低压长脉冲载荷下β-HMX单晶滑移系的微观物理化学响应

doi:10.3866/PKU.WHXB201409192

物理化学学报 >> 2014, Vol. 30 >> Issue (11): 2024-2034.doi: 10.3866/PKU.WHXB201409192

低压长脉冲载荷下β-HMX单晶滑移系的微观物理化学响应

宋华杰¹, 周婷婷¹, 黄风雷², 洪滔¹

1. 北京应用物理与计算数学研究所, 北京 100094;
2. 北京理工大学爆炸科学与技术国家重点实验室, 北京 100081

收稿日期:2014-06-25 修回日期:2014-09-19 发布日期:2014-10-30
通讯作者: 周婷婷, 黄风雷 E-mail:zhou_tingting@iapcm.ac.cn;huangfl@bit.edu.cn
基金资助:
国家自然科学基金(11372053, 11172044, 11221202)和爆炸科学与技术国家重点实验室开放基金(北京理工大学)(KFJJ14-06M)资助项目

Microscopic Physical and Chemical Responses of Slip Systems in the β-HMX Single Crystal under Low Pressure and Long Pulse Loading

SONG Hua-Jie¹, ZHOU Ting-Ting¹, HUANG Feng-Lei², HONG Tao¹

1. Institute of Applied Physics and Computational Mathematics, Beijing 100094, P. R. China;
2. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, P. R. China

Received:2014-06-25 Revised:2014-09-19 Published:2014-10-30
Contact: ZHOU Ting-Ting, HUANG Feng-Lei E-mail:zhou_tingting@iapcm.ac.cn;huangfl@bit.edu.cn
Supported by:
The project was supported by the National Natural Science Foundation of China (11372053, 11172044, 11221202) and Opening Project of the State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology), China (KFJJ14-06M).

摘要/Abstract

摘要：

采用基于ReaxFF反应力场的分子动力学方法, 从炸药弹塑性微观机制出发, 研究了在低压长脉冲载荷下β-1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷(β-HMX)炸药单晶中最有可能的七组滑移系的微观物理化学响应.模拟结果表明沿着垂直于(001)、(101)、(100)、(011)、(111)、(110)、(010)晶面的长脉冲作用方向, 这七组滑移系呈现不同的物理化学响应. 体系的剪切应力、能量、温度以及化学反应与长脉冲作用方向存在明显的依赖性: 对(010)晶面, 体系的剪切应力位垒高, 能量和温度升高得快, 化学反应很快发生, 反应敏感度最高; 对(001)晶面,体系的剪切应力位垒低, 能量和温度变化缓慢, 化学反应很难发生, 因此反应敏感度低. 滑移系的反应敏感度与滑移面两侧的分子间接触程度(即空间位阻)以及接触原子或基团间的反应活性紧密相关. 对空间位阻大且相互接触的原子或基团容易发生反应的方向, 滑移系的反应敏感度就高; 对空间位阻小或相互接触的原子或基团不容易发生反应的方向, 滑移系的反应敏感度就低. 具有较高化学反应敏感度的滑移系被认为与单晶炸药中的“热点”起源有关. 本研究为进一步发展更加合理和可靠的感度评价方法提供了理论支撑.

关键词: HMX, 弹塑性, 滑移系, 感度, ReaxFF, 分子动力学

Abstract:

From the viewpoint of the elastic-plastic microscopic mechanisms of explosives, we investigated the microscopic physical and chemical responses of seven dominant slip systems in the β-octahydro-1,3,5,7- tetranitro-1,3,5,7-tetrazocine (β-HMX) single crystal under low pressure and long pulse loading using the ReaxFFforce- field-based molecular dynamics method. The simulation results suggest that the seven slip systems exhibit different physical and chemical responses for loading orientations normal to the (001), (101), (100), (011), (111), (110), and (010) crystal planes. The shear stress, energy, temperature, and chemical reaction strongly depend on the loading direction. For the (010) plane, the shear stress barrier is very high, which leads to fast energy accumulation and temperature increment that contribute to the early bond-breaking process, making it the most sensitive direction. For the (001) plane, the small shear stress barrier results in slow energy accumulation and temperature increase, and thus little bond dissociation, making it the least sensitive direction. The reaction sensitivity of the slip system is suggested to be significantly related to the intermolecular contacts on the two sides of the slip plane (i.e., steric hindrance) and the reaction activity of contacted atoms or groups. Directions with large steric hindrance and high reaction activity lead to high reaction sensitivity, whereas directions with small steric hindrance or low reaction activity result in low reaction sensitivity. The slip system with relatively high chemical reaction sensitivity is suggested to be associated with the origin of“hot spots”in energetic single crystals. This study provides theoretical support for developing a more reasonable and reliable sensitivity evaluation method for high explosives.

