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Volumn 34, Issue 6, 2012, Pages 386-399

Prediction of superhard carbon allotropes from the segment combination method

Author keywords

carbon allotrope; cold compressing graphite; crystal structure prediction; first principles method; superhard material

Indexed keywords

CARBON ALLOTROPES; CARBON PHASIS; CARBON RINGS; COMBINATION METHOD; CRYSTAL STRUCTURE PREDICTION; FIRST PRINCIPLES METHOD; SUPER-HARD PHASIS; SUPERHARD MATERIAL;

EID: 84874638016     PISSN: 10634576     EISSN: 19349408     Source Type: Journal    
DOI: 10.3103/S1063457612060123     Document Type: Review
Times cited : (17)

References (101)
  • 1
    • 0031339504 scopus 로고    scopus 로고
    • Review of Advances in Cubic Boron Nitride Film Synthesis
    • 10.1016/S0927-796X(97)00009-0
    • Mirkarimi, P.B.; McCarty, K.F.; and Medlin, D.L.; Review of Advances in Cubic Boron Nitride Film Synthesis, Mater. Sci. Eng, R, 1997, vol. 21, no. 2, pp. 47-100.
    • (1997) Mater. Sci. Eng, R , vol.21 , Issue.2 , pp. 47-100
    • Mirkarimi, P.B.1    McCarty, K.F.2    Medlin, D.L.3
  • 2
    • 33750811618 scopus 로고
    • Direct Transformation of Hexagonal Boron Nitride to Denser Forms
    • 10.1063/1.1733815 1:CAS:528:DyaF3sXktlKisQ%3D%3D
    • Bundy F.P. and Wentorf, R.H.; Direct Transformation of Hexagonal Boron Nitride to Denser Forms, J. Chem. Phys.; 1963, vol. 38, no. 5, pp. 1144-1149.
    • (1963) J. Chem. Phys. , vol.38 , Issue.5 , pp. 1144-1149
    • Bundy, F.P.1    Wentorf, R.H.2
  • 5
    • 20444373328 scopus 로고
    • Prediction of New Low Compressibility Solids
    • 10.1126/science.245.4920.841 1:CAS:528:DyaL1MXmsVShsr0%3D
    • Liu, A.Y. and Cohen, M.L.; Prediction of New Low Compressibility Solids, Science, 1989, vol. 245, no. 4920, pp. 841-842.
    • (1989) Science , vol.245 , Issue.4920 , pp. 841-842
    • Liu, A.Y.1    Cohen, M.L.2
  • 6
    • 0000092194 scopus 로고
    • Calculation of Bulk Moduli of Diamond and Zinc-Blende Solids
    • 10.1103/PhysRevB.32.7988 1:CAS:528:DyaL28XotVSjtw%3D%3D
    • Cohen, M.L.; Calculation of Bulk Moduli of Diamond and Zinc-Blende Solids, Phys. Rev. B, 1985, vol. 32, no. 12, pp. 7988-7991.
    • (1985) Phys. Rev. B , vol.32 , Issue.12 , pp. 7988-7991
    • Cohen, M.L.1
  • 7
    • 0342787544 scopus 로고    scopus 로고
    • Evidence of a Low Compressibility Carbon Nitride with Defect-Zinc-Blende Structure
    • 10.1063/1.364301 1:CAS:528:DyaK2sXhslaksb0%3D
    • Martin-Gil, J.; Martin-Gil, F.J.; Sarikaya, M.; Qian M.X.; Jose-Yacaman, M.; and Rubio, A.; Evidence of a Low Compressibility Carbon Nitride With Defect-Zinc-Blende Structure, J. Appl. Phys. 1997, vol. 81, no. 6, pp. 2555-2559.
    • (1997) J. Appl. Phys , vol.81 , Issue.6 , pp. 2555-2559
    • Martin-Gil, J.1    Martin-Gil, F.J.2    Sarikaya, M.3    Qian, M.X.4    Jose-Yacaman, M.5    Rubio, A.6
  • 9
    • 0031551420 scopus 로고    scopus 로고
    • Solid-State Carbon Nitrides
    • 10.1002/adma.19970091105
    • John, V. B.; Solid-State Carbon Nitrides, Adv. Mater.; 1997, vol. 9, no. 11, pp. 877-886.
    • (1997) Adv. Mater. , vol.9 , Issue.11 , pp. 877-886
    • John, V.B.1
  • 12
    • 12044253618 scopus 로고
    • Carbon Nitride Deposited Using Energetic Species: A Two-Phase System
    • 10.1103/PhysRevLett.73.118 1:CAS:528:DyaK2cXls1Kgsrw%3D
    • Marton, D.; Boyd, K.J.; Al-Bayati, A.H.; Todorov, S.S.; and Rabalais, J.W.; Carbon Nitride Deposited Using Energetic Species: A Two-Phase System, Phys. Rev. Lett.; 1994, vol. 73, no. 1, pp. 118-121.
    • (1994) Phys. Rev. Lett. , vol.73 , Issue.1 , pp. 118-121
    • Marton, D.1    Boyd, K.J.2    Al-Bayati, A.H.3    Todorov, S.S.4    Rabalais, J.W.5
  • 13
    • 0027626327 scopus 로고
    • Experimental Realization of the Covalent Solid Carbon Nitride
    • 10.1126/science.261.5119.334 1:CAS:528:DyaK3sXlsFWit7Y%3D
    • Niu, C.; Lu, Y.Z.; and Lieber, C.M.; Experimental Realization of the Covalent Solid Carbon Nitride, Science, 1993, vol. 261, no. 5119, pp. 334-337.
