冲击载荷下TATB晶体滑移和各向异性的分子动力学研究

引用本文: 周婷婷, 宋华杰, 黄风雷. 冲击载荷下TATB晶体滑移和各向异性的分子动力学研究[J]. 物理化学学报, 2017, 33(5): 949-959. doi: 10.3866/PKU.WHXB201702152 shu

Citation: ZHOU Ting-Ting, SONG Hua-Jie, HUANG Feng-Lei. The Slip and Anisotropy of TATB Crystal under Shock Loading via Molecular Dynamics Simulation[J]. Acta Physico-Chimica Sinica, 2017, 33(5): 949-959. doi: 10.3866/PKU.WHXB201702152 shu

冲击载荷下TATB晶体滑移和各向异性的分子动力学研究

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
基金项目:
国家自然科学基金（11402031，11372053，11221202）资助项目

摘要: 采用ReaxFF反应力场和分子动力学方法，研究了1，3，5-三氨基-2，4，6-三硝基苯（TATB）炸药晶体在沿不同方向冲击载荷下的滑移和各向异性。冲击方向分别垂直于（101）、（111）、（011）、（110）、（010）、（100）和（001）晶面，冲击强度为10 GPa。研究结果表明，各冲击方向下可能被激发的滑移系均在{001}面，而其它滑移系均因很大的剪切阻力不容易被激发，这与TATB晶体沿c 轴的层状结构和平面分子结构相符。预测了七个冲击方向下最容易被激发的滑移系，分别为（101）/{001}<100>、（111）/{001}<010>、（011）/{001}<010>、（110）/{001}<010>、（010）/{001}<110>、（100）/{001}<120>和（001）/{001}<010>。TATB 晶体的冲击响应具有各向异性，动力学过程中体系的应力、能量、温度和化学反应都依赖于冲击方向。对垂直于（100）和（001）晶面的冲击，体系在滑移过程中遭遇的剪切阻力较高、持续时间较长，使得能量和温度较快升高，化学反应较容易发生；对垂直于（101）和（111）晶面的冲击，体系在滑移过程中遭遇的阻力较小且出现次数少，使得能量和温度缓慢升高，化学反应不易发生；对其余冲击方向，体系的响应居中。据此评价了7个冲击方向的相对敏感程度：（101）、（111）<（011）、（110）、（010）<（100）、（001）。本研究有助于在微观层次深入认识动载荷下TATB的响应机制、结构与性能的关系，为高能低感炸药的设计和研制提供理论参考。

关键词:

TATB
/ 冲击
/ 滑移
/ 各向异性
/ ReaxFF
/ 分子动力学

English

The Slip and Anisotropy of TATB Crystal under Shock Loading via Molecular Dynamics Simulation

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 Date: 10 October 2016
Revised Date: 13 February 2017
Available Online: 15 February 2017
Fund Project:
The project was supported by the National Natural Science Foundation of China (11402031, 11372053, 11221202).

Abstract: The slip and anisotropy of 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) crystal under shock loading along various directions were investigated using molecular dynamics simulation combined with reactive force field (ReaxFF). The shock strength was approximately 10 GPa, and seven shock orientations normal to the (101), (111), (011), (110), (010), (100), and (001) crystal planes were considered. For these shock directions, the slip systems that are likely to be activated are predicted to be on the {001} plane, whereas others that could not be activated exhibit large shear stress barriers. These slip characteristics are consistent with the layered structure of TATB crystal along the c axis and the planar structure of TATB molecule. The most favorable slip systems are suggested to be (101)/{001}<100>, (111)/{001}<010>, (011)/{001}<010>, (110)/{001}<010>, (010)/{001} <110>, (100)/{001}<120>, and (001)/{001}<010>. TATB crystal exhibits anisotropic response to shock loading, that is, the shear stress, energy, temperature, and chemical reactivity during shear deformation depend on shock direction. For the (100) and (001) shock planes, the shear stress barrier is relatively high and lasts for a long time, leading to fast energy accumulation and temperature increment, which, in turn, increase the chemical reactivity. In contrast, for the (101) and (111) shock planes, the small shear stress barrier results in slow energy accumulation and temperature rise and, thus, low chemical reactivity. The (011), (110), and (010) shock planes exhibit intermediate responses. The sensitivity of the seven shock planes can be ranked as follows: (101), (111) < (011), (110), (010) < (100), (001). This study provides microscale insight into the response mechanisms and structure-property relationship of TATB crystal under dynamic loading and may facilitate designing explosives with high energy but low sensitivity.