Key words: HMX, Elastic plasticity, Slip system, Sensitivity, ReaxFF, Molecular dynamics

MSC2000:

O642

点击下载补充材料ZIP格式文件

宋华杰, 周婷婷, 黄风雷, 洪滔. 低压长脉冲载荷下β-HMX单晶滑移系的微观物理化学响应[J]. 物理化学学报, 2014, 30(11): 2024-2034.

SONG Hua-Jie, ZHOU Ting-Ting, HUANG Feng-Lei, HONG Tao. Microscopic Physical and Chemical Responses of Slip Systems in the β-HMX Single Crystal under Low Pressure and Long Pulse Loading[J]. Acta Phys. -Chim. Sin., 2014, 30(11): 2024-2034.

参考文献

(1) Klapötke, T. M.; Krumm, B.; Ilg, R.; Troegel, D.; Tacke, R. J. Am. Chem. Soc. 2007, 129, 6908. doi: 10.1021/ja071299p
(2) Lukasavage,W.; Nicolich, S.; Alster, J. Process of Making Impact Insensitive Alpha-HMX. United States Patent 5268469, 1993.
(3) Asay, B.W.; Henson, B. F.; Smilowitz, L. B.; Dickson, P. M. Journal of Energetic Materials 2003, 21, 223. doi: 10.1080/713770434
(4) Xiao, H. M.; Zhu,W. H.; Xiao, J. J.;Wang, G. X.; Pei, X. Q. Chinese Journal of Energetic Materials 2012, 20, 514. [肖鹤鸣, 朱卫华, 肖继军, 王桂香, 裴晓琴. 含能材料, 2012, 20, 514.]
(5) Mohammad, H. K.; Arash, S.; Karim, E.; Abbas, Z.; Hamid, R. H.; Jamshid, A. Chinese Journal of Energetic Materials 2008, 16, 113. [Mohammad; H. K., Arash; S., Karim; E., Abbas; Z., Hamid; R. H., Jamshid; A. 含能材料, 2008, 16, 113.]
(6) Menikoff, R.; Dick, J. J.; Hooks, D. E. Analysis of Wave Profiles for Single Crystal HMX. Los Alamos National Laboratory Report LA-UR-04-3928, 2004.
(7) Clements, B. E.; Mas, E. M. Model. Simul. Mater. Sci. Eng. 2004, 12, 407. doi: 10.1088/0965-0393/12/3/004
(8) Wu, Y. Q.; Huang, F. L. Sci. China Ser G 2009, 39, 1195. [吴艳青, 黄风雷. 中国科学G辑, 2009, 39, 1195.]
(9) Wu, Y. Q.; Huang, F. L. European Journal of Mechanics A/Solids 2012, 36, 66. doi: 10.1016/j.euromechsol.2012.02.011
(10) Dick, J. J. Appl. Phys. Lett. 1984, 44, 859. doi: 10.1063/1.94951
(11) Dick, J. J.; Mulford, R. N.; Spencer,W. J.; Pettit, D. R.; Garcia, E.; Shaw, D. C. J. Appl. Phys. 1991, 70, 3572. doi: 10.1063/1.349253
(12) Dick, J. J.; Ritchie, J. P. J. Appl. Phys. 1994, 76, 2726. doi: 10.1063/1.357576
(13) Dick, J. J. J. Appl. Phys. 1997, 81, 601. doi: 10.1063/1.364201
(14) Dick, J. J.; Hooks, D. E.; Menikoff, R.; Martinez, A. R. J. Appl. Phys. 2004, 96, 374. doi: 10.1063/1.1757026
(15) Menikoff, R.; Dick, J. J.; Hooks, D. E. J. Appl. Phys. 2005, 97, 023529. doi: 10.1063/1.1828602
(16) Dick, J. J.; Hooks, D. E.; Menikoff, R. Elastic-PlasticWave Profiles in Cyclotetramethylene Tetranitramine Crystals. Los Alamos National Laboratory Report LA-UR-04-1229, 2004.
(17) Jaramillo, E.; Sewell, T. D. Inelastic Deformation in Shock Loaded HMX. Shock and Detonation Physics. Theoretical Division NuclearWeapons Program Highlights. Los Alamos National Laboratory Report LA-UA-06-3716, 2005.
(18) Yoo, C. S.; Holmes, N. C.; Souers, P. C.;Wu, C. J.; Ree, F. H.; Dick, J. J. J. Appl. Phys. 2000, 88, 70. doi: 10.1063/1.373626
(19) West, A. R. Solid State Chemistry and Its Applications; John Wiley & Sons: New York, 1984; p 666.
(20) Jindal, V. K.; Dlott, D. D. J. Appl. Phys. 1998, 83, 5203. doi: 10.1063/1.367340