    • (1993) Science , vol.261 , Issue.5119 , pp. 334-337
    • Niu, C.1    Lu, Y.Z.2    Lieber, C.M.3
  • 14
    • 0342945364 scopus 로고
    • Superhard and Elastic Carbon Nitride Thin Films Having Fullerene-Like Microstructure
    • 10.1103/PhysRevLett.75.1336
    • Sjostrom, H.; Stafstrom, S.; Boman, M.; and Sundgren, J.-E.; Superhard and Elastic Carbon Nitride Thin Films Having Fullerene-Like Microstructure, Phys. Rev. Lett.; 1995, vol. 75, no. 7, pp. 1336-1339.
    • (1995) Phys. Rev. Lett. , vol.75 , Issue.7 , pp. 1336-1339
    • Sjostrom, H.1    Stafstrom, S.2    Boman, M.3    Sundgren, J.-E.4
  • 15
    • 0025464039 scopus 로고
    • Chemical Preparation and Shock Wave Compression of Carbon Nitride Precursors
    • 10.1111/j.1151-2916.1990.tb05254.x 1:CAS:528:DyaK3cXltF2ktb8%3D
    • Wixom, M.R.; Chemical Preparation and Shock Wave Compression of Carbon Nitride Precursors, J. Am. Ceram. Soc.; 1990, vol. 73, no. 7, pp. 1973-1978.
    • (1990) J. Am. Ceram. Soc. , vol.73 , Issue.7 , pp. 1973-1978
    • Wixom, M.R.1
  • 16
    • 0000189103 scopus 로고    scopus 로고
    • 4 Particles Prepared in an Induction Thermal Plasma
    • 10.1063/1.122858 1:CAS:528:DyaK1cXnvVyhtLw%3D
    • 4 Particles Prepared in an Induction Thermal Plasma, Appl. Phys. Lett.; 1998, vol. 73, no. 25, pp. 3671-3673.
    • (1998) Appl. Phys. Lett. , vol.73 , Issue.25 , pp. 3671-3673
    • Peng, Y.G.1    Ishigaki, T.2    Horiuchi, S.3
  • 17
    • 0037508623 scopus 로고    scopus 로고
    • Carbon Nitride Prepared by Solvothermal Method
    • 10.1016/S0925-9635(02)00309-6 1:CAS:528:DC%2BD3sXjsVersbs%3D
    • Cao, C.B.; Lv, Q.; and Zhu, H.S.; Carbon Nitride Prepared by Solvothermal Method, Diam. Relat. Mater.; 2003, vol. 12, nos. 3-7, pp. 1070-1074.
    • (2003) Diam. Relat. Mater. , vol.12 , Issue.S.3-7 , pp. 1070-1074
    • Cao, C.B.1    Lv, Q.2    Zhu, H.S.3
  • 19
    • 0030569717 scopus 로고    scopus 로고
    • Low-Compressibility Carbon Nitrides
    • 10.1126/science.271.5245.53 1:CAS:528:DyaK28XisFWlsg%3D%3D
    • Teter, D.M. and Hemley, R.J.; Low-Compressibility Carbon Nitrides, Science, 1996, vol. 271, no. 5245, pp. 53-55.
    • (1996) Science , vol.271 , Issue.5245 , pp. 53-55
    • Teter, D.M.1    Hemley, R.J.2
  • 20
    • 77955565121 scopus 로고    scopus 로고
    • Predicting New Superhard Phases
    • 10.3103/S1063457610030056
    • Li, Q.; Wang, H.; and Ma, Y.M.; Predicting New Superhard Phases, J. Superhard Mater.; 2010, vol. 32, no. 3, pp. 192-204.
    • (2010) J. Superhard Mater. , vol.32 , Issue.3 , pp. 192-204
    • Li, Q.1    Wang, H.2    Ma, Y.M.3
  • 32
    • 79953885727 scopus 로고    scopus 로고
    • Synthesis and Characterization of New "bCN" Diamond under High Pressure and High Temperature Conditions
    • 10.1021/cg100945n 1:CAS:528:DC%2BC3MXjtVKjur4%3D
    • Liu, X.B.; Jia, X.P.; Zhang, Z.F.; Zhao, M.; Guo, W.; Huang, G.F.; and Ma, H.-A, Synthesis and Characterization of New "BCN" Diamond under High Pressure and High Temperature Conditions, Cryst. Growth Des. 2011, vol. 11, no. 4, pp. 1006-1014.
    • (2011) Cryst. Growth Des. , vol.11 , Issue.4 , pp. 1006-1014
    • Liu, X.B.1    Jia, X.P.2    Zhang, Z.F.3    Zhao, M.4    Guo, W.5    Huang, G.F.6    Ma, H.-A.7
  • 33
    • 0037104205 scopus 로고    scopus 로고
    • Properties of Hexagonal Polytypes of Group-IV Elements from First-Principles Calculations
    • art. 075201
    • Raffy, C.; Furthmuller, J.; and Bechstedt, F.; Properties of Hexagonal Polytypes of Group-IV Elements from First-Principles Calculations, Phys. Rev. B, 2002, vol. 66, no. 7, art. 075201.
    • (2002) Phys. Rev. B , vol.66 , Issue.7
    • Raffy, C.1    Furthmuller, J.2    Bechstedt, F.3
  • 34
    • 40749092407 scopus 로고    scopus 로고
    • First-Principles Studies of Diamond Polytypes
    • 10.1016/j.diamond.2008.01.020 1:CAS:528:DC%2BD1cXjsVKks7w%3D
    • Wen, B.; Zhao, J.J.; Bucknum, M.J.; Yao, P.K.; and Li, T.J.; First-Principles Studies of Diamond Polytypes, Diamond Relat. Mater.; 2008, vol. 17, no. 3, pp. 356-364.
