金属Mg二阶锥面<c+a>刃位错运动特性的分子动力学模拟

  • 李美霖 ,
  • 李赛毅
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  • 1.中南大学材料科学与工程学院 长沙 410083
    2.中南大学有色金属材料科学与工程教育部重点实验室 长沙 410012
李美霖,女,1991年生,硕士生

收稿日期: 2019-09-16

  修回日期: 2019-12-04

  网络出版日期: 2020-03-23

基金资助

国家自然科学基金项目(51571213);湖南省自然科学基金项目(2017JJ2312)

Motion Characteristics of <c+a> Edge Dislocation on the Second-Order Pyramidal Plane in Magnesium Simulated by Molecular Dynamics

  • Meilin LI ,
  • Saiyi LI
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  • 1.School of Materials Science and Engineering, Central South University, Changsha 410083, China
    2.Key Laboratory of Nonferrous Metal Materials Science and Engineering, Ministry of Education, Central South University, Changsha 410012, China

Received date: 2019-09-16

  Revised date: 2019-12-04

  Online published: 2020-03-23

Supported by

National Natural Science Foundation of China(51571213);Natural Science Foundation of Hunan Province(2017JJ2312)

摘要

采用分子动力学方法模拟金属Mg的二阶锥面<c+a>刃位错在温度为300 K下的运动过程,研究不同大小及方向的外加剪切应力作用下的位错运动特性和结构演化规律。结果表明,实际驱动位错运动的有效剪切应力低于外加剪切应力;位错运动速率随外加剪切应力的增大而线性增大,在同等剪切应力下,对应于c轴拉伸变形时的位错运动速率高于c轴压缩,相应的拖曳系数显著高于同等温度下基面和柱面刃位错。位错运动特性的拉-压非对称性本质上与外加剪切应力对扩展位错宽度的影响有关。

本文引用格式

李美霖 , 李赛毅 . 金属Mg二阶锥面<c+a>刃位错运动特性的分子动力学模拟[J]. 金属学报, 2020 , 56(5) : 795 -800 . DOI: 10.11900/0412.1961.2019.00305

Abstract

Magnesium has a hcp lattice structure, in which insufficient independent slip systems are available to accommodate applied plastic deformation at room temperature. The ductility of Mg is intimately related to the fundamental behaviors of pyramidal <c+a> dislocations, which are the major contributor to c-axis strain. In this study, the motion of <c+a> edge dislocation on the second-order pyramidal plane in Mg under external shear stress of different magnitudes and directions are simulated by molecular dynamics at 300 K, and the motion and structural evolution of dislocations are studied. The results show that the effective shear stress causing dislocation motion is lower than the external applied one and the dislocation velocity increases linearly with increasing applied shear stress. Under the same level of external shear stress, the dislocation velocity in shearing leading to c-axis tension deformation is higher than that for shearing leading to c-axis compression, and in both cases the corresponding viscous drag coefficients are significantly higher than those for basal and prismatic edge dislocations at the same temperature. The tension-compression asymmetry of dislocation motion is essentially related to the effect of applied shear stress on the extended dislocation width.

