Simulation of interaction behavior between dislocation and graphene during nanoindentation of graphene/aluminum matrix nanocomposites

Han Rui-Qi; Song Hai-Yang; An Min-Rong; Li Wei-Wei; Ma Jia-Li

doi:10.7498/aps.70.20201591

Abstract

Graphene has been thought to be an ideal reinforcement material for metal matrix composite due to its superior mechanical properties and unique two-dimensional geometry. However, the deformation mechanism of graphene/aluminum matrix composite is still unclear. In this paper, molecular dynamics simulation is used to elucidate the evolution details of the dislocation microstructure and the underlying interaction behavior between dislocation and graphene during nanoindentation of the graphene/aluminum matrix composite with various graphene orientations. To this end, four different cases, i.e. the pure aluminum and the graphene/aluminum matrix composite with the graphene orientation of 90°, 45° and 0° are examined, respectively. Based on the force-indentation depth curve, the interaction behavior between dislocation and graphene and its effect on the plastic zone are analyzed. The results indicate that the graphene can act as an effective dislocation motion barrier, and the elastic deformation of graphene can occur locally along the direction of dislocation slip. Using the visualization technique of dislocation extraction algorithm, the nucleation and propagation of dislocation are investigated. The results show that the differences in interaction behavior between dislocation and graphene with various orientations affect the spreading trend of the plastic zone and the blocking strength of graphene to dislocation. For the composite with the graphene orientations of 45° and 0°, the interaction between graphene and dislocation causes the number of dislocations to increase. Additionally, the plastic zone of the composite with the graphene orientation of 45° is tangent to two symmetrical graphene sheets. For the composite with the graphene orientation of 90°, the interaction between graphene and dislocation shortens the total length of the dislocation line, and the volume shrinkage of plastic zone is most significant after indenter retraction. Here, the hardness is also calculated to quantitatively evaluate the influence of graphene orientation on the mechanical properties of graphene/aluminum matrix composite. The hardness of the composite with the graphene orientation of 45° is highest, which is due to the decrease of the volume of the plastic zone and the increase of dislocation number. The decrease of the hardness of the composite with the graphene orientation of 90° is attributed to the reduction of dislocation number in the plastic zone. However, for the composite with the graphene orientation of 0°, the interaction between graphene and dislocation results in the softening effect, because of a wide range of elastic deformation in the graphene plane. The study can provide a certain theoretical guidance for designing and preparing the high-performance graphene/metal matrix composites.

Keywords:

Authors and contacts

College of Materials Science and Engineering, Xi’an Shiyou University, Xi’an 710065, China

Corresponding author: Song Hai-Yang, hysong@xsyu.edu.cn ; An Min-Rong, amr_lr@126.com ;

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11572259), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2018JM1013), the Provincial Superiority Discipline of Materials Science and Engineering of Xi’an Shiyou University, China (Grant No. YS37020203), and the Program for Graduate Innovation Fund of Xi’an Shiyou University, China (Grant No. YCS18211006)

