综述了分子动力学模拟技术的发展,介绍了分子动力学的分类、基本原理、原子间势函数的发展及势参数的确定、相关有限差分算法、初始条件和边界条件的选取、平衡系综及其控制、感兴趣量的提取以及分子动力学模拟在材料科学中的一些应用.
参考文献
| [1] | Anderson H C .Molecular dynamics simulations at constant press and/or temperature[J].Journal of Chemical Physics,1980,72:2384. |
| [2] | Car R;Parrinello M .Unified approach for molecular dynamics and density-functional theory[J].Physical Review Letters,1985,55:2471. |
| [3] | 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,2002:122. |
| [4] | Daw M S;Baskes M I .Embedded-atom method:Derivation and application to impurities,surfaces,and other defects in metals[J].Physical Review B:Condensed Matter,1984,29:6443. |
| [5] | Smargiassi E;Madden P A .Orbital-free kinetic-energy functionals for first-principles molecular dynamies[J].Physical Review B:Condensed Matter,1994,49:5220. |
| [6] | Smargiassi E .Defect properties and diffusion in sodium using abinitio molecular dynamics[J].COMPUTATIONAL MATERIALS SCIENCE,2001,20:416. |
| [7] | Swope W C;Anderson H C;Berens P H et al.A computer simulation method for the calculation of equilibrium constants for the formation of physicar clusters of molecules:application to small water clusters[J].Journal of Chemical Physics,1982,76:637. |
| [8] | Sangster M J L;Dixon M .Density and ion size effects in polarisable models of molten KI[J].Phys Chem Liquid,1976,5:221. |
| [9] | Nguyen T;Ho P S;Kwok T .Grain boundary melting transition in an atomistic simulation model[J].Physical Review Letters,1986,57(15):1919. |
| [10] | Honeycutt J D;Andersen H C .Molecular dynamics study of melting and freezing of small Lennard-Jones clusters[J].Journal of Physical Chemistry,1983,91:4950. |
| [11] | Li D H;Li X R;Wang S .Variational calculation of helmholtz free energies with applications to the sp-type liquid metals[J].Journal of Physics,1986,F16:309. |
| [12] | 刘让苏,刘凤翔,董科军,郑采星,刘海蓉,彭平,李基永.液态金属Al凝固过程中的团簇结构与幻数特性[J].物理化学学报,2004(09):1093-1098. |
| [13] | 侯兆阳,刘让苏,李琛珊,周群益,郑采星.冷速对液态金属Na凝固过程中微观结构影响的模拟研究[J].物理学报,2005(12):5723-5729. |
| [14] | 张妍宁,王丽,边秀房.中介尺度Au纳米团簇熔化的分子动力学模拟[J].物理化学学报,2003(01):35-39. |
| [15] | 吴爱玲,张弢,丁世良.金属银熔体快冷过程的计算机模拟[J].原子与分子物理学报,2006(03):485-488. |
| [16] | 王海龙,王秀喜,梁海弋.金属Cu晶化与玻璃化行为的分子动力学模拟[J].化学物理学报,2005(06):987-992. |
| [17] | 毋志民,王新强.铜原子纳米团簇热力学性质的分子动力学模拟研究[J].原子与分子物理学报,2006(02):222-226. |
| [18] | Snkanth Sastry;Pablo G et al.Signatures of distinct dynamical reqimes in the energy landscape of a glass-forming liquid[J].Nature,1998,393(11):554. |
| [19] | S. Ozgen;E. Duruk .Molecular dynamics simulation of solidification kinetics of aluminium using Sutton-Chen version of EAM[J].Materials Letters,2004(6):1071-1075. |
| [20] | Blagoveshchenskii NM;Morozov VA;Novikov AG;Savostin VV;Shimkevich AL;Shimkevich IY .Microscopic structure of liquid lead-potassium alloys: Neutron-diffraction and molecular-dynamics investigation[J].Physica, B. Condensed Matter,2005(1/4):255-262. |
| [21] | Zhou GR;Gao QM .Molecular dynamics simulation of the solidification of liquid gold nanowires[J].Solid State Communications,2005(1):32-35. |
| [22] | Celik FA;Ozgen S;Yildiz AK .A molecular dynamics study on intermediate structures during transition from amorphous to crystalline state[J].Molecular simulation,2006(6):443-449. |
| [23] | 陈莹,边秀房,张景祥,王焕荣,孙民华.Al70Cu30合金液态RDF高斯分解与局域结构计算[J].无机化学学报,2003(06):585-588. |
| [24] | 周晓林,宗江琴,白玉林,程艳,杨向东.小碳团簇结构的从头算分子动力学模拟[J].原子与分子物理学报,2004(03):457-460. |
| [25] | 祝江波,李振华,乔明华,范康年.液体和非晶态NiAl3合金结构的从头算分子动力学模拟[J].化学学报,2004(22):2218-2222. |
| [26] | 谢佳,邓洁,史鸿运.液态Al2O3结构的分子动力学模拟[J].北京化工大学学报（自然科学版）,2005(03):85-88,91. |
| [27] | Mischler C;Kobb W;Binder K .Classical and ab-initio molecular dynamic simulation of an amorphous silica surface[J].Compu Phys Cornmun,2002,147(02):222. |
| [28] | Pouillon Y;Massobrio C .Structural and electronic properties of small CuOm clusters[J].Applied Surface Science,2004,226(03):306. |
| [29] | Rajesh C;Majumder C;Rajan MGR;Kulshreshtha SK .Isomers of small Pb-n clusters (n=2-15): Geometric and electronic structures based on ab initio molecular dynamics simulations[J].Physical review, B. Condensed matter and materials physics,2005(23):5411-1-5411-8-0. |
| [30] | Tingkun Gu;Jingyu Qin;Xiufang Bian .Structure change of liquid GaSb under pressure:An ab initio molecular-dynamics simulation[J].The Journal of Chemical Physics,2006(9):094506,1-7-0. |
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