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Volumn 26, Issue 26, 2015, Pages 1-10

Molecular dynamic study of the mechanical properties of two-dimensional titanium carbides Tin+1Cn (MXenes)

Author keywords

[No Author keywords available]

Indexed keywords

DEFORMATION; DISTRIBUTION FUNCTIONS; ELASTIC MODULI; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; TITANIUM; TITANIUM CARBIDE;

EID: 84931272353     PISSN: 09574484     EISSN: 13616528     Source Type: Journal    
DOI: 10.1088/0957-4484/26/26/265705     Document Type: Article
Times cited : (282)

References (44)
  • 3
    • 47749150628 scopus 로고    scopus 로고
    • Measurement of the elastic properties and intrinsic strength of monolayer graphene
    • Lee C, Wei X D, Kysar J W and Hone J 2008 Measurement of the elastic properties and intrinsic strength of monolayer graphene Science 321 385-8
    • (2008) Science , vol.321 , pp. 385-388
    • Lee, C.1    Wei, X.D.2    Kysar, J.W.3    Hone, J.4
  • 4
    • 84894262105 scopus 로고    scopus 로고
    • 25th anniversary article: MXenes: a new family of two-dimensional materials
    • Naguib M, Mochalin V N, Barsoum M W and Gogotsi Y 2014 25th anniversary article: MXenes: a new family of two-dimensional materials Adv. Mater. 26 992-1005
    • (2014) Adv. Mater. , vol.26 , pp. 992-1005
    • Naguib, M.1    Mochalin, V.N.2    Barsoum, M.W.3    Gogotsi, Y.4
  • 5
    • 84904989373 scopus 로고    scopus 로고
    • Ti3C2 MXene as a high capacity electrode material for metal (Li, Na, K, Ca) ion batteries
    • Er D, Li J, Naguib M, Gogotsi Y and Shenoy V B 2014 Ti3C2 MXene as a high capacity electrode material for metal (Li, Na, K, Ca) ion batteries ACS Appl. Mater. Interfaces 6 11173-9
    • (2014) ACS Appl. Mater. Interfaces , vol.6 , pp. 11173-11179
    • Er, D.1    Li, J.2    Naguib, M.3    Gogotsi, Y.4    Shenoy, V.B.5
  • 6
    • 84879918777 scopus 로고    scopus 로고
    • First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y = F and OH) all-2D semiconductor/metal contacts
    • Gan L-Y, Zhao Y-J, Huang D and Schwingenschlögl U 2013 First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y = F and OH) all-2D semiconductor/metal contacts Phys. Rev. B 87 245307
    • (2013) Phys. Rev. , vol.87
    • Gan, L.-Y.1    Zhao, Y.-J.2    Huang, D.3    Schwingenschlögl, U.4
  • 7
    • 84949114868 scopus 로고    scopus 로고
    • Investigations on V2C and V2CX2 (X = F, OH) monolayer as a promising anode material for Li ion batteries from first-principles calculations
    • Hu J, Xu B, Ouyang C, Yang S A and Yao Y 2014 Investigations on V2C and V2CX2 (X = F, OH) monolayer as a promising anode material for Li ion batteries from first-principles calculations J. Phys. Chem. C 118 24274-81
    • (2014) J. Phys. Chem. , vol.118 , pp. 24274-24281
    • Hu, J.1    Xu, B.2    Ouyang, C.3    Yang, S.A.4    Yao, Y.5
  • 9
    • 85011458741 scopus 로고    scopus 로고
    • First principles study of two-dimensional early transition metal carbides
    • Kurtoglu M, Naguib M, Gogotsi Y and Barsoum M W 2012 First principles study of two-dimensional early transition metal carbides MRS Commun. 2 133-7
    • (2012) MRS Commun. , vol.2 , pp. 133-137
    • Kurtoglu, M.1    Naguib, M.2    Gogotsi, Y.3    Barsoum, M.W.4
  • 10
    • 84875527476 scopus 로고    scopus 로고
    • Correlation effects and spin-orbit interactions in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n = 1, 2, 3)