FullText HTML : translate this paragraph

References

[1]	Miracle D B 2005 Compos. Sci. Technol. 65 2526 Google Scholar
[2]	Tjong S C 2013 Mater. Sci. Eng., R 74 281 Google Scholar
[3]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666 Google Scholar
[4]	范冰冰, 郭焕焕, 李稳, 贾瑜, 张锐 2013 物理学报 62 148101 Google Scholar Fan B B, Guo H H, Li W, Jia Y, Zhang R 2013 Acta Phys. Sin. 62 148101 Google Scholar
[5]	Zhong T, Li J, Zhang K 2019 J. Appl. Phys. 125 175110 Google Scholar
[6]	Kim Y, Lee J, Yeom M S, Shin J W, Kim H, Cui Y, Kysar J W, Hone J, Jung Y, Jeon S, Han S M 2013 Nat. Commun. 4 2114 Google Scholar
[7]	Bartolucci S F, Paras J, Rafiee M A, Rafiee J, Lee S, Kapoor D, Koratkar N 2011 Mater. Sci. Eng., A 528 7933 Google Scholar
[8]	Ovid’ko I A, Sheinerman A G 2014 J. Phys. D: Appl. Phys. 47 495302 Google Scholar
[9]	Li Z, Guo Q, Li Z, Fan G, Xiong D B, Su Y, Zhang J, Zhang D 2015 Nano Lett. 15 8077 Google Scholar
[10]	Zhao L, Guo Q, Li Z, Xiong D B, Osovski S, Su Y, Zhang D 2019 Int. J. Plast. 116 265 Google Scholar
[11]	马通, 谢红献 2020 物理学报 69 130202 Google Scholar Ma T, Xian H X 2020 Acta Phys. Sin. 69 130202 Google Scholar
[12]	Lyu G J, Qiao J C, Yao Y, Pelletier J M, Rodney D, Morthomas J, Fusco C 2020 Scr. Mater. 174 39 Google Scholar
[13]	Zhou X, Bu W, Song S, Sansoz F, Huang X 2019 Mater. Des. 182 108093 Google Scholar
[14]	Du Y, Zhou Q, Jia Q, Shi Y, Wang H, Wang J 2020 Mater. Res. Lett. 8 357 Google Scholar
[15]	Charleston J, Agrawal A, Mirzaeifar R 2020 Comput. Mater. Sci. 178 109621 Google Scholar
[16]	Weng S, Ning H, Fu T, Hu N, Zhao Y, Huang C, Peng X 2018 Sci. Rep. 8 3089 Google Scholar
[17]	Shuang F, Aifantis K E 2020 Scr. Mater. 181 70 Google Scholar
[18]	Plimpton S 1995 J. Comput. Phys. 117 1 Google Scholar
[19]	Zha X H, Zhang R Q, Lin Z 2014 J. Chem. Phys. 141 064705 Google Scholar
[20]	Lee Y, Park J Y, Kim S Y, Jun S, Im S 2005 Mech. Mater. 37 1035 Google Scholar
[21]	Mishin Y, Farkas D, Mehl M J, Papaconstantopoulos D A 1999 Phys. Rev. B 59 3393 Google Scholar
[22]	Stuart S J, Tutein A B, Harrison J A 2000 J. Chem. Phys. 112 6472 Google Scholar
[23]	Silvestre N, Faria B, Canongia Lopes J N 2014 Compos. Sci. Technol. 90 16 Google Scholar
[24]	Zhou X, Liu X, Lei J, Yang Q 2020 Comput. Mater. Sci. 172 109342 Google Scholar
[25]	Stukowski A 2010 Model. Simul. Mater. Sci. Eng. 18 015012 Google Scholar
[26]	Faken D, Jónsson H 1994 Comput. Mater. Sci. 2 279 Google Scholar
[27]	Stukowski A, Bulatov V V, Arsenlis A 2012 Model. Simul. Mater. Sci. Eng. 20 085007 Google Scholar
[28]	Remington T P, Ruestes C J, Bringa E M, Remington B A, Lu C H, Kad B, Meyers M A 2014 Acta Mater. 78 378 Google Scholar
[29]	Jiao S, Tu W, Zhang P, Zhang W, Qin L, Sun Z, Chen J 2018 Comput. Mater. Sci. 143 384 Google Scholar
[30]	Chang S W, Nair A K, Buehler M J 2013 Philos. Mag. Lett. 93 196 Google Scholar
[31]	Mortazavi B, Rémond Y, Ahzi S, Toniazzo V 2012 Comput. Mater. Sci. 53 298 Google Scholar
[32]	Gao Y, Ruestes C J, Tramontina D R, Urbassek H M 2015 J. Mech. Phys. Solids 75 58 Google Scholar
[33]	李锐, 刘腾, 陈翔, 陈思聪, 符义红, 刘琳 2018 物理学报 67 190202 Google Scholar Li R, Liu T, Chen X, Chen S C, Fu Y H, Liu L 2018 Acta Phys. Sin. 67 190202 Google Scholar
[34]	Taylor G I 1934 Proc. R. Soc. London, Ser. A 145 388 Google Scholar
[35]	Bagheripoor M, Klassen R 2020 Mech. Mater. 143 103311 Google Scholar
[36]	Vardanyan V H, Urbassek H M 2019 Comput. Mater. Sci. 170 109158 Google Scholar

