Dynamic Tensile Deformation and Failure Mechanism of β-HMX Single Crystal With Defect Distribution

doi:10.12382/bgxb.2023.0737

Abstract

Abstract:

The deformation, damage and failure process of β-HMX single crystal with different defect characteristics (porosity, void number and void distribution morphology ) under dynamic tension are simulated by molecular dynamics method based on Smith force field. The influence of internal defects in β-HMX single crystal on its mechanical behavior is studied through simulation. The results show that, when the porosity increases from 1% to 2%, the tensile strength of β-HMX single crystal is decreased by 5.3%-11.2% compared with the perfect single crystal, and the Young’s modulus is decreased by 3.6%-13.4%. When the porosity is constant, the tensile strength of the crystal decreases with the increase in the nuer of void. When the distance between the voids is small, the interaction between the voids is presented during the tensile process, resulting in the decrease of the tensile strength.The distribution of voids has a significant effect on the tensile strength of β-HMX single crystal. The failure mechanism of β-HMX single crystal under different strain rates is obviously different. Small cracks are formed around the voids at the tensile strain rate of 5×10⁹s^-1, and the cracks gradually expand, which leads to the fracture of β-HMX single crystal. The material has obvious fracture. Multiple cracks were formed inside the β-HMX single crystal under the tensile strain rate of 1×10¹¹s^-1, resulting in the failure of the material. The dynamic tensile deformation and failure mechanism of β-HMX single crystal with defect distribution are obtained, which provides a theoretical basis for optimizing the preparation process of β-HMX and its mixed explosives and improving their mechanical properties.

Key words: β-HMX single crystal, Smith force filed, dynamic stretch, defect characteristics, void evolution, failure mechanism

CLC Number:

O389

HUANG Longjie, LIU Rui, GAO Feiyan, CHEN Pengwan. Dynamic Tensile Deformation and Failure Mechanism of β-HMX Single Crystal With Defect Distribution[J]. Acta Armamentarii, 2023, 44(12): 3872-3883.

Figures/Tables 16

Fig.1 Molecular structure and single crystal model of β-HMX

Fig.2 Changing curves of total energy, stress and density with time during relaxation

Table 1 Comparison of experimental and simulated mechanical parameters of β-HMX single crystal

材料	力学参数	实验值	模拟值
β-HMX	杨氏模量/GPa	9.8	14.5
	密度/(g·cm^-3)	1.868	1.830

Fig.3 Single crystal model of β-HMX with defects

Table 2 The number of voids corresponding to the radius and porosity

孔洞数量n	r/Å	孔隙率/%
1	20.000	0.6
1	25.000	1.1
1	30.000	2.0
2	15.874	0.6
4	12.600	0.6

Fig.4 Stress-strain and potential energy curves of β-HMX single crystals with different porosities

Table 3 Mechanical parameters of β-HMX single crystal with single void

应变率/s^-1	孔洞半径/ Å	孔隙率/%	抗拉强度/ GPa	杨氏模量/ GPa	开裂能垒/ (10⁵kcal/mol)
	0	0	0.770	14.500	1.034
5×10⁹	20	0.6	0.729	13.975	0.783
	25	1.1	0.706	13.656	0.747
	30	2.0	0.684	12.555	0.703
	0	0	0.888	14.756	2.123
1×10¹¹	20	0.6	0.881	14.455	2.054
	25	1.1	0.873	14.324	2.037
	30	2.0	0.861	14.166	1.968

Fig.5 Atomic strain cloud diagrams of β-HMX single crystal under different tensile strain rates

Fig.6 Stress-strain and potential energy curves of β-HMX single crystal with double voids

Fig.7 Atomic strain cloud diagrams of β-HMX single crystal with double voids

Fig.8 Stress-strain and potential energy curves of β-HMX single crystal with four voids

Fig.9 Atomic strain cloud diagrams of β-HMX single crystal with four voids

Fig.10 Stress-strain and potential energy curves of β-HMX single crystals with different number of voids

Fig.11 Stress-strain and potential energy curves of β-HMX single crystal with double voids

Fig.12 Atomic strain cloud diagrams of β-HMX single crystal with double voids

Fig.13 Stress-strain and potential energy curves of β-HMX single crystals with different distribution morphology

