EFFECTS OF DIFFERENT LOADING DIRECTIONS ON THE ORGANIZATION AND PROPERTIES OF MAGNESIUM SINGLE CRYSTALS BASED ON MOLECULAR DYNAMICS
Keywords:
molecular dynamics, magnesium single crystal, loading direction, crystal structure, dislocation line density
Abstract
Magnesium and its alloys are widely used as high-quality metal materials in various fields. In this study, the tensile properties of magnesium single crystals under different loading directions were investigated based on the molecular dynamics theory. By analyzing the changes in stress, potential energy, crystal structure, and dislocation lines, the following conclusions can be drawn: There are differences in strain values, dislocation line arrangement laws, and crystal structures of magnesium single crystals when dislocation lines are generated under different loading directions. However, the types of dislocation lines are generally the same, with 1/3 dislocations and dislocations with an unknown structure being dominant. Furthermore, the results indicate that the number of 1/3 dislocations is larger than that of dislocations with an unknown structure. These findings are of great significance for a deeper understanding of the deformation mechanism of magnesium single crystals.
References
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27 R. Becker, J. T. Lloyd, A reduced-order crystal model for HCP metals: Application to Mg. Mechanics of Materials, 98(2016),98-110, https://doi.org/10.1016/j.mechmat.2016.04.009
28 B. M. Morrow, E. K. Cerreta, R. J. McCabe, Toward understanding twin-twin interactions in hcp metals: Utilizing multiscale techniques to characterize deformation mechanisms in magnesium. Materials Science and Engineering A, 613(2014), 365-371, https://doi.org/10.1016/j.msea.2014.06.062
29 S. Rawat, N. Mitra, Twinning, phase transformation and dislocation evolution in single crystal titanium under uniaxial strain conditions: A molecular dynamics study. Computational Materials Science, 172(2020), https://doi.org/10.1016/j.commatsci.2019.109325
30 R. Thevamaran, C. Griesbach, S. Yazdi, Dynamic martensitic phase transformation in single-crystal silver microcubes. Acta Materialia, 182(2020), 131-143, https://doi.org/10.1016/j.actamat.2019.10.006
31 Q. Zu, Y. F. Guo, X. Yao, Surface and orientation effects on stress-induced hcp-fcc phase transformation in Ti nanopillars. Applied Surface Science, 509(2020), https://doi.org/10.1016/j.apsusc.2019.145234
2 Y. Yang, X. M. Xiong, J. Chen, Research advances in magnesium and magnesium alloys worldwide in 2020. Journal of Magnesium and Alloys, 9(2021)3,705-747, https://doi.org/10.1016/j.jma.2021.04.001.
3 Y. Ali, D. Qiu, B. Jiang, Current research progress in grain refinement of cast magnesium alloys: A review article. Journal of Alloys and Compounds, 619(2015),639-651, https://doi.org/10.1016/j.jallcom.2014.09.061.
4 K. Luo, L. Zhang, G. H. Wu, Effect of Y and Gd content on the microstructure and mechanical properties of Mg–Y–RE alloys. Journal of Magnesium and Alloys, 7(2019)2, 345-354, https://doi.org/10.1016/j.jma.2019.03.002.
5 Yeganeh, M, N. Mohammadi, Superhydrophobic surface of Mg alloys: A review. Journal of Magnesium and Alloys, 6(2018)1, 59-70, https://doi.org/10.1016/j.jma.2018.02.001.
6 J. F. Deng, J. Tian, Y. Y. Chang, The role of {10–12} tensile twinning in plastic deformation and fracture prevention of magnesium alloys. Materials Science & Engineering A, 853(2022), https://doi.org/10.1016/j.msea.2022.143678.
7 A. Rezaei, R. Mahmudi, C. Cayron, Simple shear extrusion versus equal channel angular pressing: A comparative study on the microstructure and mechanical properties of an Mg alloy. Journal of Magnesium and Alloys, 11(2023)5, https://doi.org/10.1016/j.jma.2023.05.006.
8 J. K. Feng, D. F. Zhang, H. J. Hu, Improved microstructures of AZ31 magnesium alloy by semi-solid extrusion. Materials Science & Engineering A, 800(2021). https://doi.org/10.1016/j.msea.2020.140204.
9 Raineesh, K P, Prasad, K Eswar. Indentation size effect in magnesium single crystals of different crystallographic orientations. Journal of Materials Research, 37(2022)3, https://doi.org/10.1557/s43578-021-00480-3
10 Z. Liu, E. Simonetto, A. Ghiotti, Mechanical Behaviour of Magnesium Alloy Based - Fiber Metal Laminates after Fabrication Using Different Metal Surface Treatments. Key Engineering Materials,926(2022),1327-1335. https://doi.org/10.4028/p-5me991
11 B. Selvarajou, J. H. Shin, T. K. Ha, Orientation-dependent indentation response of magnesium single crystals: Modeling and experiments. Acta Materialia, (2014) 81, 358-376, https://doi.org/10.1016/j.actamat.2014.08.042.
12 G. Monnet, D. Terentyev. Structure and mobility of the 1/2 < 111 > {112} edge dislocation in BCC iron studied by molecular dynamics. Acta Materialia, 57(2009)5, 1416-1426. https://doi.org/10.1016/j.actamat.2008.11.030.