Cited By

图 1 (a)纯铝的初始模型; 石墨烯的嵌入方位分别为(b) 90°, (c) 45°和(d) 0°的Gr/Al复合材料的初始模型, 其中蓝色原子为对称的石墨烯片, 绿色原子为铝基体

Figure 1. (a) Initial model of the pure Al; initial model of the Gr/Al composites with graphene orientations of (b) 90°, (c) 45°, and (d) 0°, where blue atoms represent symmetrical graphene sheets and green atoms are Al matrix.

DownLoad: Full-Size Img PowerPoint

图 2 加载过程中, 纯铝和Gr/Al复合材料的压痕力与压痕深度的关系

Figure 2. Relationship between indentation force and indentation depth of the pure Al and the Gr/Al composites during the loading stage.

DownLoad: Full-Size Img PowerPoint

图 3 加载过程中, 纯铝和Gr/Al复合材料在特征点b—f的位错线分布图

Figure 3. Dislocation line distribution diagram of the pure Al and the Gr/Al composites at the characteristic points b–f during the loading stage.

DownLoad: Full-Size Img PowerPoint

图 4 (a)棱柱形位错环的原子结构图; (b)—(d) Gr/Al复合材料在石墨烯嵌入位向分别为(b) 90°, (c) 45°和(d) 0°, 压痕深度分别为(b) 1.75 nm, (c) 1.59 nm和(d) 1.59 nm时的位错线分布和石墨烯的表面起伏情况

Figure 4. (a) Atomic snapshot of prismatic dislocation loop; (b)–(d) dislocation line distribution of Gr/Al composites and in-plane height profile of graphene at the indentation depth of (b) 1.75 nm, (c) 1.59 nm, and (d) 1.59 nm, with graphene orientations of (b) 90°, (c) 45°, and (d) 0°.

DownLoad: Full-Size Img PowerPoint

图 5 (a)卸载过程中, 纯铝和Gr/Al复合材料的压痕力与压痕深度的关系; (b) 卸载过程中, 纯铝和Gr/Al复合材料的总位错线长度的演化

Figure 5. (a) Relationship between indentation force and indentation depth of the pure Al and the Gr/Al composites during the unloading stage; (b) evolution of total dislocation length of the pure Al and the Gr/Al composites during the unloading stage.

DownLoad: Full-Size Img PowerPoint

图 6 卸载过程中, 纯铝和Gr/Al复合材料在不同压痕深度的位错线分布图

Figure 6. Dislocation line distribution diagram of the pure Al and the Gr/Al composites at various depths during the unloading stage.

DownLoad: Full-Size Img PowerPoint

图 7 纯铝和Gr/Al复合材料在压痕深度3.50和0.00 nm时的微结构, 蓝色虚线表示塑性区

Figure 7. Microstructures of the pure Al and the Gr/Al composites at indentation depth 3.50 and 0.00 nm, where the blue dotted line indicates the plastic zone.

DownLoad: Full-Size Img PowerPoint

图 8 Gr/Al复合材料的硬度随石墨烯嵌入方位的变化

Figure 8. Relationship between the hardness of Gr/Al composites and different orientations of graphene.