References 31

[1]	苗爽, 王涛, 王玉玲, 等. 晶体缺陷对HMX基PBX性能影响的理论计算[J]. 含能材料, 2019, 27(8): 636-643.
	MIAO S, WANG T, WANG Y L, et al. Theoretical calculation of the effect of crystal defects on properties of HMX-based PBX[J]. Chinese Journal of Energetic Materials, 2019, 27(8): 636-643. (in Chinese)
[2]	朱敏, 邵照群, 黄璜, 等. 高聚物粘接炸药失效机理与寿命评估研究综述[J]. 科学技术与工程, 2022, 22(2): 455-462.
	ZHU M, SHAO Z Q, HUANG H, et al. Review on failure mechanism and life evaluation of polymer bonded explosive[J]. Science Technology and Engineering, 2022, 22(2): 455-462. (in Chinese)
[3]	徐露萍, 李念念, 郭惠丽, 等. 国外PBX炸药装药安全贮存寿命评价研究[J]. 兵器装备工程学报, 2020, 41(7): 164-168.
	XU L P, LI N N, GUO H L, et al. Storage safety life evaluation of PBX explosive charges at abroad[J]. Journal of Ordnance Equipment Engineering, 2020, 41(7): 164-168. (in Chinese)
[4]	CHEN P W, HUANG F L, DING Y S. Microstructure, deformation and failure of polymer bonded explosives[J]. Journal of Materials Science, 2007, 42(13):5272-5280. doi: 10.1007/s10853-006-0387-y URL
[5]	席鹏, 孙培培, 郑亚峰, 等. 典型浇注PBX炸药的准静态压缩力学行为[J]. 爆破器材, 2021, 50(2): 41-44,49.
	XI P, SUN P P, ZHENG Y F, et al. Mechanical behavior of typical casting-PBX explosives under quasi-static compression[J]. Explosive Materials, 2021, 50(2): 41-44,49. (in Chinese)
[6]	赵玉刚, 傅华, 李俊玲, 等. 三种PBX炸药的动态拉伸力学性能[J]. 含能材料, 2011, 19(2): 194-199.
	ZHAO Y G, FU H, LI J L. Dynamic tensile mechanical properties of three types of PBX[J]. Chinese Journal of Energetic Materials, 2011, 19(2): 194-199. (in Chinese)
[7]	XIAO Y C, XIAO X D, XIONG Y Y, et al. Mechanical behavior of a typical polymer bonded explosive under compressive loads[J]. Journal of Energetic Materials, 2023, 41(3): 378-410.
[8]	ZHONG K, BU R P, JIAO F B, et al. Toward the defect engineering of energetic materials: a review of the effect of crystal defects on the sensitivity[J]. Chemical Engineering Journal, 2022, 429(2):132310. doi: 10.1016/j.cej.2021.132310 URL
[9]	陈科全, 蓝林钢, 路中华, 等. 含预制缺陷PBX炸药的力学性能及破坏形式[J]. 火炸药学报, 2015, 38(5): 51-53,59.
	CHEN K Q, LAN L G, LU Z H, et al. Mechanical properties and failure modes of PBX explosives with different prefabricated defects[J]. Chinese Journal of Explosives & Propellants, 2015, 38(5): 51-53,59. (in Chinese)
[10]	陈科全, 蓝林钢, 路中华, 等. 含预制缺陷PBX炸药裂纹扩展过程的试验研究[J]. 兵器装备工程学报, 2017, 38(1): 134-136,157.
	CHEN K Q, LAN L G, LU Z H, et al. Experimental study on the crack growth of polymer bonded explosives with prefabricated defects[J]. Journal of Ordnance Equipment Engineering, 2017, 38(1): 134-136,157. (in Chinese)
[11]	HOOKS E D, RAMOS J K, MARTINEZ R A. Elastic-plastic shock wave profiles in oriented single crystals of cyclotrimethylene trinitramine (RDX) at 2.25GPa[J]. Journal of Applied Physics, 2006, 100(2):024908. doi: 10.1063/1.2214639 URL
[12]	WALLEY S M, FIELD J E, GREENAWAY M W. Crystal sensitivities of energetic materials[J]. Materials Science and Technology, 2006, 22(4):402-413. doi: 10.1179/174328406X91122 URL
[13]	李尚昆, 黄西成, 王鹏飞. 高聚物黏结炸药的力学性能研究进展[J]. 火炸药学报, 2016, 39(4): 1-11. doi: 10.14077/j.issn.1007-7812.2016.04.001
	LI S K, HUANG X C, WANG P F. Recent advances in the investigation on mechanical properties of PBX[J]. Chinese Journal of Explosives & Propellants, 2016, 39(4): 1-11. (in Chinese)
[14]	王昕捷, 吴艳青, 黄风雷. 含能单晶微纳米力学性能试验研究及数值表征[J]. 力学学报, 2015, 47(1): 95-104. doi: 10.6052/0459-1879-14-160
	WANG X J, WU Y Q, HUANG F L. Nanoindentation experiments and simulations studies on mechanical responses of energetic crystals[J]. Chinese Journal of Theoretical and Applied Mechanics, 2015, 47(1): 95-104. (in Chinese) doi: 10.6052/0459-1879-14-160
[15]	胡惟佳, 吴艳青, 邵珠格, 等. 含能单晶不同初始温度和准静态压缩下的损伤力学性能[J]. 兵工学报, 2020, 41(增刊2): 76-82.
	HU W J, WU Y Q, SHAO Z G, et al. Damage mechanical behavior of energetic single crystal under quasi-static compression at different initial temperatures[J]. Acta Armamentarii, 2020, 41(S2): 76-82. (in Chinese)
