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First principles calculations of solid phase transition of nitromethane

Zhang Li Chen Lang

First principles calculations of solid phase transition of nitromethane

Zhang Li, Chen Lang
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  • The solid phase transition in crystals prepared from molecular energetic materials under extreme conditions is important for understanding the detonation mechanisms. By applying the first principles density functional calculations, a detailed theoretical study of the lattice parameters and molecular structures, equations of state, densities of state for solid nitromethane is reported. By analyzing the pressure dependence of lattice parameters, a sudden change of the lattice parameters occurs between 10-12 GPa, implying that a transition has taken place. It is also found that the maximum dihedral angle of H-C-N-O has increased from 155.3° to 177.5°, indicating that a rotation of the methyl group from a staggered to an eclipsed conformation occurs in the pressure range 11–12 GPa. Before the phase transition, the intramolecular O … H–C interactions are mainly of hydrogen bonds. After the phase transition, the intramolecular and intermolecular O … H interactions are mainly of the hydrogen bonds. Phase transition also affects the reduced ratio of band gap and the density of state near the Fermi level.
    [1]

    Ou Y X 2006 Explosives (Beijing: Beijing Institute of Technology Press) p5 (in Chinese) [欧育湘 2006 炸药学(北京:北京理工大学出版社)第5页]

    [2]

    Zhou T T, Huang FL 2012 Acta Phys. Sin. 61 246501 (in Chinese)[周婷婷, 黄风雷 2012 物理学报 61 246501]

    [3]

    Zhang B P, Zhang Q M, Huang F L 2009 Detonation Physics (Beijing: Weapon Industry Press) p140 (in Chinese) [张宝平, 张庆明, 黄风雷 2009 爆轰物理学(北京:兵器工业出版社)第140页]

    [4]

    Trevino S F, Rymes W. H 1980 J. Chem. Phys. 73 3001

    [5]

    Cromer D T, Ryan R R, Schiferl D 1985 J. Phys. Chem. 89 2315

    [6]

    Courtecuisse S, Cansell F, Fabre D, Petitet J P 1995 J. Chem. Phys. 102 968

    [7]

    Courtecuisse S, Cansell F, Fabre D, Petitet J P 1998 J. Chem. Phys. 108 7350

    [8]

    Citroni M, Datchi F, Bini R, Di Vaira M, Pruzan P, Canny B, Schettino V 2008 J. Phys. Chem. B 112 1095

    [9]

    Pinan Lucarré J, Ouillon R, Canny B, Pruzan P, Ranson P 2003 J. Raman. Spectrosc. 34 819

    [10]

    Margetis D, Kaxiras E, Elstner M, Frauenhim Th, Manaa M R 2002 J. Chem. Phys. 117 788

    [11]

    Reed E J, Jannopulos J D, Fried L E 2000 Phys. Rev. B 62 16500

    [12]

    Liu H, Zhao J, Wei D, Gong Z 2006 J. Chem. Phys. 124 124501

    [13]

    Sorescu D C, Rice B M, Thompson D L J 2000 Phys. Chem. B 104 8406

    [14]

    Manaa M R, Reed E J, Fried L E, Galli G, Gygi F 2004 J. Chem. Phys. 120 10146

    [15]

    Reed E J, Manaa M R, Fried L E, Glaesemann K R, Joannopoulos J D 2007 Nature Physics 4 72

    [16]

    Xu J C, Zhao J J 2009 Acta Phys. Sin. 58 4144 (in Chinese)[徐京城, 赵纪军 2009 物理学报 58 4144]

    [17]

    Chang J, Lian P, Wei D, Chen X, Zhang Q, Gong Z 2010 Phys. Rev. Lett. 105 188302

    [18]

    Zhang L, Chen L 2013 Acta Phys. Sin. 62 138201 (in Chinese) [张力, 陈朗 2013 物理学报 62 138201]

    [19]

    Byrd E F, Rice B M 2007 J. Phys. Chem. C 111 2787

    [20]

    Conroy M W, Oleynik I I, Zybin S V, White C T 2008 Phys. Rev. B 77 94107

    [21]

    Dion M, Rydberg H, Schröder E, Langreth D C, Lundqvist B I 2004 Phys. Rev. Lett. 92 246401

    [22]

    Langreth D C, Lundqvist B I, Chakarova-Kack S D, Cooper V R, Dion M, Hyldgaard P, Kelkkanen A, Kleis J, Kong L Z, Li S, Moses P G, Murray E, Puzder A, Rydberg H, Schroder E, Thonhauser T 2009 J. Phys. : Condens. Matter 21 084203

    [23]