DownLoad: Full-Size Img PowerPoint

[1]	Miracle D B 2005 Compos. Sci. Technol. 65 2526 Google Scholar
[2]	Tjong S C 2013 Mater. Sci. Eng., R 74 281 Google Scholar
[3]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666 Google Scholar
[4]	范冰冰, 郭焕焕, 李稳, 贾瑜, 张锐 2013 物理学报 62 148101 Google Scholar Fan B B, Guo H H, Li W, Jia Y, Zhang R 2013 Acta Phys. Sin. 62 148101 Google Scholar
[5]	Zhong T, Li J, Zhang K 2019 J. Appl. Phys. 125 175110 Google Scholar
[6]	Kim Y, Lee J, Yeom M S, Shin J W, Kim H, Cui Y, Kysar J W, Hone J, Jung Y, Jeon S, Han S M 2013 Nat. Commun. 4 2114 Google Scholar
[7]	Bartolucci S F, Paras J, Rafiee M A, Rafiee J, Lee S, Kapoor D, Koratkar N 2011 Mater. Sci. Eng., A 528 7933 Google Scholar
[8]	Ovid’ko I A, Sheinerman A G 2014 J. Phys. D: Appl. Phys. 47 495302 Google Scholar
[9]	Li Z, Guo Q, Li Z, Fan G, Xiong D B, Su Y, Zhang J, Zhang D 2015 Nano Lett. 15 8077 Google Scholar
[10]	Zhao L, Guo Q, Li Z, Xiong D B, Osovski S, Su Y, Zhang D 2019 Int. J. Plast. 116 265 Google Scholar
[11]	马通, 谢红献 2020 物理学报 69 130202 Google Scholar Ma T, Xian H X 2020 Acta Phys. Sin. 69 130202 Google Scholar
[12]	Lyu G J, Qiao J C, Yao Y, Pelletier J M, Rodney D, Morthomas J, Fusco C 2020 Scr. Mater. 174 39 Google Scholar
[13]	Zhou X, Bu W, Song S, Sansoz F, Huang X 2019 Mater. Des. 182 108093 Google Scholar
[14]	Du Y, Zhou Q, Jia Q, Shi Y, Wang H, Wang J 2020 Mater. Res. Lett. 8 357 Google Scholar
[15]	Charleston J, Agrawal A, Mirzaeifar R 2020 Comput. Mater. Sci. 178 109621 Google Scholar
[16]	Weng S, Ning H, Fu T, Hu N, Zhao Y, Huang C, Peng X 2018 Sci. Rep. 8 3089 Google Scholar
[17]	Shuang F, Aifantis K E 2020 Scr. Mater. 181 70 Google Scholar
[18]	Plimpton S 1995 J. Comput. Phys. 117 1 Google Scholar
[19]	Zha X H, Zhang R Q, Lin Z 2014 J. Chem. Phys. 141 064705 Google Scholar
[20]	Lee Y, Park J Y, Kim S Y, Jun S, Im S 2005 Mech. Mater. 37 1035 Google Scholar
[21]	Mishin Y, Farkas D, Mehl M J, Papaconstantopoulos D A 1999 Phys. Rev. B 59 3393 Google Scholar
[22]	Stuart S J, Tutein A B, Harrison J A 2000 J. Chem. Phys. 112 6472 Google Scholar
[23]	Silvestre N, Faria B, Canongia Lopes J N 2014 Compos. Sci. Technol. 90 16 Google Scholar
[24]	Zhou X, Liu X, Lei J, Yang Q 2020 Comput. Mater. Sci. 172 109342 Google Scholar
[25]	Stukowski A 2010 Model. Simul. Mater. Sci. Eng. 18 015012 Google Scholar
[26]	Faken D, Jónsson H 1994 Comput. Mater. Sci. 2 279 Google Scholar
[27]	Stukowski A, Bulatov V V, Arsenlis A 2012 Model. Simul. Mater. Sci. Eng. 20 085007 Google Scholar
[28]	Remington T P, Ruestes C J, Bringa E M, Remington B A, Lu C H, Kad B, Meyers M A 2014 Acta Mater. 78 378 Google Scholar
[29]	Jiao S, Tu W, Zhang P, Zhang W, Qin L, Sun Z, Chen J 2018 Comput. Mater. Sci. 143 384 Google Scholar
[30]	Chang S W, Nair A K, Buehler M J 2013 Philos. Mag. Lett. 93 196 Google Scholar
[31]	Mortazavi B, Rémond Y, Ahzi S, Toniazzo V 2012 Comput. Mater. Sci. 53 298 Google Scholar
[32]	Gao Y, Ruestes C J, Tramontina D R, Urbassek H M 2015 J. Mech. Phys. Solids 75 58 Google Scholar
[33]	李锐, 刘腾, 陈翔, 陈思聪, 符义红, 刘琳 2018 物理学报 67 190202 Google Scholar Li R, Liu T, Chen X, Chen S C, Fu Y H, Liu L 2018 Acta Phys. Sin. 67 190202 Google Scholar
[34]	Taylor G I 1934 Proc. R. Soc. London, Ser. A 145 388 Google Scholar
[35]	Bagheripoor M, Klassen R 2020 Mech. Mater. 143 103311 Google Scholar
[36]	Vardanyan V H, Urbassek H M 2019 Comput. Mater. Sci. 170 109158 Google Scholar