    • Lane N J, Barsoum M W and Rondinelli J M 2013 Correlation effects and spin-orbit interactions in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n = 1, 2, 3) Europhys. Lett. 101 57004
    • (2013) Europhys. Lett. , vol.101 , Issue.5
    • Lane, N.J.1    Barsoum, M.W.2    Rondinelli, J.M.3
  • 11
    • 84861390192 scopus 로고    scopus 로고
    • Planar nano-block structures Tin+1Al0.5Cn and Tin+1Cn (n = 1, and 2) from MAX phases: Structural, electronic properties and relative stability from first principles calculations
    • Shein I R and Ivanovskii A L 2012 Planar nano-block structures Tin+1Al0.5Cn and Tin+1Cn (n = 1, and 2) from MAX phases: Structural, electronic properties and relative stability from first principles calculations Superlattices Microstruct. 52 147-57
    • (2012) Superlattices Microstruct. , vol.52 , pp. 147-157
    • Shein, I.R.1    Ivanovskii, A.L.2
  • 12
    • 84879856639 scopus 로고    scopus 로고
    • Hybrid density functional study of structural and electronic properties of functionalized Tin+1Xn (X = C, N) monolayers
    • Xie Y and Kent P R C 2013 Hybrid density functional study of structural and electronic properties of functionalized Tin+1Xn (X = C, N) monolayers Phys. Rev. B 87 235441
    • (2013) Phys. Rev. , vol.87
    • Xie, Y.1    Kent, P.R.C.2
  • 14
    • 79961020865 scopus 로고    scopus 로고
    • Mechanical properties of graphyne
    • Cranford S W and Buehler M J 2011 Mechanical properties of graphyne Carbon 49 4111-21
    • (2011) Carbon , vol.49 , pp. 4111-4121
    • Cranford, S.W.1    Buehler, M.J.2
  • 15
    • 71649103143 scopus 로고    scopus 로고
    • A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene
    • 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
    • (2010) Carbon , vol.48 , pp. 898-904
    • Pei, Q.X.1    Zhang, Y.W.2    Shenoy, V.B.3
  • 16
    • 79955539329 scopus 로고    scopus 로고
    • Molecular dynamics study of the effect of chemical functionalization on the elastic properties of graphene sheets
    • Zheng Q, Li Z, Geng Y, Wang S and Kim J-K 2010 Molecular dynamics study of the effect of chemical functionalization on the elastic properties of graphene sheets J. Nanosci. Nanotechnol. 10 7070-4
    • (2010) J. Nanosci. Nanotechnol. , vol.10 , pp. 7070-7074
    • Zheng, Q.1    Li, Z.2    Geng, Y.3    Wang, S.4    Kim J-K5
  • 17
    • 0037113645 scopus 로고    scopus 로고
    • Coalescence of fullerene cages: Topology, energetics, and molecular dynamics simulation
    • Zhao Y, Smalley R E and Yakobson B I 2002 Coalescence of fullerene cages: Topology, energetics, and molecular dynamics simulation Phys. Rev. B 66 195409
    • (2002) Phys. Rev. , vol.66
    • Zhao, Y.1    Smalley, R.E.2    Yakobson, B.I.3
  • 19
    • 47349097000 scopus 로고    scopus 로고
    • Modified embedded-atom method interatomic potentials for the Ti-C and Ti-N binary systems
    • Kim Y M and Lee B J 2008 Modified embedded-atom method interatomic potentials for the Ti-C and Ti-N binary systems Acta Mater. 56 3481-9
    • (2008) Acta Mater. , vol.56 , pp. 3481-3489
    • Kim, Y.M.1    Lee, B.J.2
  • 20
    • 1842558825 scopus 로고    scopus 로고
    • Titanium coverage on a single-wall carbon nanotube: molecular dynamics simulations
    • Oymak H and Erkoc F 2004 Titanium coverage on a single-wall carbon nanotube: molecular dynamics simulations Chem. Phys. 300 277-83
