全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...
含能材料  2013 

三类炸药晶体冲击引发分解机理的从头算分子动力学研究

DOI: 10.3969/j.issn.1006-9941.2013.05.001

Keywords: 物理化学,炸药晶体,冲击加载,引发机理,从头算分子动力学,多尺度冲击方法

Full-Text   Cite this paper   Add to My Lib

Abstract:

运用从头算分子动力学和多尺度冲击相结合的方法,对三类典型炸药晶体奥克托今(HMX)、1,3,5-三氨基2,4,6-三硝基苯(TATB)和太安(PETN)实施冲击加载下的模拟研究。结果表明,HMX中的N—O键、TATB中的N—O键以及PETN中的C—O键优先断裂。随着时间推移,他们体系中电子离域性增加;价带和导带间的带隙逐渐减小;接着开始出现金属态并不断变多。在冲击加载下,TATB、HMX和PETN晶体引发断裂化学键所需时间依次减小的顺序,恰与它们冲击波感度依次增大的实验顺序相一致。这表明,它们的结构和引发分解机理与冲击波感度之间有规律性联系。

References

[1]  Cawkwell M J, Sewell T D, Zheng L, et al.Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations [J].Phys Rev B, 2008,78: 014107.
[2]  Budzien J, Thompson A P, Zybin S V.Reactive molecular dynamics simulations of shock through a single crystal of pentaerythritol tetranitrate [J].J Phys Chem B, 2009,113: 13142-13151.
[3]  Bedrov D, Hooper J B, Smith G D, et al.Shock-induced transformations in crystalline RDX: A uniaxial constant-stress Hugoniostat molecular dynamics simulation study[J].J Chem Phys, 2009,131: 034712.
[4]  He L, Sewell T D, Thompson D L.Molecular dynamics simulations of shock waves in oriented nitromethane single crystals [J].J Chem Phys, 2011,134: 124506.
[5]  Troullier N, Martins J L.Efficient pseudopotentials for plane-wave calculations[J].Phys Rev B, 1991,43: 1993-2006.
[6]  Reed E J, Fried L E, Joannopoulos J D.A method for tractable dynamical studies of single and double shock compression[J].Phys Rev Lett, 2003,90: 235503.
[7]  Jaramillo E, Sewell T D, Strachan A.Atomic-level view of inelastic deformation in a shock loaded molecular crystal[J].Phys Rev B, 2007,76: 064112.
[8]  He L, Sewell T D, Thompson D L.Molecular dynamics simulations of shock waves in oriented nitromethane single crystals: Plane-specific effects [J].J Chem Phys, 2011,136: 034501.
[9]  Easom R M, Sewell T D.Shock-induced inelastic deformation in oriented crystalline pentaerythritol tetranitrate[J].J Phys Chem C, 2012,116: 2226-2239.
[10]  Reed E J, Manaa M R, Fried L E, et al.A transient semimetallic layer in detonating nitromethane [J].Nat Phys, 2008(4): 72-76.
[11]  Manaa M R, Reed E J, Fried L E, et al.Nitrogen-rich heterocycles as reactivity retardants in shocked insensitive explosives [J].J Am Chem Soc, 2009,131: 5483-5487.
[12]  Zhu W H, Huang H, Huang H J, et al.Initial chemical events in shocked octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: A new initiation decomposition mechanism [J].J Chem Phys, 2012,136: 044516.
[13]  Ge N-N, Wei Y-K, Ji G-F, et al.Initial decomposition of the condensed-phase β-HMX under shock waves: molecular dynamics simulations [J].J Phys Chem B, 2012,116: 13696-13704.
[14]  Shan T-R, Wixom R R, Mattsson A E, et al.Atomistic simulation of orientation dependence in shock-induced initiation of pentaerythritol tetranitrate [J].J Phys Chem B, 2013,117: 928-936.
[15]  Elstner M, Porezag D, Jungnickel G, et al.Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties [J].Phys Rev B, 1998,58: 7260-7268.
[16]  Car R, Parrinello M.Unified approach for molecular dynamics and density-functional theory [J].Phys Rev Lett, 1985,55: 24712474.
[17]  CPMD code,Version 3.11.1,Copyright IBM Corp 1990-2006[CP],Copyright MPI für FestkKrperforschung,Stuttgart,1997-2001.
[18]  Reed E J, Fried L E, Henshaw W D, et al.Analysis of simulation technique for steady shock waves in materials with analytical equations of state [J].Phys Rev E, 2006,74: 056706.
[19]  Perdew J P, Burke K, Ernzerhof M.Generalized gradient approximation made simple[J].Phys Rev Lett, 1996,77: 3865-3868.
[20]  Sharma J, Forbes J W, Coffey C S, et al.The physical and chemical nature of sensitization centers left from hot spots caused in triaminotrinitrobenzene by shock or impact [J].J Phys Chem, 1987,91: 5139-5144.
[21]  Sharma J, Hoffsommer J C, Glover D J, et al.In Shock Waves in Condensed Matter [M].Asay J R, Graham R A, Straub G K, Ed.Elsevier: Amsterdam, 1983:543.
[22]  Kohler J, Meyer R.Explosives [M].VCH, New York, 2007.
[23]  肖鹤鸣.高能化合物的结构和性质[M].北京: 国防工业出版社, 2004.XIAO He-ming.Structures and Properties of Energetic Compounds [M].Beijing: National Defense Industry Press, 2004.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133