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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.
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Keywords:
- phase transition /
- nitromethane /
- DFT-D
[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]
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[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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[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 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 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 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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