    Lin I C, Coutinho-Neto M D, Felsenheimer C, von Lilienfeld O A, Tavernelli I, Rothlisberger U 2007 Phys. Rev. B 75 205131

    [24]

    Tavernelli I, Lin I C, Rothlisberger U 2009 Phys. Rev. B 79 45106

    [25]

    Grimme S 2006 J. Comput. Chem. 27 1787

    [26]

    Neumann M A, Perrin M A 2005 J. Phys. Chem. B 109 15531

    [27]

    Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005

    [28]

    Conroy M W, Budzevich M M, Lin Y, Oleynik I I, White C T 2009 Aip Conf. Proc. 1195 805

    [29]

    Budzevich M M, Landerville A C, Conroy M W, Lin Y, Oleynik I I, White C T 2010 J. Appl. Phys. 107 113524

    [30]

    Conroy M W, Oleynik I I, Zybin S V, White C T 2009 J. Phys. Chem. A 113 3610

    [31]

    Sorescu D C, Rice B M 2010 J. Phys. Chem. C 114 6734

    [32]

    Landerville A C, Conroy M W, Budzevich M M, Lin Y, White C T, Oleynik I I 2010 Appl. Phys. Lett. 97 251908

    [33]

    Appalakondaiah S, Vaitheeswaran G, Lebègue S 2013 J. Chem. Phys. 138 184705

    [34]

    Hamann D R, Schlter M, Chiang C 1979 Phys, Rev. Lett. 43 1494

    [35]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [36]

    Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I, Refson K, Payne M C 2005 Zeitschrift fr Kristallographie 220 567

    [37]

    Murnaghan F D 1944 PNAS 30 244

    [38]

    Olinger B, Halleck P M 1975 J. Chem. Phys. 62 94

    [39]

    Olinger B, Halleck P M, Cady H H 1975 J. Chem. Phys. 62 4480

    [40]

    Yarger F L, Olinger B 1986 J. Chem. Phys. 85 1534

    [41]

    Ortmann F, Bechstedt F, Schmidt W G 2006 Phys. Rev. B 73 205101

    [42]

    Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005

    [43]

    Sorescu D C, Rice B M, Thompson D L 1999 J. Phys. Chem. A 103 989

    [44]

    Von Dreele R B 1995 High Pressure Res. 14 13

  • [1]

    Ou Y X 2006 Explosives (Beijing: Beijing Institute of Technology Press) p5 (in Chinese) [欧育湘 2006 炸药学(北京:北京理工大学出版社)第5页]

    [2]

    Zhou T T, Huang FL 2012 Acta Phys. Sin. 61 246501 (in Chinese)[周婷婷, 黄风雷 2012 物理学报 61 246501]

    [3]

    Zhang B P, Zhang Q M, Huang F L 2009 Detonation Physics (Beijing: Weapon Industry Press) p140 (in Chinese) [张宝平, 张庆明, 黄风雷 2009 爆轰物理学(北京:兵器工业出版社)第140页]

    [4]

    Trevino S F, Rymes W. H 1980 J. Chem. Phys. 73 3001

    [5]

    Cromer D T, Ryan R R, Schiferl D 1985 J. Phys. Chem. 89 2315

    [6]

    Courtecuisse S, Cansell F, Fabre D, Petitet J P 1995 J. Chem. Phys. 102 968

    [7]

    Courtecuisse S, Cansell F, Fabre D, Petitet J P 1998 J. Chem. Phys. 108 7350

    [8]

    Citroni M, Datchi F, Bini R, Di Vaira M, Pruzan P, Canny B, Schettino V 2008 J. Phys. Chem. B 112 1095

    [9]

    Pinan Lucarré J, Ouillon R, Canny B, Pruzan P, Ranson P 2003 J. Raman. Spectrosc. 34 819

    [10]

    Margetis D, Kaxiras E, Elstner M, Frauenhim Th, Manaa M R 2002 J. Chem. Phys. 117 788

    [11]

    Reed E J, Jannopulos J D, Fried L E 2000 Phys. Rev. B 62 16500

    [12]

    Liu H, Zhao J, Wei D, Gong Z 2006 J. Chem. Phys. 124 124501

    [13]

    Sorescu D C, Rice B M, Thompson D L J 2000 Phys. Chem. B 104 8406

    [14]

    Manaa M R, Reed E J, Fried L E, Galli G, Gygi F 2004 J. Chem. Phys. 120 10146

    [15]

    Reed E J, Manaa M R, Fried L E, Glaesemann K R, Joannopoulos J D 2007 Nature Physics 4 72

    [16]

