分子动力学模拟是一种通过经典力学建立分子体系模型,利用数值求解分子体系运动方程,对分子和分子体系结构与性质进行研究的计算机模拟方法.分子动力学作为一种应用非常广泛的分子模拟技术,在物理、化学、生物、材料、医学等各种牵涉到微观世界的学科中,都起到了非常重要的作用.目前,分子动力学已被应用于模拟表面工程中表面涂层的沉积过程及其性质、表面改性过程、薄膜应力状态以及表面裂纹的萌生与扩展等方面.综述了分子动力学模拟技术的发展,介绍了分子动力学的基本原理及算法、原子间势函数的选取以及边界条件的选取,并且综述了分子动力学模拟技术在表面工程中的应用及其进一步的研究方向.
参考文献
| [1] | 严六明;朱素华.分子动力学模拟的理论和实践[M].北京:科学出版社,2013 |
| [2] | 陈舜麟.计算材料科学[M].北京:化学工业出版社,2005 |
| [3] | 赵岩,齐锦刚,刘兴江,王建中.分子动力学模拟技术及其在金属熔体结构研究中的应用[J].金属热处理,2006(01):13-16. |
| [4] | Sutmann Godehard.Classical molecular dynamics[M].Jülich:John von Neumann Institute for Computing,2002:211. |
| [5] | Anderson H C .Molecular dynamics simulations at constant pressure and/or temperature[J].CHEMICAL PHYSICS,1980,72:2384. |
| [6] | Parrinello M;Rahman A .Polymorphic transitions in single crystals:A new molecular dynamics method[J].APPLIED PHYSICS,1981,52:7182. |
| [7] | Car R;Parrinello M .Unified approach for molecular dynamics and density functional theory[J].Physical Review Letters,1985,55:2471. |
| [8] | Frisch U;Hasslacher;Pomeau Y .Lattice gas automata for the Navier-Stokes equation[J].Physical Review Letters,1986,56:1505. |
| [9] | 雷博,饶金理,覃武,何克波,唐玲,霍明,江建军.分子动力学和人工神经网络的算法耦合研究[J].功能材料,2009(02):284-286,290. |
| [10] | 徐滨士;朱绍华;刘世参.材料表面工程[M].哈尔滨:哈尔滨工业大学出版社,2005 |
| [11] | Sarkar S K;Sengupta S .Many body interaction and cauchy relation for elastic constants[J].Zeitsehrift für Physik B Condensed Matter,1976,25(02):135. |
| [12] | Daw Murray S;Baskes M I .Embedded-atom method:Derivation and application to impurities,surfaces,and other defects in metals[J].Physical Review B:Condensed Matter,1984,29(12):6443. |
| [13] | Finnis M W;Sinclair J E .A simple empirical N-body potential for transition-metal[J].Philosophical Magazine A:Physics of Condensed Matter Defects and Mechanical Properties,1984,50(01):45. |
| [14] | Sutton A P .On the structural unit model of grain boundary structure[J].Philosophical Magazine Letters,1989,59(02):53. |
| [15] | Verlet L .Computer ‘experiment’ on classic fluids:Ⅰ.Thermodymamical properties of Lennard-Jones molecules[J].Physical Review,1967,159(01):98. |
| [16] | 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. |
| [17] | 赵素,李金富,周尧和.分子动力学模拟及其在材料科学中的应用[J].材料导报,2007(04):5-8,25. |
| [18] | 高虹,赵良举,曾丹苓,高丽娟.冷喷涂Au纳米粒子在金属表面沉积过程的分子动力学模拟[J].金属学报,2006(11):1158-1164. |
| [19] | Bouke S Bunnik;Carin de Hoog;Edwin F C Haddeman et al.Molecular dynamics study of Cu deposition on Mo and the effects of low-energy ion irradiation[J].Nucl Instruments Methods Phys Res B,2002,187:57. |
| [20] | Edwin F C Haddeman;Barend J Thijsse .Transient sputtering of silicon by argon studied by molecular dynamics simulations[J].Nucl Instruments Methods Phys Res B,2003,202:161. |
| [21] | 宋青,吉利,权伟龙,张磊,田苗,李红轩,陈建敏.含氢碳膜的生长机制：分子动力学模拟研究低能量CH基团的作用[J].物理学报,2012(03):111-116. |
| [22] | Huang Xinbo;Sun Qindong;Fan Kangqi.Study on atoms diffusion of vacuum fusion sintering WC-Co composite nanocoatings[A].Zhuhai,2006 |
