Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

doi:10.1088/1674-1056/27/5/056401

中国物理B ›› 2018, Vol. 27 ›› Issue (5): 56401-056401.doi: 10.1088/1674-1056/27/5/056401

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

Yan Su(苏艳), Junyu Fan(范俊宇), Zhaoyang Zheng(郑朝阳), Jijun Zhao(赵纪军), Huajie Song(宋华杰)

1 Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China;
2 National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;
3 Beijing Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

收稿日期:2018-01-18 修回日期:2018-02-08 出版日期:2018-05-05 发布日期:2018-05-05
通讯作者: Jijun Zhao, Huajie Song E-mail:zhaojj@dlut.edu.cn;song_huajie@iapcm.ac.cn
基金资助:
Project supported by the Science Challenge Project of China (Grant No.TZ2016001),the National Natural Science Foundation of China (Grant Nos.11674046 and 11372053),the Fundamental Research Funds for the Central Universities of China (Grant No.DUT17GF203),the Opening Project of State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,China (Grant No.KFJJ16-01M),and the Supercomputing Center of Dalian University of Technology,China.

Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

Yan Su(苏艳)¹, Junyu Fan(范俊宇)¹, Zhaoyang Zheng(郑朝阳)², Jijun Zhao(赵纪军)¹, Huajie Song(宋华杰)³

1 Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China;
2 National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;
3 Beijing Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received:2018-01-18 Revised:2018-02-08 Online:2018-05-05 Published:2018-05-05
Contact: Jijun Zhao, Huajie Song E-mail:zhaojj@dlut.edu.cn;song_huajie@iapcm.ac.cn
Supported by:
Project supported by the Science Challenge Project of China (Grant No.TZ2016001),the National Natural Science Foundation of China (Grant Nos.11674046 and 11372053),the Fundamental Research Funds for the Central Universities of China (Grant No.DUT17GF203),the Opening Project of State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,China (Grant No.KFJJ16-01M),and the Supercomputing Center of Dalian University of Technology,China.

摘要/Abstract

摘要：

Using dispersion corrected density functional theory, we systematically examined the pressure effect on crystal structure, cell volume, and band gap of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) to understand its extraordinary chemical stability. Analysis of the Mulliken population and the electron density of states implied a possible charge transfer in TATB with increasing pressure. Raman and infrared spectra of TATB under hydrostatic pressure up to 30 GPa were simulated. The observed strong coupling between NH₂ groups and NO₂ groups with increasing pressure, which is considered to have a tendency of energy transfer with these vibrational modes, was analyzed. The pressure-induced frequency shift of selected vibrational modes indicated minor changes of molecular conformation mainly by the rotation of NH₂ groups. Compression behavior and spectroscopic property studies are expected to shed light on the physical and chemical properties of TATB on an atomistic scale.

关键词: 1,3,5-triamino-2,4,6-trinitrobenzene, high-pressure behavior, molecular conformation, Raman spectra

Abstract:

Key words: 1,3,5-triamino-2,4,6-trinitrobenzene, high-pressure behavior, molecular conformation, Raman spectra

中图分类号: (Molecular crystals)

64.70.kt

91.60.Gf (High-pressure behavior) 78.30.-j (Infrared and Raman spectra)

苏艳, 范俊宇, 郑朝阳, 赵纪军, 宋华杰. Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory[J]. 中国物理B, 2018, 27(5): 56401-056401.

Yan Su(苏艳), Junyu Fan(范俊宇), Zhaoyang Zheng(郑朝阳), Jijun Zhao(赵纪军), Huajie Song(宋华杰). Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory[J]. Chin. Phys. B, 2018, 27(5): 56401-056401.