    • (2004) Chem. Phys. , vol.300 , pp. 277-283
    • Oymak, H.1    Erkoc, F.2
  • 22
    • 84864518678 scopus 로고    scopus 로고
    • Graphene-like titanium carbides and nitrides Tin+1Cn, Tin+1Nn (n = 1, 2, and 3) from de-intercalated MAX phases: First-principles probing of their structural, electronic properties and relative stability
    • Shein I R and Ivanovskii A L 2012 Graphene-like titanium carbides and nitrides Tin+1Cn, Tin+1Nn (n = 1, 2, and 3) from de-intercalated MAX phases: First-principles probing of their structural, electronic properties and relative stability Comput. Mater. Sci. 65 104-14
    • (2012) Comput. Mater. Sci. , vol.65 , pp. 104-114
    • Shein, I.R.1    Ivanovskii, A.L.2
  • 23
    • 68949172358 scopus 로고    scopus 로고
    • Atomistic simulations of mechanical properties of graphene nanoribbons
    • Bu H, Chen Y, Zou M, Yi H, Bi K and Ni Z 2009 Atomistic simulations of mechanical properties of graphene nanoribbons Phys. Lett. A 373 3359-62
    • (2009) Phys. Lett. , vol.373 , pp. 3359-3362
    • Bu, H.1    Chen, Y.2    Zou, M.3    Yi, H.4    Bi, K.5    Ni, Z.6
  • 24
    • 78149398761 scopus 로고    scopus 로고
    • Anomalous strength characteristics of tilt grain boundaries in graphene
    • Grantab R, Shenoy V B and Ruoff R S 2010 Anomalous strength characteristics of tilt grain boundaries in graphene Science 330 946-8
    • (2010) Science , vol.330 , pp. 946-948
    • Grantab, R.1    Shenoy, V.B.2    Ruoff, R.S.3
  • 25
    • 79960109937 scopus 로고    scopus 로고
    • Elastic and mechanical properties of the MAX phases
    • Barsoum M W and Radovic M 2011 Elastic and mechanical properties of the MAX phases Annu. Rev. Mater. Res. 41 195-227
    • (2011) Annu. Rev. Mater. Res. , vol.41 , pp. 195-227
    • Barsoum, M.W.1    Radovic, M.2
  • 26
    • 84867340219 scopus 로고    scopus 로고
    • Are MXenes promising anode materials for Li ion batteries? Computational studies on electronic properties and Li storage capability of Ti3C2 and Ti3C2X2 (X = F, OH) monolayer
    • Tang Q, Zhou Z and Shen P W 2012 Are MXenes promising anode materials for Li ion batteries? Computational studies on electronic properties and Li storage capability of Ti3C2 and Ti3C2X2 (X = F, OH) monolayer J. Am. Chem. Soc. 134 16909-16
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 16909-16916
    • Tang, Q.1    Zhou, Z.2    Shen, P.W.3
  • 27
    • 0035860876 scopus 로고    scopus 로고
    • Atomic scale structure of sputtered metal multilayers
    • Zhou X W et al 2001 Atomic scale structure of sputtered metal multilayers Acta Mater. 49 4005-15
    • (2001) Acta Mater. , vol.49 , pp. 4005-4015
    • Zhou, X.W.1
  • 28
    • 49749132528 scopus 로고    scopus 로고
    • Atomic assembly of Cu/Ta multilayers: surface roughness, grain structure, misfit dislocations, and amorphization
    • Francis M F, Neurock M N, Zhou X W, Quan J J, Wadley H N G and Webb E B 2008 Atomic assembly of Cu/Ta multilayers: surface roughness, grain structure, misfit dislocations, and amorphization J. Appl. Phys. 104 034310
    • (2008) J. Appl. Phys. , vol.104
    • Francis, M.F.1    Neurock, M.N.2    Zhou, X.W.3    Quan, J.J.4    Wadley, H.N.G.5    Webb, E.B.6
  • 29
    • 0035443978 scopus 로고    scopus 로고
    • Growth of giant magnetoresistance multilayers: Effects of processing conditions during radio-frequency diode deposition