(21) Gruzdkov, Y. A.; Gupta, Y. M. J. Phys. Chem. A 2000, 104, 11169. doi: 10.1021/jp0019613
(22) Conroy, M.W.; Oleynik, I. I.; Zybin, S. V.; White, C. T. J. Appl. Phys. 2008, 104, 053506. doi: 10.1063/1.2973689
(23) Conroy, M.; Oleynik, I. I.; Zybin, S.V.; White, C. T. Phys. Rev. B 2008, 77, 094107. doi: 10.1103/PhysRevB.77.094107
(24) Conroy, M.; Oleynik, I. I.; Zybin, S.V.; White, C. T. Anisotropic Constitutive Relationships in Energetic Materials: PETN AND HMX. In Shock Compression of Condensed Matter-2007; Elert, M., Furnish, M. D., Cliau, R., Holmes, N., Nguyen, J. Eds.; American Institute of Pliysics: College Park, MD, 2007; p 361.
(25) Zybin, S. V.; Goddard,W. A., III; Xu, P.; van Duin, A. C. T.; Thompson, A. P. Appl. Phys. Lett. 2010, 96, 081918. doi: 10.1063/1.3323103
(26) An, Q.; Liu, Y.; Zybin, S. V.; Kim, H.; Goddard,W. A., III. J. Phys. Chem. C 2012, 116, 10198. doi: 10.1021/jp300711m
(27) Zhou, T. T.; Zybin, S. V.; Liu, Y.; Huang, F. L.; Goddard,W. A., III. J. Appl. Phys. 2012, 111, 124904. doi: 10.1063/1.4729114
(28) van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard,W. A., III. J. Phys. Chem. A 2001, 105, 9396. doi: 10.1021/jp004368u
(29) Zhou, T. T.; Shi, Y. D.; Huang, F. L. Acta Phys. -Chim. Sin. 2012, 28, 2605. [周婷婷, 石一丁, 黄风雷. 物理化学学报, 2012, 28, 2605.] doi: 10.3866/PKU.WHXB201208031
(30) Strachan, A.; van Duin, A. C. T.; Dasgupta, S.; Chakraborty, D.; Goddard,W. A., III. Phys. Rev. Lett. 2003, 91, 098301. doi: 10.1103/PhysRevLett.91.098301
(31) Nomura, K.; Kalia, R. K.; Nakano, A.; Vashishta, P. Appl. Phys. Lett. 2007, 91, 183109. doi: 10.1063/1.2804557
(32) An, Q.; Zybin, S. V.; Goddard,W. A., III; Botero, A. J.; Blanco, M.; Luo, S. N. Phys. Rev. B 2011, 84, 220101. doi: 10.1103/PhysRevB.84.220101
(33) An, Q.; Goddard,W. A., III; Zybin, S. V.; Botero, A. J.; Zhou, T. T. J. Phys. Chem. C 2013, 117, 26551. doi: 10.1021/jp404753v
(34) Liu, L. C.; Liu, Y.; Zybin, S. V.; Goddard,W. A., III. J. Phys. Chem. A 2011, 115, 11016. doi: 10.1021/jp201599t
(35) Wang, Y. N.; Chen, S. J.; Dong, X. C. Dislocation Theory and Its Application; Metallurgical Industry Press: Beijing, 2007. [王亚男, 陈树江, 董希淳. 位错理论及其应用. 北京: 冶金工业出版社, 2007.]
(36) Wu, D. M. Fundamentals of Solid State Physics; Higher Education Press: Beijing, 2007. [吴代鸣. 固体物理基础. 北京: 高等教育出版社, 2007.]
(37) http://www.ccdc.cam.ac.uk/Solutions/CSDSystem/Pages/Mercury.aspx (accessed March 8, 2014).
(38) An, Q.; Liu, Y.; Zybin, S. V.; Kim, H. J.; Goddard,W. A., III. J. Phys. Chem. C 2012, 116, 10198. doi: 10.1021/jp300711m
(39) Zhang, L.; Zybin, S. V.; van Duin, A. C. T.; Dasgupta, S.; Goddard,W. A., III; Kober, E. M. J. Phys. Chem. A 2009, 113, 10619.
(40) Zhou, T. T.; Song, H. J.; Liu, Y.; Huang, F. L. Phys. Chem. Chem. Phys. 2014, 16, 13914. doi: 10.1039/c4cp00890a
(41) Kuklja, M. M.; Stefanovich, E. V.; Kunz, A. B. J. Chem. Phys. 2000, 112, 3417. doi: 10.1063/1.480922
(42) Kuklja, M. M.; Aduev, B. P.; Aluker, E. D.; Krasheninin, V. I.; Krechetov, A. G.; Mitrofanov, A. Y. J. Appl. Phys. 2001, 89, 4156. doi: 10.1063/1.1350631
(43) Sharia, O.; Kuklja, M. M. J. Phys. Chem. B 2011, 115, 12677.