    • (2008) Diamond Relat. Mater. , vol.17 , Issue.3 , pp. 356-364
    • Wen, B.1    Zhao, J.J.2    Bucknum, M.J.3    Yao, P.K.4    Li, T.J.5
  • 35
    • 79961237669 scopus 로고    scopus 로고
    • Mechanism for Direct Conversion of Graphite to Diamond
    • art. 012102
    • Wang, J.T.; Chen, C.F.; and Kawazoe, Y.; Mechanism for Direct Conversion of Graphite to Diamond, Phys. Rev. B, 2011, vol. 84, no. 1, art. 012102.
    • (2011) Phys. Rev. B , vol.84 , Issue.1
    • Wang, J.T.1    Chen, C.F.2    Kawazoe, Y.3
  • 36
    • 0039185458 scopus 로고
    • Direct Conversion of Graphite to Diamond in Static Pressure Apparatus
    • 10.1126/science.137.3535.1057 1:CAS:528:DyaF3sXhslyi
    • Bundy, F.P.; Direct Conversion of Graphite to Diamond in Static Pressure Apparatus, Science, 1962, vol. 137, no. 3535, pp. 1057-1058.
    • (1962) Science , vol.137 , Issue.3535 , pp. 1057-1058
    • Bundy, F.P.1
  • 37
    • 36849119142 scopus 로고
    • Direct Conversion of Graphite to Diamond in Static Pressure Apparatus
    • 10.1063/1.1733716 1:CAS:528:DyaF3sXjs1Oitg%3D%3D
    • Bundy, F.P.; Direct Conversion of Graphite to Diamond in Static Pressure Apparatus, J. Chem. Phys.; 1963, vol. 38, no. 3, pp. 631-643.
    • (1963) J. Chem. Phys. , vol.38 , Issue.3 , pp. 631-643
    • Bundy, F.P.1
  • 38
    • 0000481143 scopus 로고
    • Hexagonal Diamond - A New Form of Carbon
    • 10.1063/1.1841236 1:CAS:528:DyaF2sXktVKmsL8%3D
    • Bundy, F.P. and Kasper, J.S.; Hexagonal Diamond - a New Form of Carbon, ibid.; 1967, vol. 46, no. 9, pp. 3437-3446.
    • (1967) J. Chem. Phys. , vol.46 , Issue.9 , pp. 3437-3446
    • Bundy, F.P.1    Kasper, J.S.2
  • 39
    • 0037421862 scopus 로고    scopus 로고
    • Ultrahard Polycrystalline Diamond from Graphite
    • 10.1038/421599b 1:CAS:528:DC%2BD3sXovFKgsQ%3D%3D
    • Irifune, T.; Kurio, A.; Sakamoto, S.; Inoue, T.; and Sumiya, H.; Ultrahard Polycrystalline Diamond from Graphite, Nature 2003, vol. 421, pp. 599-600.
    • (2003) Nature , vol.421 , pp. 599-600
    • Irifune, T.1    Kurio, A.2    Sakamoto, S.3    Inoue, T.4    Sumiya, H.5
  • 40
    • 3543064606 scopus 로고    scopus 로고
    • Diffusionless Nucleation of Lonsdaleite and Diamond in Hexagonal Graphite under Static Compression
    • 10.1023/B:PMMC.0000028276.63784.8e 1:CAS:528:DC%2BD2cXktFSlt7Y%3D
    • Britun, V.F.; Kurdyumov, A.V.; and Petrusha, I.A.; Diffusionless Nucleation of Lonsdaleite and Diamond in Hexagonal Graphite under Static Compression, Powder Metall. Met. Ceram. 2004, vol. 43, no. 1, pp. 87-93.
    • (2004) Powder Metall. Met. Ceram. , vol.43 , Issue.1 , pp. 87-93
    • Britun, V.F.1    Kurdyumov, A.V.2    Petrusha, I.A.3
  • 41
    • 33745855901 scopus 로고    scopus 로고
    • Conditions and Mechanism of Formation of Nano-Polycrystalline Diamonds on Direct Transformation from Graphite and Non-Graphitic Carbon at High Pressure and Temperature
    • 10.1080/08957950600765863 1:CAS:528:DC%2BD28XhtF2mtbbN
    • Sumiya, H.; Yusa, H.; Inoue, T.; Ofuji, H.; and Irifune, T.; Conditions and Mechanism of Formation of Nano-Polycrystalline Diamonds on Direct Transformation from Graphite and Non-Graphitic Carbon at High Pressure and Temperature, High Pressure Res. 2006, vol. 26, no. 2, pp. 63-69.
    • (2006) High Pressure Res. , vol.26 , Issue.2 , pp. 63-69
    • Sumiya, H.1    Yusa, H.2    Inoue, T.3    Ofuji, H.4    Irifune, T.5
  • 42
    • 77749341598 scopus 로고    scopus 로고
    • Origin of Unique Microstructures in Nano-Polycrystalline Diamond Synthesized by Direct Conversion of Graphite at Static High Pressure
    • 10.2465/jmps.090622i 1:CAS:528:DC%2BD1MXhsFOqtrnL
    • Ohfuji, H. and Kuroki, K.; Origin of Unique Microstructures in Nano-Polycrystalline Diamond Synthesized by Direct Conversion of Graphite at Static High Pressure, J. Mineral. Petrol. Sci. 2009, vol. 104, no. 5, pp. 307-312.
