纳米多晶金属样本构建的分子动力学模拟研究

马文; 祝文军; 张亚林; 陈开果; 邓小良; 经福谦

doi:10.7498/aps.59.4781

摘要

研究了分子动力学模拟中纳米多晶金属样本的构建过程.首先采用Voronoi几何方法生成初始的纳米多晶铝和铜样本,然后用快速冷凝(或共轭梯度)法得到样本的局域最低能态,最后在恒温零应力周围环境下(常温常压NPT系综)退火得到最低能态样本.使用样本的残余内应力来衡量纳米多晶样本是否与实验制备的一致.通过监测这两步弛豫过程中晶界结构的变化形态、体系平均内应力和能量下降过程及具体的局域分布和不同弛豫条件下最终样本的弹性常数,发现样本的能量和残余内应力都接近实验制备的纳米多晶金属.对Voronoi几何法生成的晶界而言

关键词:

Abstract

The construction of metallic nanocrystalline (NC) samples by molecular dynamics simulation is investigated. Firstly, the initial NC aluminum and copper samples are assembled by Voronoi geometrical construction method, then the local minimized energy states of the samples are obtained by quenching (or conjugate gradient method). Finally, the simulated annealing method in normal pressure and temperature condition ensembles at zero pressure is used to approximate the global minimized energy states of the samples. The residual internal stress is employed to signify the difference between the simulated and the experimentally synthesized samples for the first time. The structure of grain boundaries, the descending process and the local distribution of the average internal stress and the energy of the samples, as well as the elastic constants of the final samples are observed during these two relaxation procedures. It is found that the energy and the residual internal stress of the samples are close to the experimental data after relaxation. It is enough to obtain the global minimum energy states through Voronoi geometrical construction to investigate the static and dynamic mechanical properties of NC metals with a 5—10 ps local energy minimization and a 40—100 ps of simulated annealing with annealing temperature between the room temperature and 65% of melting point. The annealing time and temperature are of little importantce to the mechanical properties within the parameter windows properly selected.

Keywords:

作者及机构信息

(1)国防科学技术大学物理系,长沙 410073; 中国工程物理研究院流体物理研究所冲击波物理与爆轰物理国防科技重点实验室,绵阳 621900; (2)中国工程物理研究院计算机应用研究所,绵阳 621900; (3)中国工程物理研究院流体物理研究所冲击波物理与爆轰物理国防科技重点实验室,绵阳 621900

基金项目: 冲击波物理与爆轰物理国防科技重点实验室基金(批准号:9140C6703010804, 9140C6701010902)和中国工程物理研究院科学技术发展基金(批准号:2007A01004)资助的课题.

Authors and contacts

(1)Department of Physics, National University of Defense Technology, Changsha 410073, China; National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China; (2)Institute of Computer Application, China Academy of Engineering Physics, Mianyang 621900, China; (3)National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China

参考文献

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[8]	Keblinski P, Wolf D, Phillpot S R, Gleiter H 1999 Scripta Mater. 41 631
[9]	Chen D 1995 Comput. Mater. Sci. 3 327
[10]	van Swygenhoven H, Caro A 1997 Nanostruct. Mater. 9 669
[11]	Schitz J, Vegge T, di Tolla F D, Jacobsen K W 1999 Phys. Rev. B 60 11971
[12]	Dalla Torre F, van Swygenhoven H, Victoria M 2002 Acta Mater. 50 3957
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[14]	van Swygenhoven H, Derlet P M 2001 Phys. Rev. B 64 224105
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[18]	Plimpton S J 1995 J. Comput. Phys. 117 1
[19]	Cui X L, Zhu W J, Deng X L, Li Y J, He H L 2006 Acta Phys. Sin. 55 5545(in Chinese) [崔新林、祝文军、邓小良、李英骏、贺红亮 2006 55 5545]
[20]	Deng X L, Zhu W J, He H L, Wu D X, Jing F Q 2006 Acta Phys. Sin. 55 4767(in Chinese) [邓小良、祝文军、贺红亮、伍登学、经福谦 2006 55 4767]
[21]	Parrinello M, Rahman A 1980 J. Appl. Phys. 52 7182
[22]	Hoover W G 1989 Phys. Rev. A 40 2814
[23]	Nose S, Yonezawa F 1986 J. Chem. Phys. 84 1803
[24]	Mishin Y, Mehl M J, Papaconstantopoulos D A, Voter A F, Kress J D 2001 Phys. Rev. B 63 224106
[25]	Mishin Y, Parkas D, Mehl M J, Papaconstantopoulos D 1999 Mater. Res. Soc. Symp. Proc. 538 535
[26]	Zhu W J, Song Z F, Deng X L, He H L, Cheng X Y 2007 Phys. Rev. B 75 024104
[27]	Wang H Y, Zhu W J, Song Z F, Liu S J, Chen X R, He H L 2008 Acta Phys. Sin. 57 3703(in Chinese) [王海燕、祝文军、宋振飞、刘绍军、陈向荣、贺红亮 2008 57 3703]
[28]	Honeycutt J D, Andersen H C 1987 J. Phys. Chem. 91 4950
[29]	Cormier J, Rickman J M, Delph T J 2001 J. Appl. Phys. 89 99
[30]	Bulatov V V, Cai W 2006 Computer Simulations of Dislocations (Oxford: Oxford University Press) p42
[31]	Wu X L, Zhu Y T, Ma E 2006 Appl. Phys. Lett. 88 121905
[32]	Liu X M 2003 Micro- and Meso-Scale Structure and Mechanical Properties of Engineering Materials (Hefei: University of Science and Technology of China Press) p112 (in Chinese) [刘孝敏 2003工程材料的微细观结构和力学性能 (合肥: 中国科学技术大学出版社) 第112页]