[1]	乔成芳,吕磊,许文风,夏正强,周春生,陈三平,高胜利. 三维无溶剂含能Ag-MOF的制备、热分解动力学及爆炸性能[J]. 物理化学学报, 2020, 36(6): 1905085 -0 .
[2]	张涛,仇运广,罗启超,程曦,赵丽芬,严昕,彭浡,蒋华良,阳怀宇. 钙离子和镁离子浓度变化对磷脂酰乙醇胺-磷脂酰甘油双分子层膜的影响[J]. 物理化学学报, 2019, 35(8): 840 -849 .
[3]	刘海,李毅,马兆侠,周智炫,李俊玲,何远航. 定常冲击波作用下六硝基六氮杂异伍兹烷(CL-20)/奥克托今(HMX)含能共晶初始分解机理研究[J]. 物理化学学报, 2019, 35(8): 858 -867 .
[4]	许谢君,肖兴庆,徐首红,刘洪来. 亮氨酸拉链型脂肽对脂质体温敏性调节的分子模拟[J]. 物理化学学报, 2019, 35(6): 598 -606 .
[5]	吕康杰,彭燕秋,肖丽,陆君涛,庄林. 醇/水混合溶剂中碱性聚合物电解质独特的溶解行为[J]. 物理化学学报, 2019, 35(4): 378 -384 .
[6]	席双惠,王繁,李象远. 典型燃料点火延迟时间的一阶和二阶局部和全局敏感度分析[J]. 物理化学学报, 2019, 35(2): 167 -181 .
[7]	杨化超,薄拯,帅骁睿,严建华,岑可法. 润湿特性对超级电容器储能动力学的影响机理[J]. 物理化学学报, 2019, 35(2): 200 -207 .
[8]	熊扬恒,吴昊,高建树,陈文,张景超,岳亚楠. 参杂缺陷石墨烯的高分子复合材料导热特性分子动力学模拟[J]. 物理化学学报, 2019, 35(10): 1150 -1156 .
[9]	陈文琼,关永吉,张晓萍,邓友全. 分子动力学模拟研究外电场对咪唑类离子液体振动谱的影响[J]. 物理化学学报, 2018, 34(8): 912 -919 .
[10]	卢鹏飞,苟于单,何九宁,李萍,张昌华,李象远. 戊酸甲酯高温点火的激波管研究[J]. 物理化学学报, 2018, 34(6): 618 -624 .
[11]	柳平英,刘春艳,刘倩,马晶. 含偶氮苯主-客体复合物的光致异构化反应对结合能与几何构象的影响[J]. 物理化学学报, 2018, 34(10): 1171 -1178 .
[12]	辛亮,孙淮. 关于副本交换分子动力学模拟复杂化学反应的研究[J]. 物理化学学报, 2018, 34(10): 1179 -1188 .
[13]	孙成珍,白博峰. 气体分子在二维石墨烯纳米孔中的选择性渗透特性[J]. 物理化学学报, 2018, 34(10): 1136 -1143 .
[14]	任春醒,李晓霞,郭力. CL-20热分解反应机理的ReaxFF分子动力学模拟[J]. 物理化学学报, 2018, 34(10): 1151 -1162 .
[15]	刘夫锋,范玉波,刘珍,白姝. Z_Aβ3和A_β16-40亲和作用的分子机理解析[J]. 物理化学学报, 2017, 33(9): 1905 -1914 .

低压长脉冲载荷下β-HMX单晶滑移系的微观物理化学响应

Microscopic Physical and Chemical Responses of Slip Systems in the β-HMX Single Crystal under Low Pressure and Long Pulse Loading

PDF (PC)

赞

可视化

摘要/Abstract

支持信息

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0