13 P. Zhang, L. F. Zhang, Q. Zhu, Interfacial dislocation evolution and yield mechanism of nickel-based single crystal superalloy: A molecular dynamics research. Materials Today Communications, 32(2022), https://doi.org/10.1016/j.mtcomm.2022.104006.
14 V. Kaushik, R. Narasimhan, R. K. Mishra. Experimental study of fracture behavior of magnesium single crystals. Materials Science & Engineering A, (2014)590, 174-185, https://doi.org/10.1016/j.msea.2013.10.018.
15 N. Zhou, K. I. Elkhodary, X. X. Huang, Dislocation structure and dynamics govern pop-in modes of nanoindentation on single-crystal metals. Philosophical Magazine, 100(2020)12, 1585-1606, https://doi.org/10.1080/14786435.2020.1739348
16 B. Chen, W. P. Wu, Molecular dynamics simulations of dynamics mechanical behavior and interfacial microstructure evolution of Ni-based single crystal superalloys under shock loading. Journal of Materials Research and Technology,15(2021),6786-6796, https://doi.org/10.1016/j.jmrt.2021.11.116.
17 E. Vasilev, D. Popov, M. Somayazulu, White Laue and powder diffraction studies to reveal mechanisms of HCP-to-BCC phase transformation in single crystals of Mg under high pressure. Scientific reports, 13(2023)1, https://doi.org/10.1038/s41598-023-29424-z
18 C. Lou, J. P. Yu, L. Liu, {10−12} twin nucleation induced by FIB micro-stress in magnesium single crystal. Materials Letters, 210(2018), https://doi.org/10.1016/j.matlet.2017.09.031
19 P. Hirel, Atomsk: A tool for manipulating and converting atomic data files. Computer Physics Communications,197(2015), 212-219, https://doi.org/10.1016/j.cpc.2015.07.012
20 C. Mieszczynski, P. Jozwik, K. Skrobas, Combining MD-LAMMPS and MC-McChasy2 codes for dislocation simulations of Ni single crystal structure. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 540(2023), 38-44. https://doi.org/10.1016/j.nimb.2023.04.01.
21 H. S. Jang, D. Seol, B. J. Lee, Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems. Journal of Magnesium and Alloys, 9(2021)1, 317-335, https://doi.org/10.1016/j.jma.2020.09.006.
22 W. Huang, K. L. Pan, J. Zhang, Strain Rate and Temperature Effects on Tensile Properties of Polycrystalline Cu6Sn5 by Molecular Dynamic Simulation. Crystals, 11(2021)11, 15, https://doi.org/10.3390/cryst11111415
23 H. S. Jang, K. M. Kim, B. J. Lee, Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system. Calphad, 60(2018), 200-207, https://doi.org/10.1016/j.calphad.2018.01.003
24 Q. Zhang, Selective control of fcc and hcp crystal structures in Au-Ru solid-solution alloy nanoparticles, Nature communications, 9(2018)1, https://doi.org/10.1038/s41467-018-02933-6
25 G. Kaptay. On the Order-Disorder Surface Phase Transition and Critical Temperature of Pure Metals Originating from BCC, FCC, and HCP Crystal Structures. International Journal of Thermophysics, 33(2012)7,1170-1190, https://doi.org/10.1007/s10765-012-1270-5
26 X. J. Li, Y. Qin, J. Fu, A Gupta potential for magnesium in hcp phase. Computational Materials Science, 98(2015), 328-332, https://doi.org/10.1016/j.commatsci.2014.11.023
27 R. Becker, J. T. Lloyd, A reduced-order crystal model for HCP metals: Application to Mg. Mechanics of Materials, 98(2016),98-110, https://doi.org/10.1016/j.mechmat.2016.04.009
28 B. M. Morrow, E. K. Cerreta, R. J. McCabe, Toward understanding twin-twin interactions in hcp metals: Utilizing multiscale techniques to characterize deformation mechanisms in magnesium. Materials Science and Engineering A, 613(2014), 365-371, https://doi.org/10.1016/j.msea.2014.06.062
29 S. Rawat, N. Mitra, Twinning, phase transformation and dislocation evolution in single crystal titanium under uniaxial strain conditions: A molecular dynamics study. Computational Materials Science, 172(2020), https://doi.org/10.1016/j.commatsci.2019.109325
30 R. Thevamaran, C. Griesbach, S. Yazdi, Dynamic martensitic phase transformation in single-crystal silver microcubes. Acta Materialia, 182(2020), 131-143, https://doi.org/10.1016/j.actamat.2019.10.006
31 Q. Zu, Y. F. Guo, X. Yao, Surface and orientation effects on stress-induced hcp-fcc phase transformation in Ti nanopillars. Applied Surface Science, 509(2020), https://doi.org/10.1016/j.apsusc.2019.145234
Published
2024-12-03
How to Cite
1.
Li T, Ma C, Xue C, Jin R, Li Y, Chu Z, Tuo L, Gui H. EFFECTS OF DIFFERENT LOADING DIRECTIONS ON THE ORGANIZATION AND PROPERTIES OF MAGNESIUM SINGLE CRYSTALS BASED ON MOLECULAR DYNAMICS. MatTech [Internet]. 2024Dec.3 [cited 2026Oct.11];58(6):699–706. Available from: https://mater-tehnol.si/index.php/MatTech/article/view/1215
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