施引文献

[1]	Weertman J R 2002 Nanostructured Materials: Processing, Properties, and Potential Applications (New York: William Andrew Publishing) p397
[2]	Wang H T, Yang W 2004 Adv. Mech. 34 13(in Chinese) [王宏涛、杨卫 2004 力学进展 34 13]
[3]	Jiang B, Weng G J 2004 J. Mech. Phys. Solids 52 1125
[4]	Zhang L, Wang S Q, Ye H Q 2004 Acta Phys. Sin. 53 2497(in Chinese) [张林、王绍青、叶恒强 2004 53 2497]
[5]	van Swygenhoven H, Derlet P M 2008 Dislocations in Solids (Amsterdam: Elsevier) p1
[6]	Meyers M A, Mishra A, Benson D J 2006 Prog. Mater. Sci. 51 427
[7]	Kadau K, Germann T C, Lomdahl P S, Holian B L, Kadau D, Entel P, Kreth M, Westerhoff F, Wolf D E 2004 Metall. Mater. Trans. A 35 2719
[8]	Keblinski P, Wolf D, Phillpot S R, Gleiter H 1999 Scripta Mater. 41 631
[9]	Chen D 1995 Comput. Mater. Sci. 3 327
[10]	van Swygenhoven H, Caro A 1997 Nanostruct. Mater. 9 669
[11]	Schitz J, Vegge T, di Tolla F D, Jacobsen K W 1999 Phys. Rev. B 60 11971
[12]	Dalla Torre F, van Swygenhoven H, Victoria M 2002 Acta Mater. 50 3957
[13]	Frseth A G, Derlet P M, van Swygenhoven H 2006 Scripta Mater. 54 477
[14]	van Swygenhoven H, Derlet P M 2001 Phys. Rev. B 64 224105
[15]	Yamakov V, Wolf D, Phillpot S R, Gleiter H 2002 Acta Mater. 50 5005
[16]	Bringa E M, Caro A, Wang Y M, Victoria M, McNaney J M, Remington B A, Smith R F, Torralva B R, van Swygenhoven H 2005 Science 309 1838
[17]	Xu Z, Wang X X, Liang H Y, Wu H A 2004 Acta Phys. Sin. 53 3637(in Chinese) [徐洲、王秀喜、梁海弋、吴恒安 2004 53 3637]
[18]	Plimpton S J 1995 J. Comput. Phys. 117 1
[19]	Cui X L, Zhu W J, Deng X L, Li Y J, He H L 2006 Acta Phys. Sin. 55 5545(in Chinese) [崔新林、祝文军、邓小良、李英骏、贺红亮 2006 55 5545]
[20]	Deng X L, Zhu W J, He H L, Wu D X, Jing F Q 2006 Acta Phys. Sin. 55 4767(in Chinese) [邓小良、祝文军、贺红亮、伍登学、经福谦 2006 55 4767]
[21]	Parrinello M, Rahman A 1980 J. Appl. Phys. 52 7182
[22]	Hoover W G 1989 Phys. Rev. A 40 2814
[23]	Nose S, Yonezawa F 1986 J. Chem. Phys. 84 1803
[24]	Mishin Y, Mehl M J, Papaconstantopoulos D A, Voter A F, Kress J D 2001 Phys. Rev. B 63 224106
[25]	Mishin Y, Parkas D, Mehl M J, Papaconstantopoulos D 1999 Mater. Res. Soc. Symp. Proc. 538 535
[26]	Zhu W J, Song Z F, Deng X L, He H L, Cheng X Y 2007 Phys. Rev. B 75 024104
[27]	Wang H Y, Zhu W J, Song Z F, Liu S J, Chen X R, He H L 2008 Acta Phys. Sin. 57 3703(in Chinese) [王海燕、祝文军、宋振飞、刘绍军、陈向荣、贺红亮 2008 57 3703]
[28]	Honeycutt J D, Andersen H C 1987 J. Phys. Chem. 91 4950
[29]	Cormier J, Rickman J M, Delph T J 2001 J. Appl. Phys. 89 99
[30]	Bulatov V V, Cai W 2006 Computer Simulations of Dislocations (Oxford: Oxford University Press) p42
[31]	Wu X L, Zhu Y T, Ma E 2006 Appl. Phys. Lett. 88 121905
[32]	Liu X M 2003 Micro- and Meso-Scale Structure and Mechanical Properties of Engineering Materials (Hefei: University of Science and Technology of China Press) p112 (in Chinese) [刘孝敏 2003工程材料的微细观结构和力学性能 (合肥: 中国科学技术大学出版社) 第112页]

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