Key words:

TATB
/ Shock
/ Slip
/ Anisotropy
/ ReaxFF
/ Molecular dynamics

1. [1]
  Jackson, C. L.; Wing, J. F. J. Am. Chem. Soc. 1887, 9, 354.
2. [2]
  Travis, J. R. TATB: The IHE exemplar. Report No. LA-UR-92-3883, Los Alamos National Laboratory, NM, USA, 1992.
3. [3]
  Dobratz, B. M. The insensitive high explosivetriaminotrinitrobenzene (TATB): Development andcharacterization-1888 to 1994. Report No. LA-13014-H, LosAlamos National Laboratory, NM, USA, 1995.
4. [4]
  Rice, S. F.; Simpson, R. L. The Unusual Stability of TATB: AReview of the Scientific Literature. Report No. UCRL-LR-103683, Lawrence Livermore National Laboratory, Livermore, CA, USA 1990.
5. [5]
  Cady, H. H.; Larson, A. C. Acta Cryst. 1965, 18, 485.doi: 10.1107/S0365110X6500107X
6. [6]
  Agrawal, J. P. Progr. Energy Combust. Sci. 1998, 24, 1.doi: 10.1016/S0360-1285(97)00015-4
7. [7]
  Wu, C. J.; Fried, L. E. J. Phys. Chem. A 2000, 104, 6447. doi: 10.1021/jp001019r
8. [8]
  Xiao, H. M. The Theory of the Molecular Orbits forNitrocompound; National Defence Industry Press: Beijing, 1993. [肖鹤鸣. 硝基化合物的分子轨道理论. 北京: 国防工业出版社, 1993.]
9. [9]
  Manaa, M. R.; Gee, R. H.; Fried, L. E. J. Phys. Chem. A 2002, 106, 8806. doi: 10.1021/jp0259972
10. [10]
  Roszak, S.; Gee, R. H.; Balasubramanian, K.; Fried, L. E.Chem. Phys. Lett. 2003, 374, 286. doi: 10.1016/S0009-2614(03)00727-9
11. [11]
  Zhang, C. Y.; Wang, X.; Huang, H. J. Am. Chem. Soc. 2008, 130, 8359. doi: 10.1021/ja800712e
12. [12]
  Ojeda, O. U.; Cagin, T. J. Phys. Chem. B 2011, 115, 12085.doi: 10.1021/jp2007649
13. [13]
  Pravica, M.; Yulga, B.; Liu, Z. X.; Tschauner, O. Phys. Rev. B 2007, 76, 064102. doi: 10.1103/PhysRevB.76.064102
14. [14]
  Pravica, M.; Yulga, B.; Tkachev, S.; Liu, Z. X. J. Phys. Chem. A 2009, 113, 9133. doi: 10.1021/jp903584x
15. [15]
  Manaa, M. R.; Fried, L. E. J. Phys. Chem. C 2012, 116, 2116.doi: 10.1021/jp205920n
16. [16]
  Dong, H. S. Chin. J. Energy Mater. 2004, 12, 1.
17. [17]
  Kolb, J. R.; Rizzo, H. F. Propellants Explos. Pyrotech. 1979, 4, 10. doi: 10.1002/prep.19790040104
18. [18]
  Gee, R. H.; Roszak, S.; Balasubramanian, K.; Fried, L. E. J.Chem. Phys. 2004, 120, 7059. doi: 10.1063/1.1676120
19. [19]
  Sun, J.; Kang, B.; Xue, C.; Liu, Y.; Xia, Y. X.; Liu, X. F.; Zhang, W. Journal of Energetic Materials 2010, 28, 189. doi: 10.1080/07370650903401254
20. [20]
  Taylor, D. E. J. Phys. Chem. A 2013, 117, 3507. doi: 10.1021/jp4005289
21. [21]
  Bedrov, D.; Borodin, O.; Smith, G. D.; Sewell, T. D.; Dattelbaum, D. M.; Stevens, L. L. J. Chem. Phys. 2009, 131, 224703. doi: 10.1063/1.3264972
