Long-term dynamic stability of discrete dislocations in graphene at finite temperature

International Journal of Fracture

Volumn 166, Issue 1-2, 2010, Pages 215-223

  Ariza, M P ^a   Ortiz, M ^b   Serrano, R ^a  

^a UNIVERSIDAD DE SEVILLA   (Spain)

^b California Institute of Technology   (United States)

Author keywords

Discrete dislocations; Dynamic stability; Finite temperature; Graphene; Molecular dynamics

Indexed keywords

BOND ORDERS; CORE STRUCTURE; DISCRETE DISLOCATION THEORY; DISCRETE DISLOCATIONS; DYNAMIC STABILITY; DYNAMICAL STABILITY; FINITE TEMPERATURES; GRAPHENES; INITIAL CONDITIONS; LONG TERM DYNAMICS; MOLECULAR DYNAMICS CALCULATION; PARALLEL SIMULATOR; QUADRUPOLE CONFIGURATION; SANDIA NATIONAL LABORATORIES;

DYNAMICS; GRAPHENE; STABILITY;

MOLECULAR DYNAMICS;

EID: 77956393763     PISSN: 03769429     EISSN: 15732673     Source Type: Journal    
DOI: 10.1007/s10704-010-9527-0     Document Type: Conference Paper

References (41)

