| 6,639 | 263 | 32 |
| 下载次数 | 被引频次 | 阅读次数 |
综述了分子动力学模拟的基本原理、发展过程及主要应用,介绍了原子间势函数的发展及势参数的确定,给出了分子动力学模拟中相关的有限差分算法、初始条件及边界条件的选取、平衡态系综及其调控、感兴趣量的提取及主要过程。最后还指出了分子动力学模拟方法本身进一步的研究方向。
Abstract：The principle and application of molecular dynamics and its progress are summarized. The interatomic potential, the related finite difference technique, the choice of initial and boundary conditions, the realization and control of equilibrium ensembles, the extraction of useful information and the main process of molecular dynamics are presented. Some directions of further researches of molecular dynamics simulation are pointed out.
[1]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—172．
[2]王慧,胡元中,邹鲲,等．纳米摩擦学的分子动力学模拟研究 [J]．中国科学,2001,31(3):261—266．
[3]郏正明,杨根庆,程兆年,等．Si(001)表面层及近表面层 原子行为的分子动力学模拟研究[J]．物理学报,1994,43 (3):609-615．
[4]张岱字,刘福生,李西军,等．多孔铁冲击温度的分子动力学 模拟[J]．高压物理学报,2003,17(1):16—21．
[5] ALDER B J, WAINWRIGHT T E. Phase transition for a hard-sphere systems [J] . Journal of Chemical Physics, 1957, 27: 1208-1209.
[6] LEES A W, EDEARDS S F. The computer study of transport processes under extreme conditions [J] . J Phys C5, 1972, 1921-1929.
[7] ANDERSON H C. Molecular dynamics simulations at constant press and/or temperature [J] . Journal of Chemical Physics, 1980, 72: 2384-2393.
[8] GILLAN M J, DIXON M. The calculation of thermal conductivities by perturbed molecular dynamics simulation [ J] . J Phys C15, 1983, 869-878.
[9] NOSE S. A unified formulation of the constant temperature molecular dynamics methods [J] . J Chem Phys, 1984, 81: 5-11.
[10] CAR R, PARRINELLO M. Unified approach for molecular dynamics and density-functional theory [J]. Phys Rev Lett, 1985, 55: 2471-2474.
[11]温诗铸．纳米摩擦学[M]．北京:清华大学出版社,1998． 60-80．
[12] MATSUI M, ANDERSON O L. The case for a body-centered cubic phase a for iron at inner core conditions [J] . Phys Earth Planet Inter, 1997, 103: 55-62.
[13] JOHNSON R A, WILSON W D, GEHLEN P C, et al. Defect Calculations for Fcc and Bcc Metals [M] . New York: Plenum, 1971. 301-305.
[14] DAW M S, BASKES M I. Embedded atom method derivation and application to impurities, surfaces, and other defects in metals [J] . Physical Review B, 1984, 29 (12): 8486-8495.
[15] STILLINGER F H, WEBE T A. Computer simulation of local order in condensed phases of silicon [J] . Phys Rev, 1985, B31: 5262-5271.
[16] MAZOR M, PETTITT B M. Convergence of the chemical potential in aqueous solutions [J] . Molecular Simulations, 1991, (6):1-4.
[17] VERLET L. Computer experiments on classical fluids I . Thermodynamical properties of Lennard-Jones molecules [J] . Physical Review, 1967, 159: 98-103.
[18] HONEYCUTT R W. The potential calculation and some appli- cations [J] . Methods in Computational Physics, 1970, 9: 136-211.
[19] GEAR C W. Numerical Initial Value Problems in Ordinary Differential Equation [M] . Englewood Cliffs, N J: Prentice-Hall, 1971. 1-54.
[20] HOFFMANN K H, SCHREIBER M. Computational Physica [M] . Berlin Heidelberg: Springer-Verlag, 1996. 268-326.
[21] PARRINELLO M, RAHMAN A. Polymprphic transitions in single crystals: A new molecular dynamics method [J] . Journal of Applied Physics, 1981, 52 (12): 7182-7190.
[22] PARRINELLO M, RAHMAN A. Strain fluctuations and elastic constants [J] . Journal of Chemical Physics, 1982, 76: 2662-2670.
[23] ANDREW R L. Molecular Modeling: Princle and Practice [M] . Berlin Heidelberg: Springer-Verlag, 1996. 357-359.
[24] NGUYEN T, HO P S, KWOK T. Grain boundary melting transition inan atomistic simulation model [J] . Physical Review Letters, 1986, 57 (15): 1919-1922.
基本信息:
DOI：10.13250/j.cnki.wndz.2005.03.009
中图分类号:O561
引用信息:
[1]樊康旗,贾建援.经典分子动力学模拟的主要技术[J].微纳电子技术,2005(03):133-138.DOI:10.13250/j.cnki.wndz.2005.03.009.
基金信息: