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)

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)

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)

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 http://doi.org/10.1007/s10853-006-0387-y https://link.springer.com/10.1007/s10853-006-0387-y https://link.springer.com/10.1007/s10853-006-0387-y

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)

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)

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 .

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 http://doi.org/10.1016/j.cej.2021.132310 https://linkinghub.elsevier.com/retrieve/pii/S1385894721038894 https://linkinghub.elsevier.com/retrieve/pii/S1385894721038894

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. 基于聚黑（JH）-14C传爆药的小隔板试验方法及结果，建立了小隔板试验有限元模型并进行了模拟计算，确定了密度为1.65 g/cm³时JH-14C的Lee-Tarver参数。以RDX-8701为主发药柱，对实际装药条件下JH-14C的传爆装置进行了冲击起爆实验，得到了钢鉴定块的凹坑深度。根据小隔板试验确定的JH-14C传爆药Lee-Tarver参数，建立了全尺寸的冲击起爆实验有限元模型，并对比分析了模拟结果与实验结果，通过改变导爆药柱顶部的钢隔板厚度，确定了JH-14C的传爆装置发生冲击起爆的临界钢隔板厚度。结果表明，冲击起爆实验中钢鉴定块的凹坑深度约为2.1 mm，模拟计算结果与实验结果基本吻合；JH-14C的传爆装置冲击起爆的临界钢隔板厚度在4~5 mm。

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)

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)

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 http://doi.org/10.1063/1.2214639 https://pubs.aip.org/jap/article/100/2/024908/145790/Elastic-plastic-shock-wave-profiles-in-oriented https://pubs.aip.org/jap/article/100/2/024908/145790/Elastic-plastic-shock-wave-profiles-in-oriented Plate impact experiments were performed on oriented single crystals of the energetic material cyclotrimethylene trinitramine (RDX). The experiments were performed to determine the anisotropic dynamic yield point for the RDX crystal, as well as to provide data for continuum modeling efforts. Impact was on the (111), (210), and (100) planes to access 3, 2, and 0 slip systems, respectively. Velocity history profiles were measured using Doppler interferometry. Impacts on the (210) plane resulted in nominally conventional results, with distinct elastic and plastic waves, stress relaxation, elastic precursor decay, and increasing wave separation with propagation distance. Velocity profiles from impacts on the (111) plane had no discernable precursor, although an inflection seen in the thicker samples might be the nearly overdriven elastic wave. Wave arrival times signaled a slower elastic wave speed in the (111) profiles. Several unexpected features were observed in the elastic precursor of the profiles from impacts on the (100) plane. Up to three distinct step features were resolved in these profiles in the region of the elastic precursor; these features are not understood. In preparing samples for these experiments, it was noted that the (100) crystal slabs were exceptionally brittle. Wave speeds determined from the shock experiments were consistent with both pulse-echo wave speed measurements and wave speeds calculated from the measured elastic tensor. The elastic limit, as indicated by the peak of the leading wave, was relatively isotropic.

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 http://doi.org/10.1179/174328406X91122 http://journals.sagepub.com/doi/10.1179/174328406X91122 http://journals.sagepub.com/doi/10.1179/174328406X91122 Organic and inorganic explosives were first developed and put into service in the 19th century, before there was much understanding of how the energy release mechanisms differed from those of the long established gunpowder. Theoretical advances in the understanding of shock waves combined with improvements in photographic and electronic techniques led to the hypothesis that a detonation is a shock wave maintained by the rapid release of chemical energy. Studies of accidental ignitions/initiations showed that explosive events can occur even when the energy input is much less than that required to heat the bulk explosive to the deflagration temperature. Hence, the highly fruitful idea of the localised hot spot was conceived. Apart from electrical stimuli, the main hot spot mechanisms are currently accepted as being adiabatic asymmetric collapse of gas spaces (producing gas heating, jetting, viscoplastic work) and the rubbing together of surfaces as in friction or adiabatic shear. Initiation mechanisms are also connected with the anisotropy of plasticity and fracture in explosive crystals. Decomposition of molecules can take place as they are forced past each other in a deforming crystal. There is, however, still much to discover about reaction pathways. Novel optical and electron microscopy techniques have given a great deal of new and precise information about displacements and failure mechanisms when explosive crystals are bonded together using polymers. The deflagration–detonation transition (DDT) has been extensively studied in model one- and two-dimensional systems.