参考文献 41

[11]	Pravica M, Yulga B, Tkachev S and Liu Z X 2009 J. Phys. Chem. A 113 9133
[1]	Sikder A K, Maddala G, Agrawal J P and Singh H 2001 J. Hazard. Mater. 84 1
[12]	Davidson A J, Dias R, Dattelbaum D and Yoo C 2011 J. Chem. Phys. 135 174507
[2]	Badgujar D M, Talawar M B, Asthana S N and Mahulikar P P 2008 J. Hazard. Mater. 15 289
[13]	Saint-Amans C, Hebert P, Doucet M and de Resseguier T 2015 J. Appl. Phys. 117 023102
[3]	Cady H H and Larson A C 1965 Acta Crystallogr. 18 485
[14]	Wu C J, Yang L H and Fried L E 2003 Phys. Rev. B 67 235101
[4]	Olinger B W and Cady H H 1976 in Proceedings:Sixth International Symposium on Detonation, Coronado, California, USA, August 24-27, p. 224
[15]	Liu H, Zhao J J, Ji G F, Wei D Q and Gong Z Z 2006 Phys. Lett. A 358 63
[5]	Stevens L L, Velisavljevic N, Hooks D E and Dattelbaum D M 2008 Propell. Explos. Pyrot. 33 286
[16]	Liu H, Zhao J J, Du J G, Gong Z Z, Ji G F and Wei D Q 2007 Phys. Lett. A 367 383
[6]	Vergoten G, Fleury G, Blain M and Odiot S 1985 J. Raman Spectrosc. 16 143
[17]	Byrd E F C and Rice B M 2007 J. Phys. Chem. C 111 2787
[7]	McGrane S D and Shreve A P 2003 J. Chem. Phys. 119 5834
[18]	Grimme S 2004 J. Comput. Chem. 25 1463
[8]	McGrane S D, Barber J and Quenneville J 2005 J. Phys. Chem. A 109 9919
[19]	Grimme S 2006 J. Comput. Chem. 27 1787
[9]	Satija S K, Swanson B, Eckert J and Goldstone J A 1991 J. Phys. Chem. 95 10103
[20]	Dion M, Rydberg H, Schroder E, Langreth D C and Lundqvist B I 2004 Phys. Rev. Lett. 92 246401
[10]	Pravica M, Yulga B, Liu Z X and Tschauner O 2007 Phys. Rev. B 76 064102
[21]	Neumann M A and Perrin M A 2005 J. Phys. Chem. B 109 15531
[11]	Pravica M, Yulga B, Tkachev S and Liu Z X 2009 J. Phys. Chem. A 113 9133
[22]	Sorescu D C and Rice B M 2010 J. Phys. Chem. C 114 6734
[12]	Davidson A J, Dias R, Dattelbaum D and Yoo C 2011 J. Chem. Phys. 135 174507
[23]	Landerville A C, Conroy M W, Budzevich M M, Lin Y, White C T and Oleynik I I 2010 Appl. Phys. Lett. 97 251908
[13]	Saint-Amans C, Hebert P, Doucet M and de Resseguier T 2015 J. Appl. Phys. 117 023102
[24]	Budzevich M M, Landerville A C, Conroy M W, Lin Y, Oleynik I I and White C T 2010 J. Appl. Phys. 107 113524
[14]	Wu C J, Yang L H and Fried L E 2003 Phys. Rev. B 67 235101
[25]	Wu Q, Zhu W H and Xiao H M 2014 RSC Adv. 4 53149
[15]	Liu H, Zhao J J, Ji G F, Wei D Q and Gong Z Z 2006 Phys. Lett. A 358 63
[26]	Wu Q, Chen H, Xiong G L, Zhu W H and Xiao H M 2015 J. Phys. Chem. C 119 16500
[16]	Liu H, Zhao J J, Du J G, Gong Z Z, Ji G F and Wei D Q 2007 Phys. Lett. A 367 383
[27]	Rykounov A A 2015 J. Appl. Phys. 117 215901
[17]	Byrd E F C and Rice B M 2007 J. Phys. Chem. C 111 2787
[28]	Manaa M R and Fried L E 2012 J. Phys. Chem. C 116 2116
[18]	Grimme S 2004 J. Comput. Chem. 25 1463
[29]	Ojeda O U and Cagin T 2011 J. Phys. Chem. B 115 12085
[19]	Grimme S 2006 J. Comput. Chem. 27 1787
[30]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.:Condens. Matter 14 2717
[20]	Dion M, Rydberg H, Schroder E, Langreth D C and Lundqvist B I 2004 Phys. Rev. Lett. 92 246401
[31]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21]	Neumann M A and Perrin M A 2005 J. Phys. Chem. B 109 15531
[32]	Hamann D, Schlüter M and Chiang C 1979 Phy. Rev. Lett. 43 1494
[22]	Sorescu D C and Rice B M 2010 J. Phys. Chem. C 114 6734
[33]	Fan J Y, Zheng Z Y, Su Y and Zhao J J 2017 Mol. Simul. 43 568
[23]	Landerville A C, Conroy M W, Budzevich M M, Lin Y, White C T and Oleynik I I 2010 Appl. Phys. Lett. 97 251908
[34]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[24]	Budzevich M M, Landerville A C, Conroy M W, Lin Y, Oleynik I I and White C T 2010 J. Appl. Phys. 107 113524
[35]	Fischer T H and Almlof J 1992 J. Phys. Chem. 96 9768
[25]	Wu Q, Zhu W H and Xiao H M 2014 RSC Adv. 4 53149
[36]	Refson K, Clark S J and Tulip P R 2006 Phys. Rev. B 73 155114
[26]	Wu Q, Chen H, Xiong G L, Zhu W H and Xiao H M 2015 J. Phys. Chem. C 119 16500
[37]	Zhu W H and Xiao H M 2010 Struct. Chem. 21 657
[27]	Rykounov A A 2015 J. Appl. Phys. 117 215901
[38]	Dreger Z A, Tao Y C and Gupta Y M 2014 J. Phys. Chem. A 118 5002
[28]	Manaa M R and Fried L E 2012 J. Phys. Chem. C 116 2116
[39]	Östmark H 1995 AIP Conf. Proc. 370 871
[29]	Ojeda O U and Cagin T 2011 J. Phys. Chem. B 115 12085
[40]	He Z H, Chen J and Wu Q 2017 J. Phys. Chem. C 121 8227
[30]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.:Condens. Matter 14 2717
[41]	Tiwari S C, Nomura K, Kalia R K, Nakano A and Vashishta P 2017 J. Phys. Chem. C 121 16029
[31]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[32]	Hamann D, Schlüter M and Chiang C 1979 Phy. Rev. Lett. 43 1494
[33]	Fan J Y, Zheng Z Y, Su Y and Zhao J J 2017 Mol. Simul. 43 568
[34]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[35]	Fischer T H and Almlof J 1992 J. Phys. Chem. 96 9768
[36]	Refson K, Clark S J and Tulip P R 2006 Phys. Rev. B 73 155114
[37]	Zhu W H and Xiao H M 2010 Struct. Chem. 21 657
[38]	Dreger Z A, Tao Y C and Gupta Y M 2014 J. Phys. Chem. A 118 5002
[39]	Östmark H 1995 AIP Conf. Proc. 370 871
[40]	He Z H, Chen J and Wu Q 2017 J. Phys. Chem. C 121 8227
[41]	Tiwari S C, Nomura K, Kalia R K, Nakano A and Vashishta P 2017 J. Phys. Chem. C 121 16029

Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

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