-
The study of the evolution of grain boundary (GB) structures and the mechanisms of dislocation motion in graphene is crucial for uncovering the physical essence of its plastic deformation behavior. Currently, the dynamic behavior of graphene GBs under non-mechanical loads has been extensively explored; however, due to the inherent limitations of existing experimental conditions and simulation methods in terms of temporal and spatial scales, the dynamic evolution process of dislocations in graphene under mechanical tensile loads and their intrinsic correlation with plastic deformation remain poorly understood. In this work, a phase-field crystal (PFC) model based on classical density functional theory (DFT) was employed. By incorporating periodic density field variables, the model achieves cross-scale coupling between microscopic crystal structures and macroscopic diffusion time scales, enabling efficient simulation of long-term evolution processes. It is particularly well-suited for characterizing microscopic mechanisms involving complex defect evolution in graphene, such as dislocation glide and climb, as well as GB migration.
In this work, the complete deformation process—encompassing elastic response, elastic– plastic transition, plastic deformation, and fracture—of a graphene bicrystal system containing a GB loop under uniaxial tensile loading was simulated at the atomic scale. The transformation characteristics of 5|7 dislocation core structures and the topological evolution of the GB loop within the system were systematically investigated. Simulation results reveal that when the applied strain is below a critical value, the system exhibits the elastic response, characterized by a linear relationship between the average response strain and the applied strain. As the strain reaches the critical value, the 5|7 dislocations at the GB loop undergo transformation into 5|7|7|5 dislocations through C–C bond rotation. This transition is accompanied by a significant increase in the strain amplitude at the dislocation cores, marking the onset of plastic deformation. Beyond the critical strain, the system thus enters the plastic deformation stage, during which the GB loop exhibits three distinct types of evolutionary behavior: (1) alternating transformations between 5|7 and 5|7|7|5 dislocation structures driven by repeated C–C bond rotation; (2) a cyclic evolution of dislocations involving "pinning ⇌ mixed climb/glide motion", accompanied by energy fluctuations described as "energy storage– dissipation– restorage"; (3) dislocations remaining in a "pinned" state until stress concentration in their core regions initiates transgranular cracking, ultimately leading to ductile fracture of the system.
This study provides important theoretical insights into the physical mechanisms underlying the plastic deformation behavior of graphene.-
Keywords:
- Phase-field crystal model /
- Graphene /
- Grain-boundary /
- 5 | 7 dislocation
-
[1] Tiwari S K, Sahoo S, Wang N, Huczko A 2020 J. Sci.: Adv. Mater. Devices 5 10
[2] Slepchenkov M M, Glukhova O E 2019 Coatings 9 74
[3] Lherbier A, Dubois S M M, Declerck X, Niquet Y M, Roche S, Charlier J C 2012 Phys. Rev. B 86 75402
[4] Mortazavi B, Ahzi S 2013 Carbon 63 460
[5] Geim A K 2009 Science 324 1530
[6] Hansora D P, Shimpi N G, Mishra S 2015 JOM 67 2855