[1]	Liu Qing-Yang, Xu Qing-Song, Li Rui. Effect of N-doping on tribological properties of graphene by molecular dynamics simulation. Acta Physica Sinica, 2022, 71(14): 146801. doi: 10.7498/aps.71.20212309
[2]	Ming Zhi-Fei, Song Hai-Yang, An Min-Rong. Mechanical behavior of graphene magnesium matrix composites based on molecular dynamics simulation. Acta Physica Sinica, 2022, 71(8): 086201. doi: 10.7498/aps.71.20211753
[3]	Chen Jing-Jing, Qiu Xiao-Lin, Li Ke, Zhou Dan, Yuan Jun-Jun. Mechanical performance analysis of nanocrystalline CoNiCrFeMn high entropy alloy: atomic simulation method. Acta Physica Sinica, 2022, 71(19): 199601. doi: 10.7498/aps.71.20220733
[4]	Li Xing-Xin, Li Si-Ping. Manipulations on mechanical properties of multilayer folded graphene by annealing temperature: a molecular dynamics simulation study. Acta Physica Sinica, 2020, 69(19): 196102. doi: 10.7498/aps.69.20200836
[5]	Li Rui, Liu Teng, Chen Xiang, Chen Si-Cong, Fu Yi-Hong, Liu Lin. Influence of interface structure on nanoindentation behavior of Cu/Ni multilayer film: Atomic scale simulation. Acta Physica Sinica, 2018, 67(19): 190202. doi: 10.7498/aps.67.20180958
[6]	Yang Wen-Long, Han Jun-Sheng, Wang Yu, Lin Jia-Qi, He Guo-Qiang, Sun Hong-Guo. Molecular dynamics simulation on the glass transition temperature and mechanical properties of polyimide/functional graphene composites. Acta Physica Sinica, 2017, 66(22): 227101. doi: 10.7498/aps.66.227101
[7]	Li Yan-Ru, He Qiu-Xiang, Wang Fang, Xiang Lang, Zhong Jian-Xin, Meng Li-Jun. Dynamical evolution study of metal nanofilms on graphite substrates. Acta Physica Sinica, 2016, 65(3): 036804. doi: 10.7498/aps.65.036804
[8]	Wang Xiao-Yuan, Zhao Feng-Peng, Wang Jie, Yan Ya-Bin. First-principle studies of mechanical, electronic properties and strain engineering of metal-organic framework. Acta Physica Sinica, 2016, 65(17): 178105. doi: 10.7498/aps.65.178105
[9]	Lin Jia-Qi, Li Xiao-Kang, Yang Wen-Long, Sun Hong-Guo, Xie Zhi-Bin, Xiu Han-jiang, Lei Qing-Quan. Molecular dynamics simulation study on the structure and mechanical properties of polyimide/KTa0.5Nb0.5O3 nanoparticle composites. Acta Physica Sinica, 2015, 64(12): 126202. doi: 10.7498/aps.64.126202
[10]	Zheng Bo-Yu, Dong Hui-Long, Chen Fei-Fan. Characterization of thermal conductivity for GNR based on nonequilibrium molecular dynamics simulation combined with quantum correction. Acta Physica Sinica, 2014, 63(7): 076501. doi: 10.7498/aps.63.076501