    • (2009) J. Mineral. Petrol. Sci. , vol.104 , Issue.5 , pp. 307-312
    • Ohfuji, H.1    Kuroki, K.2
  • 43
    • 0042937393 scopus 로고
    • High-pressure in situ X-ray Diffraction Study of the Phase Transformation from Graphite to Hexagonal Diamond at Room Temperature
    • 10.1103/PhysRevB.46.6031 1:CAS:528:DyaK38Xmt1entL4%3D
    • Yagi, T.; Utsumi, W.; Yamakata, M.; Kikegawa, T.; and Shimomura, O.; High-pressure In situ X-ray Diffraction Study of the Phase Transformation from Graphite to Hexagonal Diamond at Room Temperature, Phys. Rev. B, 1992, vol. 46, no. 10, pp. 6031-6039.
    • (1992) Phys. Rev. B , vol.46 , Issue.10 , pp. 6031-6039
    • Yagi, T.1    Utsumi, W.2    Yamakata, M.3    Kikegawa, T.4    Shimomura, O.5
  • 44
    • 4244032224 scopus 로고
    • Graphite under Pressure: Equation of State and First-Order Raman Modes
    • 10.1103/PhysRevB.39.12598 1:CAS:528:DyaL1MXks1KqtrY%3D
    • Hanfland, M.; Beister, H.; and Syassen, K.; Graphite under Pressure: Equation of State and First-Order Raman Modes, ibid.; 1989, vol. 39, no. 17, pp. 12598-12603.
    • (1989) Phys. Rev. B , vol.39 , Issue.17 , pp. 12598-12603
    • Hanfland, M.1    Beister, H.2    Syassen, K.3
  • 46
    • 0003374108 scopus 로고    scopus 로고
    • Quenchable Transparent Phase of Carbon
    • 10.1021/cm960288k 1:CAS:528:DyaK2sXitVGntw%3D%3D
    • Miller, E.D.; Nesting, D.C.; and Badding, J.V.; Quenchable Transparent Phase of Carbon, Chem. Mater.; 1997, vol. 9, no. 1, pp. 18-22.
    • (1997) Chem. Mater. , vol.9 , Issue.1 , pp. 18-22
    • Miller, E.D.1    Nesting, D.C.2    Badding, J.V.3
  • 47
    • 29744460452 scopus 로고    scopus 로고
    • Structural and Electronic Properties of Carbon in Hybrid Diamond-Graphite Structures
    • art. 214109
    • Ribeiro, F.J.; Tangney, P.; Louie, S.G.; and Cohen, M.L.; Structural and Electronic Properties of Carbon in Hybrid Diamond-Graphite Structures, Phys. Rev. B, 2005, vol. 72, no. 21, art. 214109.
    • (2005) Phys. Rev. B , vol.72 , Issue.21
    • Ribeiro, F.J.1    Tangney, P.2    Louie, S.G.3    Cohen, M.L.4
  • 49
    • 33745634670 scopus 로고    scopus 로고
    • Crystal Structure Prediction Using Ab Initio Evolutionary Techniques: Principles and Applications
    • art. 244704
    • Oganov, A.R.; and Glass, C.W.; Crystal Structure Prediction Using Ab Initio Evolutionary Techniques: Principles and Applications, J. Chem. Phys.; 2006, vol. 124, no. 24, art. 244704.
    • (2006) J. Chem. Phys. , vol.124 , Issue.24
    • Oganov, A.R.1    Glass, C.W.2
  • 51
    • 0040691721 scopus 로고    scopus 로고
    • A Carbon Phase that Graphitizes at Room Temperature
    • 10.1016/S0379-6779(97)81165-4 1:CAS:528:DyaK2sXjslSitrg%3D
    • Baughman, R.H.; Liu, A.Y.; Cui, C.; and Schields, P.J.; A Carbon Phase that Graphitizes at Room Temperature, Synth. Met. 1997, vol. 86, no. 1, pp. 2371-2374.
    • (1997) Synth. Met. , vol.86 , Issue.1 , pp. 2371-2374
    • Baughman, R.H.1    Liu, A.Y.2    Cui, C.3    Schields, P.J.4
  • 52
    • 10844272410 scopus 로고    scopus 로고
    • Carbon Allotropes and Strong Nanotube Bundles
    • 10.1088/0953-8984/16/49/023 1:CAS:528:DC%2BD2MXjtVemsQ%3D%3D
    • Domingos, H. S.; Carbon Allotropes and Strong Nanotube Bundles, J. Phys.: Condens. Matter, 2004, vol. 16, pp. 9083-9091.
    • (2004) J. Phys.: Condens. Matter , vol.16 , pp. 9083-9091
    • Domingos, H.S.1
  • 54
    • 26944477371 scopus 로고    scopus 로고
    • Nanotube Nanoscience: A Molecular-Dynamics Study
    • 10.1016/j.physe.2005.06.009 1:CAS:528:DC%2BD2MXhtFarsb3P
    • Omata, Y.; Yamagami, Y.; Tadano, K.; Miyake, T.; and Saito, S.; Nanotube Nanoscience: A Molecular-Dynamics Study, Physica E, 2005, vol. 29, no. 3, pp. 454-468.
    • (2005) Physica e , vol.29 , Issue.3 , pp. 454-468
    • Omata, Y.1    Yamagami, Y.2    Tadano, K.3    Miyake, T.4    Saito, S.5
  • 56
  • 57
    • 84856752603 scopus 로고    scopus 로고
    • Crystal Structure of Cold Compressed Graphite
    • art. 065501
    • Amsler, M.; Flores-Livas, J.A.; Lehtovaara, L.; et al.; Crystal Structure of Cold Compressed Graphite, Phys. Rev. Lett.; 2012, vol. 108, no. 6, art. 065501.