22. [22]
  Kroonblawd, M. P.; Sewell, T. D. J. Chem. Phys. 2013, 139, 074503. doi: 10.1063/1.4816667
23. [23]
  Kroonblawd, M. P.; Sewell, T. D. J. Chem. Phys. 2014, 141, 184501. doi: 10.1063/1.4901206
24. [24]
  Mathew, N.; Sewell, T. D.; Thompson, D. L. J. Chem. Phys. 2015, 143, 094706. doi: 10.1063/1.4929806
25. [25]
  Liu, H.; Zhao, J.; Du, J.; Gong, Z.; Ji, G. F.; Wei, D. Q. Phys.Lett. A 2007, 367, 383. doi: 10.1016/j.physleta.2007.03.048
26. [26]
  Stevens, L. L.; Velisavljevic, N.; Hooks, D. E.; Dattelbaum, D.M. Propellants, Explos. Pyrotech. 2008, 33, 286. doi: 10.1002/prep.200700270
27. [27]
  Valenzano, L.; Slough, W. J.; Perger, W. AIP Conf. Proc. 2012, 1426, 1191. doi: 10.1063/1.3686493
28. [28]
  Budzevich, M. M.; Landerville, A. C.; Conroy, M.W.; Lin, Y.; Oleynik, I. I.; White, C. T. J. Appl. Phys. 2010, 107, 113524. doi: 10.1063/1.3361407
29. [29]
  Bowden, F. P.; Yoffe, A. D. Initiation and Growth of Explosionin Liquids and Solids, 1st ed.; Cambridge University Press:Cambridge, 1985.
30. [30]
  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
31. [31]
  Armstrong, R.W.; Ammon, H. L.; Elban, W. L.; Tsai, D. H.Thermochim. Acta 2002, 384, 303. doi: 10.1016/S0040-6031(01)00786-9
32. [32]
  Dick, J. J.; Ritchie, J. P. J. Appl. Phys. 1994, 76, 2726. doi: 10.1063/1.357576
33. [33]
  Dick, J. J. J. Appl. Phys. 1997, 81, 601. doi: 10.1063/1.364201
34. [34]
  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
35. [35]
  Dick, J. J.; Hooks, D. E.; Menikoff, R.; Martinez, A. R. J. Appl.Phys. 2004, 96, 374. doi: 10.1063/1.1757026
36. [36]
  Menikoff, R.; Dick, J. J.; Hooks, D. E. J. Appl. Phys. 2005, 97, 023529. doi: 10.1063/1.1828602
37. [37]
  Jaramillo, E.; Sewell, T. D.; Strachan, A. Phys. Rev. B 2007, 76, 064112. doi: 10.1103/PhysRevB.76.064112
38. [38]
  Ramos, K. J.; Hooks, D. E.; Sewell, T. D.; Cawkwell, M. J. J.Appl. Phys. 2010, 108, 066105. doi: 10.1063/1.3485807
39. [39]
  Cawkwell, M. J.; Ramos, K. J.; Hooks, D. E.; Sewell, T. D. J.Appl. Phys. 2010, 107, 063512. doi: 10.1063/1.3305630
40. [40]
  Bedrov, D.; Hooper, J. B.; Smith, G. D.; Sewell, T. D. J. Chem.Phys. 2009, 131, 034712. doi: 10.1063/1.3177350
41. [41]
  Eason, R. M.; Sewell, T. D. J. Phys. Chem. C 2012, 116, 2226.doi: 10.1021/jp206826d
42. [42]
  Conroy, M.W.; Oleynik, I. I.; Zybin, S. V.; White, C. T. Phys.Rev. B 2008, 77, 094107. doi: 10.1103/PhysRevB.77.094107
43. [43]
  Conroy, M.W.; Oleynik, I. I.; Zybin, S. V.; White, C. T. J. Appl.Phys. 2008, 104, 053506. doi: 10.1063/1.2973689
44. [44]