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 http://doi.org/10.14077/j.issn.1007-7812.2016.04.001 为总结三十年来火炸药、防化器材行业科研工作的经验,表彰三十年来,尤其是“六五”期间为本行业的发展,为国防现代化做出突出贡献的先进集体、先进课题组和先进个人,原兵器部四局于1987年2月26～3月1日在西安召开了总结表彰大会。

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)

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 http://doi.org/10.6052/0459-1879-14-160 利用微纳米压痕实验测定β-HMX 单晶(010) 晶面和α-RDX 单晶(210) 晶面的力学性能参数和微观破坏特征,并利用数值拟合确定了含能单晶的部分本构参数. 通过微纳米压痕实验连续刚度法(CSM) 得到HMX 单晶和RDX 单晶的弹性模量和硬度,RDX 单晶的硬度和模量都大于HMX 单晶,其硬度值均表现出一定的尺寸效应. 利用原子力显微镜(AFM) 分析了HMX 单晶和RDX 单晶的微观破坏机理,裂纹随着载荷的增大生成并扩展,裂纹面产生方向为晶体的最易解理破坏方向. 利用ABAQUS 有限元软件进行了纳米压痕数值模拟,结合微纳米压痕实验加卸载曲线,选取了合适的含能单晶塑性损伤本构模型的损伤本构参数.

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 http://doi.org/10.6052/0459-1879-14-160 <p>Nano-indentation experiments and numerical simulations using ABAQUS software are performed to investigate the mechanics responses of energetic crystals. Continuous stiffness method based nano-indentation tests was employed to obtain the elastic modulus and hardness of <em>&beta;</em>-HMX crystal (010) face and <em>&alpha;</em>-RDX crystal (210) face. The modulus and hardness can be induced from the load-displacement curves. The hardness value of the energetic crystals shows size effect. Microstructure fracture behaviors were analyzed using atomic force microscope (AFM) observations. It has been found that cracks initiate and expand with the increase of load force. The direction of the crack is also the cleavage direction of the energetic crystal. The finite element code ABAQUS is applied to simulate the nano-indentation experiments. Some parameters measured by the experiment have been used in validating the damaged plasticity constitutive model parameters for finite element simulations. The consistency between the experimental and the numerical simulated results is strong evidence for verifying the damaged plasticity constitutive model. The results presented here may be crucial in predicting the ignition mechanism of energetic crystals.</p>

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)

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 .

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 .

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 .

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)

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 http://doi.org/10.1002/prep.v40.3 https://onlinelibrary.wiley.com/toc/15214087/40/3 https://onlinelibrary.wiley.com/toc/15214087/40/3