    • (2012) Phys. Rev. Lett. , vol.108 , Issue.6
    • Amsler, M.1    Flores-Livas, J.A.2    Lehtovaara, L.3
  • 59
    • 84862156377 scopus 로고    scopus 로고
    • Four Superhard Carbon Allotropes: First-Principles Study
    • 10.1039/c2cp40531h 1:CAS:528:DC%2BC38XnsVCms74%3D
    • He, C.Y.; Sun, L.Z.; Zhang, C.X.; Peng, X.Y.; Zhang, K.W.; and Zhong, J.X.; Four Superhard Carbon Allotropes: First-Principles Study, Phys. Chem. Chem. Phys. 2012, vol. 14, no. 23, pp. 8410-8414.
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , Issue.23 , pp. 8410-8414
    • He, C.Y.1    Sun, L.Z.2    Zhang, C.X.3    Peng, X.Y.4    Zhang, K.W.5    Zhong, J.X.6
  • 60
    • 84863055969 scopus 로고    scopus 로고
    • Orthorhombic Carbon Allotrope of Compressed Graphite: Ab initio Calculations
    • art. 033410
    • Wang, J.T.; Chen, C.F.; and Kawazoe, Y.; Orthorhombic Carbon Allotrope of Compressed Graphite: Ab initio Calculations, Phys. Rev. B, 2012, vol. 85, no. 3, art. 033410.
    • (2012) Phys. Rev. B , vol.85 , Issue.3
    • Wang, J.T.1    Chen, C.F.2    Kawazoe, Y.3
  • 61
    • 84863383891 scopus 로고    scopus 로고
    • Lowest Enthalpy Polymorph of Cold-Compressed Graphite Phase
    • 10.1039/c2cp24066a 1:CAS:528:DC%2BC38XjsVOhurs%3D
    • Li, D.; Bao, K.; Tian, F.B, Zeng, Z.W.; He, Z.; Liu, B.B.; and Cui, T.; Lowest Enthalpy Polymorph of Cold-Compressed Graphite Phase, Phys. Chem. Chem. Phys. 2012, vol. 14, no. 13, pp. 4347-4350.
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , Issue.13 , pp. 4347-4350
    • Li, D.1    Bao, K.2    Tian, F.B.3    Zeng, Z.W.4    He, Z.5    Liu, B.B.6    Cui, T.7
  • 62
    • 84859255924 scopus 로고    scopus 로고
    • Superhard F-Carbon Predicted by Ab initio Particle-Swarm Optimization Methodology
    • art. 165504
    • Tian, F.; Dong, X.; Zhao, Z.S.; He, J.L.; and Wang, H.T.; Superhard F-Carbon Predicted by Ab initio Particle-Swarm Optimization Methodology, J. Phys: Condens. Matter, 2012, vol. 24, no. 16, art. 165504.
    • (2012) J. Phys: Condens. Matter , vol.24 , Issue.16
    • Tian, F.1    Dong, X.2    Zhao, Z.S.3    He, J.L.4    Wang, H.T.5
  • 63
    • 84859330834 scopus 로고    scopus 로고
    • Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes
    • art. 135501
    • Niu, H.Y.; Chen, X.Q.; Wang, S.B.; Li, D.Z.; Mao, W.L.; and Li, Y.Y.; Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes, Phys. Rev. Lett.; 2012, vol. 108, no. 13, art. 135501.
    • (2012) Phys. Rev. Lett. , vol.108 , Issue.13
    • Niu, H.Y.1    Chen, X.Q.2    Wang, S.B.3    Li, D.Z.4    Mao, W.L.5    Li, Y.Y.6
  • 64
    • 84860789608 scopus 로고    scopus 로고
    • 3-Hybridized Carbon under Cold Compression
    • 10.1021/ja301582d 1:CAS:528:DC%2BC38Xltl2htrs%3D
    • 3- Hybridized Carbon under Cold Compression, J. Am. Chem. Soc.; 2012, vol. 134, no. 17, pp. 7530-7538.
    • (2012) J. Am. Chem. Soc. , vol.134 , Issue.17 , pp. 7530-7538
    • Zhou, R.L.1    Zeng, X.C.2
  • 66
    • 84861793557 scopus 로고    scopus 로고
    • 3 Carbon Allotropes Using Evolutionary Metadynamics
    • art. 201407
    • 3 Carbon Allotropes Using Evolutionary Metadynamics, Phys. Rev. B.; 2012, vol. 85, no. 20, art. 201407.
    • (2012) Phys. Rev. B , vol.85 , Issue.20
    • Zhu, Q.1    Zeng, Q.2    Oganov, A.R.3
  • 67
    • 84863989606 scopus 로고    scopus 로고
    • New Superhard Carbon Phases between Graphite and Diamond
    • 10.1016/j.ssc.2012.05.022 1:CAS:528:DC%2BC38Xos1Gisb8%3D
    • He, C.Y.; Sun, L.Z.; Zhang, C.X.; et al.; New Superhard Carbon Phases between Graphite and Diamond, Solid. State. Commun.; 2012, vol. 152, no. 16, pp. 1560-1563.
    • (2012) Solid. State. Commun. , vol.152 , Issue.16 , pp. 1560-1563
    • He, C.Y.1    Sun, L.Z.2    Zhang, C.X.3
  • 68
    • 79961121219 scopus 로고    scopus 로고
    • Denser than diamond: Ab initio Search for Superdense Carbon Allotropes
    • art. 193410
    • Zhu, Q.; Oganov, A.R.; Salvado M.; Pertierra, P.; and Lyakhov A.O.; Denser than diamond: Ab initio Search for Superdense Carbon Allotropes, Phys. Rev. B, 2011, vol. 83, no. 19, art. 193410.
