搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

固相硝基甲烷相变的第一性原理计算

张力 陈朗

固相硝基甲烷相变的第一性原理计算

张力, 陈朗
PDF
导出引用
  • 研究极端条件下固相分子晶体含能材料的相变机理,对于人们认识固相含能材料的爆轰反应有着重要的意义. 采用基于校正密度泛函理论的第一性原理方法研究固相硝基甲烷在静水压下的行为. 分析晶格参数a,b和c 轴随压强的变化,发现在1 GPa到12 GPa时晶格参数出现不连续的变化,表明体系发生相变. 在相变时最大的二面角从155.3°增加到177.5°,二面角的增加限制CH3官能团自由旋转,使得C–N和C–H键的键长发生变化. 在相变之前,体系主要存在由C–H…O组成的分子间的氢键,而在相变之后存在分子内的H…O和分子间C–H…O组成的氢键. 此外通过对硝基甲烷体系的电子结构进行计算,发现相变会影响带隙随压强的变化,而且还会影响费米能级附近的态密度结构.
    [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

  • 引用本文:
    Citation:
计量
  • 文章访问数:  2076
  • PDF下载量:  763
  • 被引次数: 0
出版历程
  • 收稿日期:  2013-11-19
  • 修回日期:  2014-01-09
  • 刊出日期:  2014-05-05

固相硝基甲烷相变的第一性原理计算

  • 1. 北京理工大学爆炸科学与技术国家重点实验室, 北京 100081

摘要: 研究极端条件下固相分子晶体含能材料的相变机理,对于人们认识固相含能材料的爆轰反应有着重要的意义. 采用基于校正密度泛函理论的第一性原理方法研究固相硝基甲烷在静水压下的行为. 分析晶格参数a,b和c 轴随压强的变化,发现在1 GPa到12 GPa时晶格参数出现不连续的变化,表明体系发生相变. 在相变时最大的二面角从155.3°增加到177.5°,二面角的增加限制CH3官能团自由旋转,使得C–N和C–H键的键长发生变化. 在相变之前,体系主要存在由C–H…O组成的分子间的氢键,而在相变之后存在分子内的H…O和分子间C–H…O组成的氢键. 此外通过对硝基甲烷体系的电子结构进行计算,发现相变会影响带隙随压强的变化,而且还会影响费米能级附近的态密度结构.

English Abstract

参考文献 (44)

目录

    /

    返回文章
    返回