Atomistic modeling of mechanical properties of polycrystalline graphene

Nanotechnology

Volumn 25, Issue 21, 2014, Pages

  Mortazavi, Bohayra ^a   Cuniberti, Gianaurelio ^a,b  

^a DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^b CENTER FOR ADVANCING ELECTRONICS DRESDEN CFAED   (Germany)

Author keywords

mechanical properties; molecular dynamics; polycrystalline graphene

Indexed keywords

ELASTIC MODULI; GRAIN SIZE AND SHAPE; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; TENSILE STRENGTH;

ATOMISTIC MODELING; ELASTIC MODULUS VALUES; GRAIN SIZE; GRAPHENE SHEETS; MECHANICAL RESPONSE; MOLECULAR DYNAMICS SIMULATIONS; POLYCRYSTALLINE GRAPHENE; ULTRA-FINE-GRAINED;

GRAPHENE;

EID: 84899824880     PISSN: 09574484     EISSN: 13616528     Source Type: Journal    
DOI: 10.1088/0957-4484/25/21/215704     Document Type: Article

References (34)

1. Novoselov K S et al 2004 Electric field effect in atomically thin carbon films Science 306 666-9
2. Novoselov K S et al 2005 Two-dimensional atomic crystals Proc. Nat. Acad. Sci. 102 10451-3
3. Zhang Y B, Tan Y W, Stormer H L and Kim P 2005 Experimental observation of quantum hall effect and Berry's phase in graphene Nature 438 201-4
4. Geim A K and Novoselov K S 2007 The rise of graphene Nat. Mater. 6 183-91
5. Ghosh S et al 2010 Dimensional crossover of thermal transport in few-layer graphene Nat. Mater. 9 555-8
6. Lee C, Wei X, Kysar J W and Hone J 2008 Measurement of the elastic properties and intrinsic strength of monolayer graphene Science 321 385-8
7. Williams J R, DiCarlo L and Marcus C M 2007 Quantum hall effect in a gate-controlled pn junction of graphene Science 317 638-41
8. Stankovich S et al 2006 Graphene-based composite materials Nature 442 282-6
9. Mortazavi B and Ahzi S 2012 Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene Solid State Commun. 152 1503-7
10. Shahil K M F and Balandin A A 2012 Graphene-multilayer graphene nanocomposites as highly efficient thermal interface materials Nano Lett. 12 861-7
11. Mortazavi B, Benzerara O, Meyer H, Bardon J and Ahzi S 2013 Combined molecular dynamics-finite element multiscale modeling of thermal conduction in graphene epoxy nanocomposites Carbon 60 356-65
12. Banhart F, Kotakoski J and Krasheninnikov A V 2011 Structural defects in graphene ACS Nano 5 26-41
13. Reina A, Jia X, Ho J, Nezich D, Son H, Bulovic V, Dresselhaus M S and Kong J 2009 Large area, few-layer graphene films on arbitrary substrates by chemical vapor deposition Nano Lett. 9 30-5
14. Song Z, Artyukhov V I, Yakobson B I and Xu Z 2013 Pseudo hall-petch strength reduction in polycrystalline graphene Nano Lett. 13 1829-33
15. Huang P Y et al 2011 Grains and grain boundaries in single-layer graphene atomic patchwork quilts Nature 469 389-92
16. Ruiz-Vargas C S et al 2011 Softened elastic response and unzipping in chemical vapor deposition graphene membranes Nano Lett. 11 2259-63
17. Lee G W et al 2013 High-strength chemical-vapor-deposited graphene and grain boundaries Science 340 1073-6
18. Malola S, Hakkinen H and Koskinen P 2010 Structural, chemical, and dynamical trends in graphene grain boundaries Phys. Rev. 81 165447
19. Liu Y and Yakobson B I 2010 Cones, pringles, and grain boundary landscapes in graphene topology Nano Lett. 10 2178-83
20. Jhon Y I, Zhu S E, Ahn J H and Jhon M S 2012 The mechanical responses of tilted and non-tilted grain boundaries in graphene Carbon 50 3708 -16
21. Grantab R, Shenoy V B and Ruoff R S 2010 Anomalous strength characteristics of tilt grain boundaries in graphene Science 330 946-8
22. Zhang J, Zhao J and Lu J 2012 Intrinsic strength and failure behaviors of graphene grain boundaries ACS Nano 6 2704-11
23. Yi L, Yin Z, Zhang Y and Chang T 2013 A theoretical evaluation of the temperature and strain-rate dependent fracture strength of tilt grain boundaries in graphene Carbon 51 373-80
24. Kotakoski J and Meyer J C 2012 Mechanical properties of polycrystalline graphene based on a realistic atomistic model Phys. Rev. 85 195447
25. Plimpton S 1995 Fast parallel algorithms for short-range molecular dynamics J. Comp. Phys. 117 1-19
26. Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B and Sinnott S B 2002 A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons J. Phys. Condens. Matter 14 783-802
27. Lindsay L and Broido D A 2010 Optimized tersoff and brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene Phys. Rev. 82 205441
28. Tersoff J 1988 New empirical approach for the structure and energy of covalent systems Phys. Rev. 37 6991-7000
29. Tersoff J 1988 Empirical interatomic potential for carbon, with applications to amorphous carbon Phys. Rev. Lett. 61 2879-82
30. Pei Q X, Zhang Y W and Shenoy V B 2010 A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene Carbon 48 898-904
31. Stuart S J, Tutein A B and Harrison J A 2000 A reactive potential for hydrocarbons with intermolecular interactions J. Chem. Phys. 112 6472
32. Ni Z, Bu H, Zou M, Yi H, Bi K and Chen Y 2010 Anisotropic mechanical properties of graphene sheets from molecular dynamics Physica 405 1301-6
33. Mortazavi B and Azi S 2013 Thermal conductivity and tensile response of defective graphene: a molecular dynamics study Carbon 63 460-70
34. Kim K, Lee Z, Regan W, Kisielowski C, Crommie M F and Zettl A 2011 Grain boundary mapping in polycrystalline graphene ACS Nano 5 2142-6