.;Costa BV. .Molecular dynamics study of the copper cluster deposition on a Cu(010) surface[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,2001(1/3):54-66.
[23] Seung Hyeob Lee;Churl Seung Lee;Seung Cheol Lee et al.[J].Surface and Coatings Technology,2004,177-188:812.
[24] Xu JL.;Feng JY. .Molecular-dynamics simulation of Si1-xGex epitaxial growth on Si(100)[J].Nuclear Instruments and Methods in Physics Research, Section B. Beam Interactions with Materials and Atoms,2004(1):33-38.
[25] Zhang Sulin;Harley T Johnson;Gregory J Wagner et al.[J].Acta Materialia,2003,51:5211.
[26] Kakimoto K.;Ozoe H.;Umehara T. .Molecular dynamics analysis of point defects in silicon near solid-liquid interface[J].Applied Surface Science: A Journal Devoted to the Properties of Interfaces in Relation to the Synthesis and Behaviour of Materials,2000(0):387-391.
[27] Charles W Myles;Byeong C Ha;Young K Park .[J].Journal of Physics and Chemistry of Solids,2002,63:1691.
[28] Yoshiaki Kongure;Toshio Kosugi;Masao Doyama .[J].Materials Science and Engineering A,2004,370:100.
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