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 http://doi.org/10.1063/1.1599273 https://pubs.aip.org/jcp/article/119/14/7417/534469/A-molecular-dynamics-simulation-study-of-elastic https://pubs.aip.org/jcp/article/119/14/7417/534469/A-molecular-dynamics-simulation-study-of-elastic Atomistic simulations were used to calculate the isothermal elastic properties for β-, α-, and δ-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The room-temperature isotherm for each polymorph was computed in the pressure interval 0⩽p⩽10.6 GPa and was used to extract the initial isothermal bulk modulus Ko and its pressure derivative using equations of state employed previously in experimental studies of the β-HMX isotherm. The complete elastic tensor for each polymorph was calculated at room temperature and atmospheric pressure. For the case of β-HMX, the calculated elastic tensor is compared to one based on a fit to sound speed data yielding reasonably good agreement. The bulk modulus of β-HMX obtained from equation-of-state fits to the room-temperature isotherm agrees well with that determined from the complete elastic tensor and from volume fluctuations at atmospheric pressure. However, the value of Ko obtained from the isotherm is sensitive to choice of equation of state fitting form and to the weighting scheme employed in the fit. Based upon simulation results and reanalysis of experimental data, the commonly accepted value of the initial isothermal bulk modulus for β-HMX should be revised from a value of ∼12.4–13.5 GPa to ∼15–16 GPa. The present report provides the first accurate determination of the elastic tensors and isotropic moduli for α- and δ-HMX. Predicted values of the shear moduli for α- and δ-HMX are more than a factor of 2 smaller than for β-HMX.

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 . 用分子动力学方法, 在295 K NVT系综和COMPASS力场下, 对环四甲撑四硝胺(HMX)晶体和F₂₃₁₁沿HMX (001), (010)和(100)晶面所构成PBXs模型的力学性能进行模拟研究. 结果表明, 加入F₂₃₁₁降低了HMX的刚性, 增强了它的延展性. 在HMX (100)面上添加F₂₃₁₁对提高体系的延展性较显著. 为考察温度对力学性能的影响及其机理, 在245～445 K范围完成对HMX (100)/F₂₃₁₁ PBX的MD模拟. 力学分析表明, 随温度增加HMX (100)/F₂₃₁₁的延展性呈抛物线变化规律, 归因于F₂₃₁₁分子链的运动及其构象随温度的变化.

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)

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)

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 http://doi.org/10.1023/A:1020046817543 http://link.springer.com/10.1023/A:1020046817543 http://link.springer.com/10.1023/A:1020046817543

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 http://doi.org/10.1063/1.3264972 https://pubs.aip.org/jcp/article/131/22/224703/949758/A-molecular-dynamics-simulation-study-of https://pubs.aip.org/jcp/article/131/22/224703/949758/A-molecular-dynamics-simulation-study-of Quantum chemistry-based dipole polarizable and nonpolarizable force fields have been developed for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Molecular dynamics simulations of TATB crystals were performed for hydrostatic pressures up to 10 GPa at 300 K and for temperatures between 200 and 400 K at atmospheric pressure. The predicted heat of sublimation and room-temperature volumetric hydrostatic compression curve were found to be in good agreement with available experimental data. The hydrostatic compression curves for individual unit cell parameters were found to be in reasonable agreement with those data. The pressure- and temperature-dependent second-order isothermal elastic tensor was determined for temperatures between 200 and 400 K at normal pressure and for pressures up to 10 GPa on the 300 K isotherm. Simulations indicate considerable anisotropy in the mechanical response, with modest softening and significant stiffening of the crystal with increased temperature and pressure, respectively. For most properties the polarizable potential was found to yield better agreement with available experimental properties.

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 http://doi.org/10.1063/1.1312309 https://pubs.aip.org/jcp/article/113/18/8080/458226/Thermal-conductivity-of-molecular-fluids-from https://pubs.aip.org/jcp/article/113/18/8080/458226/Thermal-conductivity-of-molecular-fluids-from We have applied a new nonequilibrium molecular dynamics (NEMD) method [F. Müller-Plathe, J. Chem. Phys. 106, 6082 (1997)] previously applied to monatomic Lennard-Jones fluids in the determination of the thermal conductivity of molecular fluids. The method was modified in order to be applicable to systems with holonomic constraints. Because the method involves imposing a known heat flux it is particularly attractive for systems involving long-range and many-body interactions where calculation of the microscopic heat flux is difficult. The predicted thermal conductivities of liquid n-butane and water using the imposed-flux NEMD method were found to be in a good agreement with previous simulations and experiment.