[16]	RAE P J, HOOKS D E, LIU C. The stress versus strain response of single β-HMX crystals in quasi-static compression[C]// Proceedings of the Thirteenth International Detonation Symposium. Norfolk, VA, US: Office of Naval Research, 2006:293-301.
[17]	WANG X J, WU Y Q, HUANG F L. Numerical mesoscopic investigations of dynamic damage and failure mechanisms of polymer bonded explosives[J]. International Journal of Solids and Structures, 2017, 129:28-39.
[18]	ARORA H, TARLETON E, MAYER J L. Modelling the damage and deformation process in a plastic bonded explosive microstructure under tension using the finite element method[J]. Computational Materials Science, 2015, 110:91-101.
[19]	龙瑶, 陈军. 高聚物黏结炸药的分子模拟进展[J]. 高压物理学报, 2019, 33(3): 52-66.
	LONG Y, CHEN J. Progress of atomistic simulation for plastic bonded explosives[J]. Chinese Journal of High Pressure Physics, 2019, 33(3): 52-66. (in Chinese)
[20]	HOOKS E D, RAMOS J K, BOLME A C, et al. Elasticity of crystalline molecular explosives[J]. Propellants, Explosives, Pyrotechnics, 2015, 40(3):333-350. doi: 10.1002/prep.v40.3 URL
[21]	SEWELL T D, MENIKOFF R, BEDROV D, et al. A molecular dynamics simulation study of elastic properties of HMX[J]. The Journal of Chemical Physics, 2003, 119(14):7417-7426. doi: 10.1063/1.1599273 URL
[22]	肖继军, 黄辉, 李金山, 等. HMX晶体和HMX/F2311 PBXs力学性能的MD模拟研究[J]. 化学学报, 2007, 65(17): 1746-1750.
	XIAO J J, HUANG H, LI J S, et al. MD simulation study on the mechanical properties of HMX crystal and HMX/F2311 PBXs[J]. Acta Chimica Sinica, 2007, 65(17): 1746-1750. (in Chinese)
[23]	马秀芳, 赵峰, 肖继军, 等. HMX基多组分PBX结构和性能的模拟研究[J]. 爆炸与冲击, 2007(2): 109-115.
	MA X F, ZHAO F, XIAO J J, et al. Simulation study on structure and property of HMX-based multi-components PBX[J]. Explosion and Shock Waves, 2007(2): 109-115. (in Chinese)
[24]	BEDROV D, AYYAGARI C, SMITH G D, et al. Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field[J]. Journal of Computer-Aided Materials Design, 2001, 8(2/3):77-85. doi: 10.1023/A:1020046817543 URL
[25]	DMITRY B, BORODIN O, SMITH G D, et al. A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature[J]. The Journal of Chemical Physics, 2009, 131(22):224703. doi: 10.1063/1.3264972 URL
[26]	BEDROV D, SMITH G D. Thermal conductivity of molecular fluids from molecular dynamics simulations: application of a new imposed-flux method[J]. The Journal of Chemical Physics, 2000, 113(18):8080-8084. doi: 10.1063/1.1312309 URL
[27]	KROONBLAWD M P, SEWELL T D. Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)[J]. The Journal of Chemical Physics, 2013, 139(7):074503. doi: 10.1063/1.4816667 URL
[28]	田贝贝, 陈丽珍, 张朝阳. HMX分子与晶体结构性能研究进展[J]. 含能材料, 2019, 27(10): 883-892.
	TIAN B B, CHEN L Z, ZHANG C Y. Review on structural properties of HMX molecular and crystals[J]. Chinese Journal of Energetic Materials, 2019, 27(10): 883-892. (in Chinese)
[29]	HAN G, GOU R J, REN F D, et al. Theoretical investigation into the influence of molar ratio on binding energy, mechanical property and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosive[J]. Computational and Theoretical Chemistry, 2017, 1109:27-35. doi: 10.1016/j.comptc.2017.03.044 URL
[30]	苗爽, 王涛, 王玉玲. 孔洞缺陷对B炸药性能影响的理论计算[J]. 原子与分子物理学报, 2019, 36(4):675-681.
	MIAO S, WANG T, WANG Y L. Theoretical calculation on effects of void defects on properties of composition B[J]. Journal of Atomic and Molecular Physics, 2019, 36(4):675-681. (in Chinese)
[31]	杭贵云, 余文力, 王涛, 等. 奥克托今/3-硝基-1,2,4-三唑-5-酮共晶炸药晶体缺陷的分子动力学研究[J]. 兵工学报, 2019, 40(1): 49-57. doi: 10.3969/j.issn.1000-1093.2019.01.007
	HAN G Y, YU W L, WANG T, et al. Molecular dynamics investigation on crystal defect of HMX/NTO cocrystal explosive[J]. Acta Armamentarii, 2019, 40(1): 49-57. (in Chinese) doi: 10.3969/j.issn.1000-1093.2019.01.007