    Xu J C, Zhao J J 2009 Acta Phys. Sin. 58 4144 (in Chinese)[徐京城, 赵纪军 2009 物理学报 58 4144]

    [17]

    Chang J, Lian P, Wei D, Chen X, Zhang Q, Gong Z 2010 Phys. Rev. Lett. 105 188302

    [18]

    Zhang L, Chen L 2013 Acta Phys. Sin. 62 138201 (in Chinese) [张力, 陈朗 2013 物理学报 62 138201]

    [19]

    Byrd E F, Rice B M 2007 J. Phys. Chem. C 111 2787

    [20]

    Conroy M W, Oleynik I I, Zybin S V, White C T 2008 Phys. Rev. B 77 94107

    [21]

    Dion M, Rydberg H, Schröder E, Langreth D C, Lundqvist B I 2004 Phys. Rev. Lett. 92 246401

    [22]

    Langreth D C, Lundqvist B I, Chakarova-Kack S D, Cooper V R, Dion M, Hyldgaard P, Kelkkanen A, Kleis J, Kong L Z, Li S, Moses P G, Murray E, Puzder A, Rydberg H, Schroder E, Thonhauser T 2009 J. Phys. : Condens. Matter 21 084203

    [23]

    Lin I C, Coutinho-Neto M D, Felsenheimer C, von Lilienfeld O A, Tavernelli I, Rothlisberger U 2007 Phys. Rev. B 75 205131

    [24]

    Tavernelli I, Lin I C, Rothlisberger U 2009 Phys. Rev. B 79 45106

    [25]

    Grimme S 2006 J. Comput. Chem. 27 1787

    [26]

    Neumann M A, Perrin M A 2005 J. Phys. Chem. B 109 15531

    [27]

    Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005

    [28]

    Conroy M W, Budzevich M M, Lin Y, Oleynik I I, White C T 2009 Aip Conf. Proc. 1195 805

    [29]

    Budzevich M M, Landerville A C, Conroy M W, Lin Y, Oleynik I I, White C T 2010 J. Appl. Phys. 107 113524

    [30]

    Conroy M W, Oleynik I I, Zybin S V, White C T 2009 J. Phys. Chem. A 113 3610

    [31]

    Sorescu D C, Rice B M 2010 J. Phys. Chem. C 114 6734

    [32]

    Landerville A C, Conroy M W, Budzevich M M, Lin Y, White C T, Oleynik I I 2010 Appl. Phys. Lett. 97 251908

    [33]

    Appalakondaiah S, Vaitheeswaran G, Lebègue S 2013 J. Chem. Phys. 138 184705

    [34]

    Hamann D R, Schlter M, Chiang C 1979 Phys, Rev. Lett. 43 1494

    [35]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [36]

    Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I, Refson K, Payne M C 2005 Zeitschrift fr Kristallographie 220 567

    [37]

    Murnaghan F D 1944 PNAS 30 244

    [38]

    Olinger B, Halleck P M 1975 J. Chem. Phys. 62 94

    [39]

    Olinger B, Halleck P M, Cady H H 1975 J. Chem. Phys. 62 4480

    [40]

    Yarger F L, Olinger B 1986 J. Chem. Phys. 85 1534

    [41]

    Ortmann F, Bechstedt F, Schmidt W G 2006 Phys. Rev. B 73 205101

    [42]

    Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005

    [43]

    Sorescu D C, Rice B M, Thompson D L 1999 J. Phys. Chem. A 103 989

    [44]

    Von Dreele R B 1995 High Pressure Res. 14 13

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  • Received Date:  19 November 2013
  • Accepted Date:  09 January 2014
  • Published Online:  05 May 2014

First principles calculations of solid phase transition of nitromethane

  • 1. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China

Abstract: The solid phase transition in crystals prepared from molecular energetic materials under extreme conditions is important for understanding the detonation mechanisms. By applying the first principles density functional calculations, a detailed theoretical study of the lattice parameters and molecular structures, equations of state, densities of state for solid nitromethane is reported. By analyzing the pressure dependence of lattice parameters, a sudden change of the lattice parameters occurs between 10-12 GPa, implying that a transition has taken place. It is also found that the maximum dihedral angle of H-C-N-O has increased from 155.3° to 177.5°, indicating that a rotation of the methyl group from a staggered to an eclipsed conformation occurs in the pressure range 11–12 GPa. Before the phase transition, the intramolecular O … H–C interactions are mainly of hydrogen bonds. After the phase transition, the intramolecular and intermolecular O … H interactions are mainly of the hydrogen bonds. Phase transition also affects the reduced ratio of band gap and the density of state near the Fermi level.

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