参考文献

1 Pollock T M. Weight loss with magnesium alloys [J]. Science, 2010, 328: 986
2 Chen Z H. Wrought Magnesium Alloy [M]. Beijing: Chemical Industry Press, 2005: 48
2 陈振华. 变形镁合金 [M]. 北京: 化学工业出版社, 2005: 48
3 Liu B Y, Liu F, Yang N, et al. Large plasticity in magnesium mediated by pyramidal dislocations [J]. Science, 2019, 365: 73
4 Bertin N, Tomé C N, Beyerlein I J, et al. On the strength of dislocation interactions and their effect on latent hardening in pure magnesium [J]. Int. J. Plast., 2014, 62: 72
5 Jiang J J, Miao L, Liang P, et al. Computational Material Science—Design Practice Method [M]. Shanghai: Higher Education Press, 2010: 162
5 江建军, 缪 灵, 梁 培等. 计算材料学——设计实践方法 [M]. 上海: 高等教育出版社, 2010: 162
6 Bacon D J, Osetsky Y N, Rodney D. Chapter 88 dislocation-obstacle interactions at the atomic level [J]. Dislocations Solids, 2009, 15: 1
7 Groh S, Marin E B, Horstemeyer M F, et al. Dislocation motion in magnesium: A study by molecular statics and molecular dynamics [J]. Modell. Simul. Mater. Sci. Eng., 2009, 17: 075009
8 Fan H D, El-Awady J A. Towards resolving the anonymity of pyramidal slip in magnesium [J]. Mater. Sci. Eng., 2015, A644: 318
9 Fan H D, Wang Q Y, Tian X B, et al. Temperature effects on the mobility of pyramidal <c+a> dislocations in magnesium [J]. Scr. Mater., 2017, 127: 68
10 Obara T, Yoshinga H, Morozumi S.{11$\bar{2}$2}<$\bar{1}$$\bar{1}$23> slip system in magnesium [J]. Acta Metall., 1973, 21: 845
11 Meyers M A, translated by Zhang Q M, Liu Y, Huang F L, et al. Dynamic Behavior of Materials [M]. Beijing: National Defense Industry Press, 2006: 230
11 (Meyers M A著>, 张庆明, 刘 彦, 黄风雷等译. 材料的动力学行为 [M]. 北京: 国防工业出版社, 2006: 230
12 Mordehai D, Ashkenazy Y, Kelson I, et al. Dynamic properties of screw dislocations in Cu: A molecular dynamics study [J]. Phys. Rev., 2003, 67B: 024112
13 Olmsted D L, Hector L GCurtinJr, , et al. Atomistic simulations of dislocation mobility in Al, Ni and Al/Mg alloys [J]. Modell. Simul. Mater. Sci. Eng., 2005, 13: 371
14 Plimpton S. Fast parallel algorithms for short-range molecular dynamics [J]. J. Comput. Phys., 1995, 117: 1
15 Osetsky Y N, Bacon D J. An atomic-level model for studying the dynamics of edge dislocations in metals [J]. Modell. Simul. Mater. Sci. Eng., 2003, 11: 427
16 Kim K H, Jeon J B, Lee B J. Modified embedded-atom method interatomic potentials for Mg-X (X=Y, Sn, Ca) binary systems [J]. Calphad, 2015, 48: 27
17 Berendsen H J C, Postma J P M, van Gunsteren W F, et al. Molecular dynamics with coupling to an external bath [J]. J. Chem. Phys., 1984, 81: 3684
18 Fan H D, El-Awady J A, Wang Q Y. Towards further understanding of stacking fault tetrahedron absorption and defect-free channels—A molecular dynamics study [J]. J. Nucl. Mater., 2015, 458: 176
19 Cho J, Molinari J F, Anciaux G. Mobility law of dislocations with several character angles and temperatures in FCC aluminum [J]. Int. J. Plast., 2017, 90: 66
20 Thompson A P, Plimpton S J, Mattson W. General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions [J]. J. Chem. Phys., 2009, 131: 154107
21 Regazzoni G, Kocks U F, Follansbee P S. Dislocation kinetics at high strain rates [J]. Acta Metall., 1987, 35: 2865
22 Stukowski A. Visualization and analysis of atomistic simulation data with ovito-the open visualization tool [J]. Modelling Simul. Mater. Sci. Eng., 2010, 18: 015012
23 Larsen P M, Schmidt S, Schi?tz J. Robust structural identification via polyhedral template matching [J]. Modell. Simul. Mater. Sci. Eng., 2016, 24: 055007
24 Hirth J P, Lothe J. Theory of Dislocations [M]. 2nd Ed., New York: John-Wiley, 1982: 73
25 Nabarro F R N. Dislocations in a simple cubic lattice [J]. Proc. Phys. Soc., 1947, 59: 256
26 Kumar A, Morrow B M, McCabe R J, et al. An atomic-scale modeling and experimental study of <c+a> dislocations in Mg [J]. Mater. Sci. Eng., 2017, A695: 270
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