    • (2011) Phys. Rev. B , vol.83 , Issue.19
    • Zhu, Q.1    Oganov, A.R.2    Salvado, M.3    Pertierra, P.4    Lyakhov, A.O.5
  • 70
    • 84863092739 scopus 로고    scopus 로고
    • CALYPSO: A Method for Crystal Structure Prediction
    • 10.1016/j.cpc.2012.05.008
    • Wang, Y.C.; Lv, J.; Zhu, L.; and Ma, Y.M.; "CALYPSO: a Method for Crystal Structure Prediction", Comp. Phys. Commun.; 2012, vol. 183, no 10, pp. 2063-2070.
    • (2012) Comp. Phys. Commun. , vol.183 , Issue.10 , pp. 2063-2070
    • Wang, Y.C.1    Lv, J.2    Zhu, L.3    Ma, Y.M.4
  • 71
    • 2942692078 scopus 로고    scopus 로고
    • Minima Hopping: An Efficient Search Method for the Global Minimum of the Potential Energy Surface of Complex Molecular Systems
    • 10.1063/1.1724816 1:CAS:528:DC%2BD2cXktVehs7g%3D
    • Goedecker, S.; Minima Hopping: An Efficient Search Method for The Global Minimum of the Potential Energy Surface of Complex Molecular Systems, J. Chem. Phys.; 2004, vol. 120, no. 21, pp. 9911-9917.
    • (2004) J. Chem. Phys. , vol.120 , Issue.21 , pp. 9911-9917
    • Goedecker, S.1
  • 73
    • 0001489865 scopus 로고
    • Molecular Geometry Optimization with a Genetic Algorithm
    • 10.1103/PhysRevLett.75.288 1:CAS:528:DyaK2MXmsl2gt7g%3D
    • Deaven, D.M. and Ho, K.M.; Molecular Geometry Optimization with a Genetic Algorithm, Phys. Rev. Lett.; 1995, vol. 75, no. 2, pp. 288-291.
    • (1995) Phys. Rev. Lett. , vol.75 , Issue.2 , pp. 288-291
    • Deaven, D.M.1    Ho, K.M.2
  • 74
    • 79960788825 scopus 로고    scopus 로고
    • Electronic, Optical, and Mechanical Properties of Superhard Cold-Compressed Phases of Carbon
    • art. 031901
    • Niu, H.Y.; Wei, P.Y.; Sun, Y.; Chen, X.Q.; Franchini, C.; Li, D.Z.; and Li, Y.Y.; Electronic, Optical, and Mechanical Properties of Superhard Cold-Compressed Phases of Carbon, Appl. Phys. Lett.; 2011, vol. 99, no. 3, art. 031901.
    • (2011) Appl. Phys. Lett. , vol.99 , Issue.3
    • Niu, H.Y.1    Wei, P.Y.2    Sun, Y.3    Chen, X.Q.4    Franchini, C.5    Li, D.Z.6    Li, Y.Y.7
  • 75
    • 48849104994 scopus 로고    scopus 로고
    • Hardness of Covalent Compounds: Roles of Metallic Component and d Valence Electrons
    • art. 023503
    • Guo, X.G.; Li, L.; Liu, Z.Y.; Yu, D.L.; He, J.L.; Liu, R.P.; Xu, B.; Tian, Y.J.; and Wang, H.T.; Hardness of Covalent Compounds: Roles of Metallic Component and d Valence Electrons, J. Appl. Phys.; 2008, vol. 104, no. 2, art. 023503.
    • (2008) J. Appl. Phys. , vol.104 , Issue.2
    • Guo, X.G.1    Li, L.2    Liu, Z.Y.3    Yu, D.L.4    He, J.L.5    Liu, R.P.6    Xu, B.7    Tian, Y.J.8    Wang, H.T.9
  • 80
    • 0000135790 scopus 로고
    • Pressure-Induced Transformation Path of Graphite to Diamond
    • 10.1103/PhysRevLett.74.4015 1:CAS:528:DyaK2MXls1antbc%3D
    • Scandolo, S.; Bernasconi, M.; Chiarotti, G.L.; Focher, P.; and Tosatti, E.; Pressure-Induced Transformation Path of Graphite to Diamond, Phys. Rev. Lett.; 1995, vol. 74, no. 20, pp. 4015-4018.
    • (1995) Phys. Rev. Lett. , vol.74 , Issue.20 , pp. 4015-4018
    • Scandolo, S.1    Bernasconi, M.2    Chiarotti, G.L.3    Focher, P.4    Tosatti, E.5
  • 81
    • 78049390982 scopus 로고    scopus 로고
    • Ab initio Study of the Formation of Transparent Carbon under Pressure
    • art. 13126
    • Zhou, X.F.; Qian, G.R.; Dong, X.; Zhang, L.X.; Tian, Y.J.; and Wang, H.T.; Ab initio Study of the Formation of Transparent Carbon under Pressure, Phys. Rev. B.; 2010, vol. 82, no. 13, art. 13126.
    • (2010) Phys. Rev. B , vol.82 , Issue.13
    • Zhou, X.F.1    Qian, G.R.2    Dong, X.3    Zhang, L.X.4    Tian, Y.J.5    Wang, H.T.6
  • 82
    • 80052069908 scopus 로고    scopus 로고
    • Nucleation Mechanism for the Direct Graphite-to-Diamond Phase Transition
    • 10.1038/nmat3078 1:CAS:528:DC%2BC3MXptlaku7o%3D
    • Khaliullin, R.Z.; Eshet, H.; Kuhne, T.D.; Behler, J.; and Parrinello, M.; Nucleation Mechanism for the Direct Graphite-to-Diamond Phase Transition, Nat. Mater.; 2011, vol. 10, no. 1, pp. 693-697.