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 http://doi.org/10.1063/1.4816667 https://pubs.aip.org/jcp/article/139/7/074503/73232/Theoretical-determination-of-anisotropic-thermal https://pubs.aip.org/jcp/article/139/7/074503/73232/Theoretical-determination-of-anisotropic-thermal Bond stretching and three-center angle bending potentials have been developed to extend an existing rigid-bond 1,3,5-triamino-2,4,6-trinitrobenzene molecular dynamics force field [D. Bedrov, O. Borodin, G. D. Smith, T. D. Sewell, D. M. Dattelbaum, and L. L. Stevens, J. Chem. Phys. 131, 224703 (2009)10.1063/1.3264972] for simulations requiring fully flexible molecules. The potentials were fit to experimental vibrational spectra and electronic structure predictions of vibrational normal modes using a combination of zero kelvin eigenmode analysis for the isolated molecule and power spectra for the isolated molecule and crystal. A reverse non-equilibrium molecular dynamics method [F. Müller-Plathe, J. Chem. Phys. 106, 6082 (1997)10.1063/1.473271] was used to obtain the room temperature, atmospheric pressure thermal conductivity along three directions in a well-defined, non-orthogonal basis. The thermal conductivity was found to be significantly anisotropic with values 1.13 ± 0.07, 1.07 ± 0.07, and 0.65 ± 0.03 W m−1 K−1 for directions nominally parallel to the a, b, and c lattice vectors, respectively.

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)

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 http://doi.org/10.1016/j.comptc.2017.03.044 https://linkinghub.elsevier.com/retrieve/pii/S2210271X17301779 https://linkinghub.elsevier.com/retrieve/pii/S2210271X17301779

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)

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 http://doi.org/10.3969/j.issn.1000-1093.2019.01.007 为研究晶体缺陷对奥克托今（HMX）/3-硝基-1,2,4-三唑-5-酮（NTO）共晶炸药稳定性、感度、爆轰性能与力学性能的影响，分别建立了“完美”型与含有掺杂、空位与位错缺陷的共晶炸药模型。采用分子动力学方法，预测了“完美”型与缺陷模型的性能，得到了不同模型的结合能、引发键键长分布、键连双原子作用能、内聚能密度、爆轰参数与力学性能参数，并进行了比较。结果表明：由于晶体缺陷的影响，造成炸药结合能减小，稳定性变差；缺陷晶体的引发键最大键长增大，键连双原子作用能与内聚能密度减小，炸药感度升高，安全性减弱；缺陷晶体的密度、爆速与爆压减小，能量密度与威力降低；与“完美”型晶体相比，缺陷晶体的拉伸模量、体积模量与剪切模量减小，柯西压力增大，炸药刚性与硬度减弱，柔性与延展性增强。

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 http://doi.org/10.3969/j.issn.1000-1093.2019.01.007 The “perfect” and defective cocrystal models with adulteration, vacancy and dislocation are established to investigate the influence of crystal defect on stability, sensitivity, detonation performance and mechanical property of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/ 3-nitro-1,2,4-triazol-5-one (NTO) cocrystal explosive. Molecular dynamics method is applied to predict the properties of the proposed crystal models. The binding energy, bond length distribution of trigger bond, interaction energy of trigger bond, cohesive energy density, detonation parameters and mechanical properties were obtained and compared. The results show that the binding energy of explosive is declined and its stability is weakened due to the influence of crystal defect. The maximum trigger bond length of defective crystal model is increased, while the interaction energy of trigger bond and the cohesive energy density are decreased, meaning that the sensitivity of explosive is increased and its safety is worsened. The density, detonation velocity and detonation pressure of defective crystal model are declined, indicating that the energy density and power are lessened. Compared with the “perfect” crystal model, the tensile modulus, bulk modulus and shear modulus of defective crystal model are decreasaed, and Cauchy pressure is increased, namely, the rigidity and stiffness are declined and the plastic property and ductility are increased.Key