  Zybin, S. V.; GoddardI, W. A., Ⅱ; Xu, P.; van Duin, A. C. T.; Thompson, A. P. Appl. Phys. Lett. 2010, 96, 081918.doi: 10.1063/1.3323103
45. [45]
  An, Q.; Liu, Y.; Zybin S. V.; Kim, H.; Goddard Ⅲ, W. A. J.Phys. Chem. C 2012, 116, 10198. doi: 10.1021/jp300711m
46. [46]
  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
47. [47]
  Song, H. J.; Zhou, T. T.; Huang, F. L.; Hong, T. Acta Phys.-Chim. Sin. 2014, 30, 2024. [宋华杰, 周婷婷, 黄风雷, 洪滔.物理化学学报, 2014, 30, 2024.] doi: 10.3866/PKU.WHXB201409192
48. [48]
  Kuklja, M. M.; Rashkeev, S. N. Appl. Phys. Lett. 2007, 90, 151913. doi: 10.1063/1.2719031
49. [49]
  Kuklja, M. M.; Rashkeev, S. N. J. Phys. Chem. Lett. 2010, 1, 363. doi: 10.1021/jz9001967
50. [50]
  Kuklja, M. M.; Rashkeev, S. N. Journal of Energetic Materials 2010, 28, 66. doi: 10.1080/07370651003639397
51. [51]
  Zhang, C. Y. J. Phys. Chem. B 2007, 111, 14295. doi: 10.1021/jp0770357
52. [52]
  Mathew, N.; Sewell, T. D. Philosophical Magazine 2015, 95, 424. doi: 10.1080/14786435.2015.1006706
53. [53]
  van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard Ⅲ, W. A.J. Phys. Chem. A 2001, 105, 9396. doi: 10.1021/jp004368u
54. [54]
  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
55. [55]
  Strachan, A.; van Duin, A. C. T.; Dasgupta, S.; Chakraborty, D.; Goddard Ⅲ, W. A. Phys. Rev. Lett. 2003, 91, 098301.doi: 10.1103/PhysRevLett.91.098301
56. [56]
  Nomura, K.; Kalia, R. K.; Nakano, A.; Vashishta, P. Appl. Phys.Lett. 2007, 91, 183109. doi: 10.1063/1.2804557
57. [57]
  An, Q.; Zybin, S. V.; Goddard Ⅲ, W. A.; Botero, A. J.; Blanco, M.; Luo, S. N. Phys. Rev. B 2011, 84, 220101. doi: 10.1103/PhysRevB.84.220101
58. [58]
  Liu, L. C.; Liu, Y.; Zybin, S. V.; Goddard Ⅲ, W. A. J. Phys.Chem. A 2011, 115, 11016. doi: 10.1021/jp201599t
59. [59]
  Zhou, T. T.; Lou, J. F.; Zhang, Y. G.; Song, H. J.; Huang, F. L.Phys. Chem. Chem. Phys. 2016, 18, 17627. doi: 10.1039/C6CP02015A
60. [60]
  Wang, Y. N.; Chen, S. J.; Dong, X. C. Dislocation Theory andIts 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.]
61. [61]
  Thompson, A. P. General Reactive Atomistic SimulationPackage; Sandia National Laboratories: NM, USA 2005.

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

冲击载荷下TATB晶体滑移和各向异性的分子动力学研究

English

The Slip and Anisotropy of TATB Crystal under Shock Loading via Molecular Dynamics Simulation

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

冲击载荷下TATB晶体滑移和各向异性的分子动力学研究

English

The Slip and Anisotropy of TATB Crystal under Shock Loading via Molecular Dynamics Simulation

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