1. T Aizawa R Souda S Otani Y Ishizawa C Oshima 1990 Bond softening in monolayer graphite formed on transition-metal carbide surfaces Phys Rev B 42 18 11469 11478 1:CAS:528:DyaK3MXhtV2gtLo%3D 10.1103/PhysRevB.42.11469 1990PhRvB..4211469A
2. MP Ariza M Ortiz 2005 Discrete crystal elasticity and discrete dislocations in crystals Arch Ration Mech Anal 178 149 226 1115.74012 10.1007/s00205-005-0391-4 2186424
3. MP Ariza M Ortiz 2010 Discrete dislocations in graphene J Mech Phys Solids 58 5 710 734 1:CAS:528:DC%2BC3cXksVemsLs%3D 10.1016/j.jmps.2010.02.008 2010JMPSo..58..710A
4. Babuska I, Vitasek E, Kroupa F (1960) Some applications of the discrete fourier transform to problems of crystal lattice deformation, parts i and ii. Czech J Phys B 10(6/7):419-427, 488-504
5. Y Baskin L Meyer 1955 Lattice constants of graphite at low temperatures Phys Rev 100 2 544 1:CAS:528:DyaG28XhvVKnsA%3D%3D 10.1103/PhysRev.100.544 1955PhRv..100..544B
6. DW Brenner 1990 Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films Phys Rev B 42 15 9458 9471 1:CAS:528:DyaK3MXltlSntw%3D%3D 10.1103/PhysRevB.42.9458 1990PhRvB..42.9458B
7. JS Bunch AM van der Zande SS Verbridge IW Frank DM Tanenbaum JM Parpia HG Craighead PL McEuen 2007 Electromechanical resonators from graphene sheets Science 315 5811 490 493 1:CAS:528:DC%2BD2sXotFCjtw%3D%3D 10.1126/science. 1136836 2007Sci...315..490B 17255506
8. AH Castro Neto F Guinea NMR Peres KS Novoselov AK Geim 2009 The electronic properties of graphene Rev Mod Phys 81 1 109 1:CAS:528: DC%2BD1MXksVamsLY%3D 10.1103/RevModPhys.81.109 2009RvMP...81..109C
9. DC Elias RR Nair TMG Mohiuddin SV Morozov P Blake MP Halsall AC Ferrari DW Boukhvalov MI Katsnelson AK Geim KS Novoselov 2009 Control of graphene's properties by reversible hydrogenation: evidence for graphane Science 323 610 1:CAS:528:DC%2BD1MXhtVOgurc%3D 10.1126/science.1167130 2009Sci...323..610E 19179524
10. JL Ericksen 1979 On the symmetry of deformable crystrals Arch Ration Mech Anal 72 1 13 0439.20031 10.1007/BF00250733 540218
11. CP Ewels MI Heggie PR Briddon 2002 Adatoms and nanoengineering of carbon Chem Phys Lett 351 178 182 1:CAS:528:DC%2BD38XktFWgtA%3D%3D 10.1016/S0009- 2614(01)01371-9 2002CPL...351..178E
12. LA Falkovsky 2008 Symmetry constraints on phonon dispersion in graphene Phys Lett A 372 31 5189 5192 1:CAS:528:DC%2BD1cXosVGgs70%3D 10.1016/j.physleta. 2008.05.085 2008PhLA..372.5189F
13. MS Fuhrer CN Lau AH MacDonald 2010 Graphene: materially better carbon MRS Bull 35 4 289 295 1:CAS:528:DC%2BC3cXmtVeqt78%3D
14. R Gallego M Ortiz 1993 A harmonic/anharmonic energy partition method for lattice statics computations Modell Simul Mater Sci Eng 1 417 436 10.1088/0965-0393/1/4/006 1993MSMSE...1..417G
15. AK Geim 2009 Graphene: status and prospects Science 324 1530 1:CAS:528:DC%2BD1MXnsFOrsLk%3D 10.1126/science.1158877 2009Sci...324.1530G 19541989
16. AK Geim KS Novoselov 2007 The rise of graphene Nature Mater 6 3 183 191 1:CAS:528:DC%2BD2sXit1Khtrg%3D 10.1038/nmat1849 2007NatMa...6..183G
17. A Grüneis R Saito T Kimura LG Cançado MA Pimenta A Jorio AG Souza Filho G Dresselhaus MS Dresselhaus 2002 Determination of two-dimensional phonon dispersion relation of graphite by raman spectroscopy Phys Rev B 65 15 155405 10.1103/PhysRevB.65.155405 2002PhRvB..65o5405G
18. A Hashimoto K Suenaga A Gloter K Urita S Iijima 2004 Direct evidence for atomic defects in graphene layers Nature 430 870 1:CAS:528:DC%2BD2cXmslCmsr4%3D 10.1038/nature02817 2004Natur.430..870H 15318216
19. BW Jeong J Ihm GD Lee 2008 Stability of dislocation defect with two pentagon-heptagon pairs in graphene Phys Rev B 78 16 165403 10.1103/PhysRevB.78. 165403 2008PhRvB..78p5403J
20. E Kaxiras KC Pandey 1988 Energetics of defects and diffusion mechanisms in graphite Phys Rev Lett 61 23 2693 2696 1:CAS:528:DyaL1MXhtVait7c%3D 10.1103/PhysRevLett.61.2693 1988PhRvL..61.2693K 10039198