    • Zou W, Wadley H N G, Zhou X W, Ghosal S, Kosut R and Brownell D 2001 Growth of giant magnetoresistance multilayers: Effects of processing conditions during radio-frequency diode deposition J. Vac. Sci. Technol. A 19 2414-24
    • (2001) J. Vac. Sci. Technol. , vol.19 , pp. 2414-2424
    • Zou, W.1    Wadley, H.N.G.2    Zhou, X.W.3    Ghosal, S.4    Kosut, R.5    Brownell, D.6
  • 30
    • 0001195575 scopus 로고
    • On the determination of molecular fields II. From the equation of state of a gas
    • Jones J E 1924 On the determination of molecular fields II. From the equation of state of a gas Proc. R. Soc. Lond. A 106 463-77
    • (1924) Proc. R. Soc. Lond. , vol.106 , pp. 463-477
    • Jones, J.E.1
  • 31
    • 36849132554 scopus 로고
    • Interaction of the van der Waals type between three atoms
    • Axilrod B M and Teller E 1943 Interaction of the van der Waals type between three atoms J. Chem. Phys. 11 299
    • (1943) J. Chem. Phys. , vol.11 , pp. 299
    • Axilrod, B.M.1    Teller, E.2
  • 32
    • 0001349876 scopus 로고    scopus 로고
    • Atomic-scale friction image of graphite in atomic-force microscopy
    • Sasaki N, Kobayashi K and Tsukada M 1996 Atomic-scale friction image of graphite in atomic-force microscopy Phys. Rev. B 54 2138-49
    • (1996) Phys. Rev. , vol.54 , pp. 2138-2149
    • Sasaki, N.1    Kobayashi, K.2    Tsukada, M.3
  • 33
    • 84887106289 scopus 로고    scopus 로고
    • Mechanical properties of hydrogen functionalized graphene under shear deformation: A molecular dynamics study
    • Hadizadeh Kheirkhah A, Saeivar Iranizad E, Raeisi M and Rajabpour A 2014 Mechanical properties of hydrogen functionalized graphene under shear deformation: A molecular dynamics study Solid State Commun. 177 98-102
    • (2014) Solid State Commun. , vol.177 , pp. 98-102
    • Hadizadeh Kheirkhah, A.1    Saeivar Iranizad, E.2    Raeisi, M.3    Rajabpour, A.4
  • 34
    • 0001543236 scopus 로고
    • The virial theorem and stress calculation in molecular dynamics
    • Tsai D H 1979 The virial theorem and stress calculation in molecular dynamics J. Chem. Phys. 70 1375-82
    • (1979) J. Chem. Phys. , vol.70 , pp. 1375-1382
    • Tsai, D.H.1
  • 35
    • 41249087856 scopus 로고    scopus 로고
    • General purpose molecular dynamics simulations fully implemented on graphics processing units
    • Anderson J A, Lorenz C D and Travesset A 2008 General purpose molecular dynamics simulations fully implemented on graphics processing units J. Comput. Phys. 227 5342-59
    • (2008) J. Comput. Phys. , vol.227 , pp. 5342-5359
    • Anderson, J.A.1    Lorenz, C.D.2    Travesset, A.3
  • 37
    • 0002467378 scopus 로고
    • Fast parallel algorithms for short-range molecular dynamics
    • Plimpton S 1995 Fast parallel algorithms for short-range molecular dynamics J. Comput. Phys. 117 1-19
    • (1995) J. Comput. Phys. , vol.117 , pp. 1-19
    • Plimpton, S.1
  • 43
    • 84913584409 scopus 로고    scopus 로고
    • Dynamic mechanical behavior of multilayer graphene via supersonic projectile penetration
    • Lee J H, Loya P E, Lou J and Thomas E L 2014 Dynamic mechanical behavior of multilayer graphene via supersonic projectile penetration Science 346 1092-6
    • (2014) Science , vol.346 , pp. 1092-1096
    • Lee, J.H.1    Loya, P.E.2    Lou, J.3    Thomas, E.L.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.