[7] Dervishi E, Ji Z, Htoon H, Sykora M, Doorn S K 2019 Nanoscale 11 16571
[8] Wong C H, Vijayaraghavan V 2012 Materials Science and Engineering: A 556 420
[9] He L, Guo S, Lei J, Sha Z, Liu Z 2014 Carbon 75 124
[10] Fu Y, Ragab T, Basaran C 2016 Comput. Mater. Sci. 124 142
[11] Zhang X, Zhang J, Yang M 2020 RSC Adv. 10 19254
[12] Gamboa-Suárez A, Seuret-Hernández H Y, Leyssale J M 2022 Carbon Trends 9 100197
[13] Zandiatashbar A, Lee G H, An S J, Lee S, Mathew N, Terrones M, Hayashi T, Picu C R, Hone J, Koratkar N 2014 Nat. Commun. 5 3186
[14] Cottrell A H, Bilby B A 1949 Proc. Phys. Soc. London, Sect. A 62 49
[15] Nabarro F R N 1952 Adv. Phys. 1 269
[16] Lehtinen O, Kurasch S, Krasheninnikov A V, Kaiser U 2013 Nat Commun 4 2098
[17] Warner J H, Margine E R, Mukai M, Robertson A W, Giustino F, Kirkland A I 2012 Science 337 209
[18] Gong C, Robertson A W, He K, Lee G D, Yoon E, Allen C S, Kirkland A I, Warner J H 2015 ACS Nano 9 10066
[19] Gong C, He K, Chen Q, Robertson A W, Warner J H 2016 ACS Nano 10 9165
[20] Yang Z, Huang Y, Ma F, Sun Y, Xu K, Chu P K 2015 Eur. Phys. J. B 88 135
[21] Grantab R, Shenoy V B, Ruoff R S 2010 Science 330 946
[22] Zhou W, Wang J, Lin B, Wang Z, Li J, Huang Z F 2019 Carbon 153 242[23] Gao F, Li H Q, Song Z, Zhao Y H 2024 Acta. Phys. Sin. 73 248101 (in Chinese)
[23] [高丰, 李欢庆, 宋卓, 赵宇宏 2024 物理学报 73 248101]
[24] Yang L, Liu J, Lin Y, Xu K, Cao X, Zhang Z, Wu J 2021 Chem. Mater. 33 8758
[25] Wu J, Gong H, Zhang Z, He J, Ariza P, Ortiz M, Zhang Z 2019 Appl. Mater. Today 15 34
[26] Liu J, Šesták P, Zhang Z, Wu J 2022 Mater. Today Nano 20 100245
[27] Yamanaka A, McReynolds K, Voorhees P W 2017 Acta Mater. 133 160
[28] Li J, Ni B, Zhang T, Gao H 2018 Journal of the Mechanics and Physics of Solids 120 36
[29] Qi Y, Krajewski P 2007 Acta Mater. 55 1555
[30] Elder K R, Grant M 2004 Phys. Rev. E 70 51605
[31] Elder K R, Katakowski M, Haataja M, Grant M 2002 Phys. Rev. Lett. 88 245701
[32] Swift J, Hohenberg P C 1977 Phys. Rev. A 15 319
[33] Huang Z F, Elder K R, Provatas N 2010 Phys. Rev. E 82 21605
[34] Elder K R, Provatas N, Berry J, Stefanovic P, Grant M 2007 Phys. Rev. B 75 64107
[35] Los J H, Zakharchenko K V, Katsnelson M I, Fasolino A 2015 Phys. Rev. B 91 45415
[36] Singh S K, Neek-Amal M, Peeters F M 2013 Phys. Rev. B 87 134103
[37] Stefanovic P, Haataja M, Provatas N 2006 Phys. Rev. Lett. 96 225504
[38] Tegze G, Bansel G, Tóth G I, Pusztai T, Fan Z, Gránásy L 2009 J. Comput. Phys. 228 1612
[39] Stefanovic P, Haataja M, Provatas N 2009 Phys. Rev. E 80 46107
[40] Heinonen V, Achim C V, Ala-Nissila T 2016 Phys. Rev. E 93 53003
[41] Zhou W Q 2019 Ph. D. Dissertation (Xi'an: Northwestern Polytechnical
[42] University) (in Chinese) [周文权 2019 博士学位论文学位论文 (西安： 西北工业大学)]
[43] Zhou W, Wang J, Wang Z, Huang Z F 2019 Phys. Rev. E 99 13302
[44] Taha D, Mkhonta S K, Elder K R, Huang Z F 2017 Phys. Rev. Lett. 118 255501
[45] Wei Y, Wu J, Yin H, Shi X, Yang R, Dresselhaus M 2012 Nat. Mater. 11 759
[46] Wu J, Wei Y 2013 J. Mech. Phys. Solids 61 1421[46] Liu T H, Pao C W, Chang C C 2012 Carbon 50 3465
[47] Li L, Reich S, Robertson J 2005 Phys. Rev. B 72 184109
[48] Kim Y, Ihm J, Yoon E, Lee G D 2011 Phys. Rev. B 84 75445
[49] Blaschke D N, Szajewski B A 2018 Philos. Mag. 98 2397
[50] Bonilla L L, Carpio A, Gong C, Warner J H 2015 Phys. Rev. B 92 155417
Metrics
- Abstract views: 88
- PDF Downloads: 5
- Cited By: 0
下载:
