孔洞和空位对单晶铝力学性能影响的分子动力学研究

doi:10.19596/j.cnki.1001-246x.7818

计算物理 ›› 2019, Vol. 36 ›› Issue (2): 211-218.DOI: 10.19596/j.cnki.1001-246x.7818

孔洞和空位对单晶铝力学性能影响的分子动力学研究

梁华¹, 李茂生²

1. 中国工程物理研究院研究生部, 北京 100088;
2. 北京应用物理与计算数学研究所, 北京 100088

收稿日期:2017-12-19 修回日期:2018-02-06 出版日期:2019-03-25 发布日期:2019-03-25
作者简介:梁华(1992-),男,硕士生,主要从事分子动力学模拟、材料微观性能的研究,E-mail:lianghua@mail.ustc.edu.cn
基金资助:
国家磁约束核聚变能研究专项（2015GB108002）资助项目

Molecular Dynamics Study of Mechanical Properties of Single Crystal Aluminum with Voids and Vacancies

LIANG Hua¹, LI Maosheng²

1. Graduate School, China Academy of Engineering Physics, Beijing 100088, China;
2. Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received:2017-12-19 Revised:2018-02-06 Online:2019-03-25 Published:2019-03-25

摘要/Abstract

摘要： 采用分子动力学方法模拟含孔洞的单晶铝单轴拉伸过程，研究晶向、孔洞体积分数、空位体积分数等对孔洞生长的影响.结果表明：对于不同的晶向，决定孔洞生长变形的微观机制不同.[010]晶向单轴拉伸情况下，形变机制主要是｛111｝面位错引起的堆垛层错；[111]晶向单轴拉伸情况下，形变机制主要是位错的移动、堆积与发射.此外，孔洞及空位的体积分数对[010]、[111]晶向的孔洞生长过程也有着明显的影响.总的来说，随着孔洞或者空位体积分数的增加，材料的杨氏模量变小，屈服强度、屈服应变下降.

关键词: 分子动力学模拟, 单晶铝, 孔洞, 空位

Abstract: Molecular dynamics simulations are performed for single crystal aluminum with voids and vacancies under uniaxial tension. Effects of crystalline orientation,initial void volume fraction,and concentration of vacancies on growing process of voids are investigated. It indicates that at different orientation, decisive microscopic machanism of void growing is different. At orientation[010], decisive machanism is stacking fault caused by dislocations on {111} surface, while at orientation[111], decisive machanism is movement and accumulation of dislocations.Besides, initial void volume fraction and concentration of vacancies have remarkable influence on growing precess of voids.Totally, macroscopic effective Young's modulus and incipient yield strength decrise with increasing void volume fraction or concentration of vacancies.

Key words: molecular dynamics simulation, single crystal aluminum, void, vacancy

中图分类号:

O733

梁华, 李茂生. 孔洞和空位对单晶铝力学性能影响的分子动力学研究[J]. 计算物理, 2019, 36(2): 211-218.

LIANG Hua, LI Maosheng. Molecular Dynamics Study of Mechanical Properties of Single Crystal Aluminum with Voids and Vacancies[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(2): 211-218.