[11]	Hu Xing-Jian, Zheng Bai-Lin, Hu Teng-Yue, Yang Biao, He Peng-Fei, Yue Zhu-Feng. Nanoindentation simulation of Ni-base single-crystal superalloy with the consideration of interface effect. Acta Physica Sinica, 2014, 63(17): 176201. doi: 10.7498/aps.63.176201
[12]	Li Lin, Wang Xuan, Sun Wei-Feng, Lei Qing-Quan. Molecular dynamics simulation of polyethylene/silver-nanoparticle composites. Acta Physica Sinica, 2013, 62(10): 106201. doi: 10.7498/aps.62.106201
[13]	Sun Wei-Feng, Wang Xuan. Molecular dynamics simulation study of polyimide/copper-nanoparticle composites. Acta Physica Sinica, 2013, 62(18): 186202. doi: 10.7498/aps.62.186202
[14]	Song Hai-Yang, Li Yu-Longi. The effects of stacking fault and temperature on deformation mechanism of nanocrystalline Mg. Acta Physica Sinica, 2012, 61(22): 226201. doi: 10.7498/aps.61.226201
[15]	Wang Wei-Dong, Hao Yue, Ji Xiang, Yi Cheng-Long, Niu Xiang-Yu. Relaxation properties of graphene nanoribbons at different ambient temperatures: a molecular dynamics study. Acta Physica Sinica, 2012, 61(20): 200207. doi: 10.7498/aps.61.200207
[16]	Li Qing-Kun, Sun Yi, Zhou Yu, Zeng Fan-Lin. First principles study on the structure and mechanical properties of hcp-C3 carbon bulk ring. Acta Physica Sinica, 2012, 61(4): 043103. doi: 10.7498/aps.61.043103
[17]	Quan Wei-Long, Li Hong-Xuan, Ji Li, Zhao Fei, Du Wen, Zhou Hui-Di, Chen Jian-Min. Molecular dynamical simulation on the mechanical property of hydrogenated diamond-like carbon films. Acta Physica Sinica, 2010, 59(8): 5687-5691. doi: 10.7498/aps.59.5687
[18]	Wang Hua-Tao, Qin Zhao-Dong, Ni Yu-Shan, Zhang Wen. Multi-scale simulation of the deformation in nano-indentation under different crystal orientations. Acta Physica Sinica, 2009, 58(2): 1057-1063. doi: 10.7498/aps.58.1057
[19]	Xie Fang, Zhu Ya-Bo, Zhang Zhao-Hui, Zhang Lin. Molecular dynamics simulation of multi-wall carbon nanotube oscillators. Acta Physica Sinica, 2008, 57(9): 5833-5837. doi: 10.7498/aps.57.5833
[20]	Li Rui, Hu Yuan-Zhong, Wang Hui, Zhang Yu-Jun. Molecular dynamics simulation of motion of single-walled carbon nanotubes on graphite substrate. Acta Physica Sinica, 2006, 55(10): 5455-5459. doi: 10.7498/aps.55.5455

Catalog

Vol. 70, Issue 6 - 2021-03-20

Metrics

Abstract views: 6497
PDF Downloads: 167
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板