    • (2011) Nat. Mater. , vol.10 , Issue.1 , pp. 693-697
    • Khaliullin, R.Z.1    Eshet, H.2    Kuhne, T.D.3    Behler, J.4    Parrinello, M.5
  • 83
    • 84863435001 scopus 로고    scopus 로고
    • Understanding the Nature of "superhard Graphite"
    • art. 471
    • Boulfelfel, S.E.; Oganov, A.R.; and Leoni, S.; Understanding the Nature of "Superhard Graphite", Sci. Rep.; 2012, vol. 2, art. 471.
    • (2012) Sci. Rep. , vol.2
    • Boulfelfel, S.E.1    Oganov, A.R.2    Leoni, S.3
  • 84
    • 84864262445 scopus 로고    scopus 로고
    • Crystal Structure of Graphite under Room-Temperature Compression and Decompression
    • art. 520
    • Wang, Y.J.; Panzik, J.E.; Kiefer, B.; and Lee, K.K.M, Crystal Structure of Graphite under Room-Temperature Compression and Decompression, Sci. Rep.; 2012, vol. 2, art. 520.
    • (2012) Sci. Rep. , vol.2
    • Wang, Y.J.1    Panzik, J.E.2    Kiefer, B.3    Lee, K.K.M.4
  • 85
    • 0002954052 scopus 로고
    • Synthetic Routes to Boron Nitride
    • 10.1021/cr00099a004 1:CAS:528:DyaK3cXot1CrtA%3D%3D
    • Paine, R.T.; and Narula, C.K.; Synthetic Routes to Boron Nitride, Chem. Rev.; 1990, vol. 90, no. 1, pp. 73-91.
    • (1990) Chem. Rev. , vol.90 , Issue.1 , pp. 73-91
    • Paine, R.T.1    Narula, C.K.2
  • 86
    • 12044252956 scopus 로고
    • Preparation of Amorphous Boron Nitride and Its Conversion to a Turbostratic, Tubular Form
    • 10.1126/science.260.5108.659 1:CAS:528:DyaK3sXis1Gnsbs%3D
    • Hamilton, E.J.M.; Dolan, S.E.; Mann, C.; Colijn, H.O.; Mcdonald C.A.; and Shore, S.G.; Preparation of Amorphous Boron Nitride and Its Conversion to a Turbostratic, Tubular Form, Science, 1993, vol. 260, no. 5108, pp. 659-661.
    • (1993) Science , vol.260 , Issue.5108 , pp. 659-661
    • Hamilton, E.J.M.1    Dolan, S.E.2    Mann, C.3    Colijn, H.O.4    McDonald, C.A.5    Shore, S.G.6
  • 88
    • 0001418889 scopus 로고    scopus 로고
    • Octahedral Boron Nitride Fullerenes Formed by Electron Beam Irradiation
    • 10.1063/1.122475 1:CAS:528:DyaK1cXms1eqsrs%3D
    • Golberg, D.; Bando, Y.; Stephan, O.; and Kurashima, K.; Octahedral Boron Nitride Fullerenes Formed by Electron Beam Irradiation, Appl. Phys. Lett.; 1998, vol. 73, no. 17, pp. 2441-2443.
    • (1998) Appl. Phys. Lett. , vol.73 , Issue.17 , pp. 2441-2443
    • Golberg, D.1    Bando, Y.2    Stephan, O.3    Kurashima, K.4
  • 89
    • 0000469063 scopus 로고
    • Ab initio Study of Graphite → Diamond-like Transitions in BN
    • 10.1103/PhysRevB.38.6191 1:CAS:528:DyaL1MXhs1ehsA%3D%3D
    • Wentzcovitch R.M.; Fahy, S.; Cohen, M.L.; and Louie, S.G.; Ab initio Study of Graphite → Diamond-like Transitions in BN, Phys. Rev. B, 1988, vol. 38, no. 9, pp. 6191-6193.
    • (1988) Phys. Rev. B , vol.38 , Issue.9 , pp. 6191-6193
    • Wentzcovitch, R.M.1    Fahy, S.2    Cohen, M.L.3    Louie, S.G.4
  • 90
    • 61349133568 scopus 로고    scopus 로고
    • Harder than Diamond: Superior Indentation Strength of Wurtzite BN and Lonsdaleite
    • art. 055503
    • Pan, Z.; Sun, H.; Zhang, Y.; and Chen, C.F.; Harder than Diamond: Superior Indentation Strength of Wurtzite BN and Lonsdaleite, Phys. Rev. Lett.; 2009, vol. 102, no. 5, art. 055503.
    • (2009) Phys. Rev. Lett. , vol.102 , Issue.5
    • Pan, Z.1    Sun, H.2    Zhang, Y.3    Chen, C.F.4
  • 91
    • 0001368050 scopus 로고    scopus 로고
    • Ab initio Calculation of the Lattice Dynamics and Phase Diagram of Boron Nitride
    • 10.1103/PhysRevB.59.8551 1:CAS:528:DyaK1MXitFOhu7Y%3D
    • Kern, G.; Kresse, G.; and Hafner, J.; Ab initio Calculation of the Lattice Dynamics and Phase Diagram of Boron Nitride, Phys. Rev. B: Condens. Matter, 1999, vol. 59, no. 13, pp. 8551-8859.