21. L Li S Reich J Robertson 2005 Defect energies of graphite: density-functional calculations Phy Rev B 72 184109 10.1103/PhysRevB.72.184109 2005PhRvB..72r4109L
22. JH Los LM Ghiringhelli EJ Meijer A Fasolino 2005 Improved long-range reactive bond-order potential for carbon. i. construction Phys Rev B 72 214102 10.1103/PhysRevB.72.214102 2005PhRvB..72u4102L
23. JC Meyer AK Geim MI Katsnelson KS Novoselov TJ Booth S Roth 2007 The structure of suspended graphene sheets Nature 446 60 1:CAS:528: DC%2BD2sXit1arsLs%3D 10.1038/nature05545 2007Natur.446...60M 17330039
24. JC Meyer C Kisielowski R Erni MD Rossell MF Crommie A Zettl 2008 Direct imaging of lattice atoms and topological defects in graphene membranes Nano Lett 8 11 3582 3586 1:CAS:528:DC%2BD1cXnsVehs7o%3D 10.1021/nl801386m 2008NanoL...8.3582M 18563938
25. N Mounet N Marzari 2005 First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives Phys Rev B 71 205214 10.1103/PhysRevB.71.205214 2005PhRvB..71t5214M
26. Mura T (1987) Micromechanics of defects in solids. Kluwer, Boston
27. KS Novoselov AK Geim SV Morozov D Jiang Y Zhang SV Dubonos IV Grigorieva A Firso 2004 Electric field effect in atomically thin carbon films Science 306 666 1:CAS:528:DC%2BD2cXos1Kqt70%3D 10.1126/science.1102896 2004Sci...306..666N 15499015
28. KS Novoselov AK Geim SV Morozov D Jiang MI Katsnelson IV Grigorieva SV Dubonos AA Firsov 2005 Two-dimensional gas of massless dirac fermions in graphene Nature 438 197 200 1:CAS:528:DC%2BD2MXhtF2nsrnI 10.1038/nature04233 2005Natur.438..197N 16281030
29. JF Nye 1953 Some geometrical relations in dislocated crystals Acta Metall 1 153 162 1:CAS:528:DyaG3sXjtVyrtQ%3D%3D 10.1016/0001-6160(53)90054-6
30. SJ Plimpton 1995 Fast parallel algorithms for short-range molecular dynamics J Comp Phys 117 1 19 0830.65120 1:CAS:528:DyaK2MXlt1ejs7Y%3D 10.1006/jcph.1995.1039 1995JCoPh.117....1P
31. A Ramasubramaniam MP Ariza M Ortiz 2007 A discrete mechanics approach to dislocation dynamics in bcc crystals J Mech Phys Solids 55 3 615 647 1173.74007 1:CAS:528:DC%2BD2sXosFGmtg%3D%3D 10.1016/j.jmps.2006.08.005 2293671 2007JMPSo..55..615R
32. GM Rutter JN Crain NP Guisinger T Li PN First JA Stroscio 2007 Scattering and interference in epitaxial graphene Science 317 5835 219 222 1:CAS:528:DC%2BD2sXnsFaqsbc%3D 10.1126/science.1142882 2007Sci...317..219R 17626878
33. PG Silvestrov KB Efetov 2007 Quantum dots in graphene Phys Rev Lett 98 016802 1:STN:280:DC%2BD2s7lvVGlsA%3D%3D 10.1103/PhysRevLett.98.016802 2007PhRvL..98a6802S 17358497
34. A Stone D Wales 1986 Theoretical studies of icosahedral c60 and some related species Chem Phys Lett 128 5-6 501 503 1:CAS:528:DyaL28XlsVSjs7k%3D 10.1016/0009-2614(86)80661-3 1986CPL...128..501S
35. SJ Stuart AB Tutein JA Harrison 2000 A reactive potential for hydrocarbons with intermolecular interactions J Chem Phys 112 14 6472 6486 1:CAS:528:DC%2BD3cXitFGgu74%3D 10.1063/1.481208 2000JChPh.112.6472S
36. K Suenaga H Wakabayashi M Koshino Y Sato K Urita S Iijima 2007 Imaging active topological defects in carbon nanotubes Nat Nanotechnol 2 358 360 1:CAS:528:DC%2BD2sXht1WgsbjE 10.1038/nnano.2007.141 2007NatNa...2..358S 18654307
37. RH Telling MI Heggie 2007 Radiation defects in graphite Philos Mag 87 31 4797 4846 1:CAS:528:DC%2BD2sXhtFeitbfP 10.1080/14786430701210023 2007PMag...87.4797T
38. J Tersoff 1988 New empirical approach for the structure and energy of covalent systems Phys Rev B 37 12 6991 7000 10.1103/PhysRevB.37.6991 1988PhRvB..37.6991T
39. VK Tewary B Yang 2009 Parametric interatomic potential for graphene Phys Rev B 79 7 075442 10.1103/PhysRevB.79.075442 2009PhRvB..79g5442T
40. L Wirtz A Rubio 2004 The phonon dispersion of graphite revisited Solid State Commun 131 3-4 141 152 1:CAS:528:DC%2BD2cXltF2gu7s%3D 10.1016/j.ssc.2004. 04.042 2004SSCom.131..141W
41. CH Xu CL Fu D Pedraza 1993 Simulations of point-defect properties in graphite by a tight-binding-force model Phy Rev B 48 18 13273 13279 1:CAS:528:DyaK2cXos1Kruw%3D%3D 10.1103/PhysRevB.48.13273 1993PhRvB..4813273X