| [23] | Zheng-Han Hong;Shiang-Jiun Lin;Te-Hua Fang et al.Effect of thermal annealing on the stress and morphology of deposited nanofilms analyzed using molecular dynamics[J].Surface and Coatings Technology,2011,205:3865. |
| [24] | 国绍文,李丽波,张广玉,赵学增.SiCp/Al复合材料反射镜坯表面镀镍层的结合分析[J].稀有金属材料与工程,2008(06):960-963. |
| [25] | Bin Shen;Fanghong Sun .Molecular dynamics investigations on the atomic-scale frictional behavior of diamond films[J].J Comput Theoretical Nanosci,2008,8(05):1556. |
| [26] | 李荣斌,戴永兵,胡晓君,沈荷生,何贤昶.硼注入金刚石的分子动力学模拟[J].上海交通大学学报,2003(10):1513-1516. |
| [27] | Luis A. Marques;Lourdes Pelaz;Ivan Santos .Molecular dynamics study of B_(18)H_(22) cluster implantation into silicon[J].Nuclear Instruments and Methods in Physics Research, Section B. Beam Interactions with Materials and Atoms,2007(1):242-246. |
| [28] | Henriksson KOE;Nordlund K;Keinonen J .Molecular dynamics simulations of helium cluster formation in tungsten[J].Nuclear Instruments and Methods in Physics Research, Section B. Beam Interactions with Materials and Atoms,2006(2):377-391. |
| [29] | Du Jincheng;René Corrales L .Erbium implantation in silica studied by molecular dynamics simulations[J].Nucl Instruments Methods Phys Res B,2007,255:177. |
| [30] | Gartner K .MD simulation of ion implantation damage in AlGaAs: I. Displacement energies[J].Nuclear Instruments and Methods in Physics Research, Section B. Beam Interactions with Materials and Atoms,2006(2):190-196. |
| [31] | G(a)rtner K .MD simulation of ion implantation damage in AlGaAs:Ⅱ.Generation of point defects[J].Nucl Instruments Methods Phys Res B,2010,268:149. |
| [32] | Xiong ZH;Jiang FY .First-principles study of electronic structure and ferromagnetism in Ti-doped ZnO[J].The journal of physics and chemistry of solids,2007(8):1500-1503. |
| [33] | 张富春,邓周虎,阎军锋,王雪文,张志勇.Ga掺杂ZnO电子结构的密度泛函计算[J].功能材料,2005(08):1268-1272. |
| [34] | Klein P;Gottwald B;Frauenheim C;Kohler C;Gemmler A .Residual stresses modelled by MD simulation applied to PVD DC sputter deposition[J].Surface & Coatings Technology,2005(5/6):1600-1603. |
| [35] | 王海斗;朱丽娜;邢志国.表面残余应力检测技术[M].北京:机械工业出版社,2013 |
| [36] | 尚福林,北村隆行.界面裂纹萌生与扩展的分子动力学模拟[J].力学学报,2007(04):571-576. |
| [37] | 郭雅芳,高索文.分子动力学模拟裂纹扩展及相关尺寸行为[J].北京交通大学学报（自然科学版）,2005(04):5-9. |
| [38] | 贺庆,郭鹏.Ni3Al预制初裂纹扩展行为的分子动力学研究[J].中原工学院学报,2009(06):63-66. |
| [39] | Tian Tang;Sungho Kim;M.F. Horstemeyer .Fatigue crack growth in magnesium single crystals under cyclic loading: Molecular dynamics simulation[J].Computational Materials Science,2010(2):426-439. |
| [40] | Tang, T.;Kim, S.;Jordon, J.B.;Horstemeyer, M.F.;Wang, P.T. .Atomistic simulations of fatigue crack growth and the associated fatigue crack tip stress evolution in magnesium single crystals[J].Computational Materials Science,2011(10):2977-2986. |
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