    • (1999) Phys. Rev. B: Condens. Matter , vol.59 , Issue.13 , pp. 8551-8859
    • Kern, G.1    Kresse, G.2    Hafner, J.3
  • 92
    • 3342909672 scopus 로고
    • First X-Ray Diffraction Evidence for a Phase Transition during Shock-Wave Compression
    • 10.1103/PhysRevLett.29.1369 1:CAS:528:DyaE3sXksFyltrg%3D
    • Johnson, Q. and Mitchell, A.C.; First X-Ray Diffraction Evidence for a Phase Transition during Shock-Wave Compression, Phys. Rev. Lett.; 1972, vol. 29, no. 20, pp. 1369-1371.
    • (1972) Phys. Rev. Lett. , vol.29 , Issue.20 , pp. 1369-1371
    • Johnson, Q.1    Mitchell, A.C.2
  • 94
    • 75749088617 scopus 로고    scopus 로고
    • Transformations of Cold-Compressed Multiwalled Boron Nitride Nanotubes Probed by Infrared Spectroscopy
    • 10.1021/jp908165r 1:CAS:528:DC%2BC3cXjs12mtA%3D%3D
    • Dong, Z. and Song, Y.; Transformations of Cold-Compressed Multiwalled Boron Nitride Nanotubes Probed by Infrared Spectroscopy, J. Phys. Chem. C.; 2010, vol. 114, no. 4, pp. 1782-1788.
    • (2010) J. Phys. Chem. C. , vol.114 , Issue.4 , pp. 1782-1788
    • Dong, Z.1    Song, Y.2
  • 95
    • 0037287107 scopus 로고    scopus 로고
    • Ab initio Study of Phase Transformations in Boron Nitride
    • art. 014108
    • Yu, W.J.; Lau, W.M.; Chan, S.P.; Liu, Z.F.; and Zheng, Q.Q.; Ab initio Study of Phase Transformations in Boron Nitride, Phys. Rev. B.; 2003, vol. 67, no. 1, art. 014108.
    • (2003) Phys. Rev. B , vol.67 , Issue.1
    • Yu, W.J.1    Lau, W.M.2    Chan, S.P.3    Liu, Z.F.4    Zheng, Q.Q.5
  • 96
    • 65349181323 scopus 로고    scopus 로고
    • Phase-Transition Mechanism of hBN → wBN from First Principles
    • 10.1016/j.ssc.2009.03.016 1:CAS:528:DC%2BD1MXltlyhurc%3D
    • Wang, H.B.; Li, Q.; Cui, T.; Ma, Y.M.; and Zou, G.T.; Phase-Transition Mechanism of hBN → wBN from First Principles, Solid. State. Commun.; 2009, vol. 149, no. 21, pp. 843-846.
    • (2009) Solid. State. Commun. , vol.149 , Issue.21 , pp. 843-846
    • Wang, H.B.1    Li, Q.2    Cui, T.3    Ma, Y.M.4    Zou, G.T.5
  • 97
    • 80051680511 scopus 로고    scopus 로고
    • 3 Bonding Boron Nitride Polymorph
    • 10.1039/c1cp20435a 1:CAS:528:DC%2BC3MXpslOkt7g%3D
    • 3 Bonding Boron Nitride Polymorph, Phys. Chem. Chem. Phys. 2011, vol. 13, no. 32, pp. 14565-14570.
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , Issue.32 , pp. 14565-14570
    • Wen, B.1    Zhao, J.J.2    Melnik, R.3    Tian, Y.J.4
  • 98
    • 84855328733 scopus 로고    scopus 로고
    • Pressure-Induced Structural Transitions in BN from Ab initio Metadynamics
    • art. 224108
    • Hromadova, L. and Martonak, R.; Pressure-Induced Structural Transitions in BN from Ab initio Metadynamics, Phys. Rev. B.; 2011, vol. 84, no. 22, art. 224108.
    • (2011) Phys. Rev. B , vol.84 , Issue.22
    • Hromadova, L.1    Martonak, R.2
  • 99
    • 83455203104 scopus 로고    scopus 로고
    • Structure, Bonding, Vibration, and Ideal Strength of Primitive-Centered Tetragonal Boron Nitride
    • 10.1039/c1cp22914a 1:CAS:528:DC%2BC3MXhsF2jsrfJ
    • Li, Z.P. and Gao, F.M.; Structure, Bonding, Vibration, and Ideal Strength of Primitive-Centered Tetragonal Boron Nitride, Phys. Chem. Chem. Phys.; 2012, vol. 14, no. 2, pp. 869-876.
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , Issue.2 , pp. 869-876
    • Li, Z.P.1    Gao, F.M.2
  • 100
    • 84864208544 scopus 로고    scopus 로고
    • Z-BN: A Novel Superhard Boron Nitride Phase
    • 10.1039/c2cp41368j 1:CAS:528:DC%2BC38XhtVGntbvM
    • He, C.Y.; Sun, L.Z.; Zhang, C.X.; Peng, X.Y.; Zhang, K.W.; and Zhong, J.X.; Z-BN: a Novel Superhard Boron Nitride Phase, Phys. Chem. Chem. Phys.; 2012, vol. 14, no. 31, pp. 10967-10971.
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , Issue.31 , pp. 10967-10971
    • He, C.Y.1    Sun, L.Z.2    Zhang, C.X.3    Peng, X.Y.4    Zhang, K.W.5    Zhong, J.X.6
  • 101
    • 33847197096 scopus 로고    scopus 로고
    • Planar Stacking Effect on Elastic Stability of Hexagonal Boron Nitride
    • art. 081922
    • Qi, Y. and Hector, L.G. Jr.; Planar Stacking Effect on Elastic Stability of Hexagonal Boron Nitride, Appl. Phys. Lett.; 2007, vol. 90, no 8, art. 081922.
    • (2007) Appl. Phys. Lett. , vol.90 , Issue.8
    • Qi, Y.1    Hector Jr., L.G.2


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