参考文献

[1] ZHAO Y H, LI Y J, YANG Z A, et al. Molecular dynamics simulation of Cu with a hole under minus static pressures[J]. Chinese Journal of Computational Physics, 2006, 23(3):343-349.
[2] ZHENG H, LIU H, ZHANG G. Computer simulation of amorphization phenomena in metals under irradiation[J]. Computational Materials Science, 2004, 30(3):230-234.
[3] WOLFER W G. Radiation effects in plutonium[J]. Los Alamos Sci, 2000, 26(2):274-285.
[4] 黄克智, 肖纪美. 材料的损伤断裂机理和宏微观力学理论[M]. 北京:清华大学出版社, 1999.
[5] 单德彬, 袁林, 郭斌. 分子动力学模拟在裂纹萌生和扩展中的研究进展[J]. 兵器材料科学与工程, 2003, 26(3):63-67.
[6] 赫尔曼. 理论物理学中的计算机模拟方法[M]. 北京:北京大学出版社, 1996.
[7] 罗旋. β-SiC表面及Al/SiC界面结构的分子动力学模拟[D]. 哈尔滨:哈尔滨工业大学, 1997.
[8] BELAK J. On the nucleation and growth of voids at high strain-rates[J]. Journal of Computer-Aided Materials Design, 1998, 5(2-3):193-206.
[9] LUO J, ZHU W J, LIN L B, et al. Molecular dynamics simulation of void growth in single crystal copper under uniaxial impacting[J]. Acta Physica Sinica, 2005, 54(6):2791-2798.
[10] TRAIVIRATANA S, BRINGA E M, BENSON D J, et al. Void growth in metals:Atomistic calculations[J]. Acta Materialia, 2008, 56(15):3874-3886.
[11] ZHAO K J, CHEN C Q, SHEN Y P, et al. Molecular dynamics study on the nano-void growth in face-centered cubic single crystal copper[J]. Computational Materials Science, 2009, 46(3):749-754.
[12] LI Y L, WU W P, LI N L, et al. Cohesive zone representation of crack and void growth in single crystal nickel via molecular dynamics simulation[J]. Computational Materials Science, 2015, 104:212-218.
[13] TANG T, KIM S, HORSTEMEYER M F. Molecular dynamics simulations of void growth and coalescence in single crystal magnesium[J]. Acta Materialia, 2010, 58(14):4742-4759.
[14] CUI Y, CHEN Z. Molecular dynamics simulation of the influence of elliptical void interaction on the tensile behavior of aluminum[J]. Computational Materials Science, 2015, 108:103-113.
[15] LUBARDA V A, SCHNEIDER M S, KALANTAR D H, et al. Void growth by dislocation emission[J]. Acta Materialia, 2004, 52(6):1397-1408.
[16] PLIMPTON S. Fast parallel algorithms for short-range molecular dynamics[J]. Journal of Computational Physics, 1995, 117(1):1-19.
[17] MENDELEV M I, BOKSTEIN B S. Molecular dynamics study of vacancy migration in Al[J]. Materials Letters, 2007, 61(14):2911-2914.
[18] HORSTEMEYER M F, BASKES M I, PLIMPTON S J. Length scale and time scale effects on the plastic flow of fcc metals[J]. Acta Materialia, 2001, 49(20):4363-4374.
[19] ZONG L, XU X, ZHOU H. Molecular dynamics simulation of tension deformation in monocrystalline β-SiC bulk[J]. Chinese Journal of Computational Physics, 2010, 27(6):898-904.
[20] STUKOWSKI A. Visualization and analysis of atomistic simulation data with OVITO-The open visualization tool[J]. Modelling Simul Mater Sci Eng, 2010, 18(6):2154-2162.
[21] BRANDL C, DERLET P M, Van. SWYGENHOVEN H. Strain rates in molecular dynamics simulations of nanocrystalline metals[J]. Philosophical Magazine, 2009, 89(34-36):3465-3475.
[22] PANG W, ZHANG G, XU A, et al. Size effect in void growth and coalescence of face-centered cubic copper crystals[J]. Chinese Journal of Computational Physics, 2011, 28(4):540-546.
[23] CHANDRA S, KUMAR N N, SAMAL M K, et al. Molecular dynamics simulations of crack growth behavior in Al in the presence of vacancies[J]. Computational Materials Science, 2016, 117:518-526.
[24] RICE J R. Dislocation nucleation from a crack tip:An analysis based on the Peierls concept[J]. Journal of the Mechanics & Physics of Solids, 1992, 40(2):239-271.

孔洞和空位对单晶铝力学性能影响的分子动力学研究

Molecular Dynamics Study of Mechanical Properties of Single Crystal Aluminum with Voids and Vacancies

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