纳米多晶铜中冲击波阵面的分子动力学研究

冲击波阵面反映材料在冲击压缩下的弹塑性变形行为以及屈服强度、应变率条件等宏观量, 还与冲击压缩后的强度变化联系. 本文使用分子动力学方法, 模拟研究了冲击压缩下纳米多晶铜中的动态塑性变形过程, 考察了冲击波阵面和弹塑性机理对晶界存在的依赖, 并与纳米多晶铝的冲击压缩进行了比较. 研究发现: 相比晶界对纳米多晶铝的贡献而言, 纳米多晶铜中晶界对冲击波阵面宽度的影响较小; 并且其塑性变形机理主要以不全位错的发射和传播为主, 很少观察到全位错和形变孪晶的出现. 模拟还发现纳米多晶铜的冲击波阵面宽度随着冲击应力的增加而减小, 并得到了冲击波阵面宽度与冲击应力之间的定量反比关系, 该定量关系与他人纳米多晶铜模拟结果相近, 而与粗晶铜的冲击压缩实验结果相差较大.     

晶界对纳米多晶铝中冲击波阵面结构影响的分子动力学研究

用分子动力学方法研究了纳米多晶铝在冲击加载下的冲击波阵面结构及塑性变形机理.模拟研究结果表明:在弹性先驱波之后,是晶界间滑移和变形主导了前期的塑性变形机理;然后是不全位错在界面上成核和向晶粒内传播,然后在晶粒内形成堆垛层错、孪晶和全位错的过程主导了后期的塑性变形机理.冲击波阵面扫过之后留下的结构特征是堆垛层错和孪晶留在晶粒内,大部分全位错则湮灭于对面晶界.这个由两阶段塑性变形过程导致的时序性塑性波阵面结构是过去未见报道过的. 关键词： 晶界 塑性变形 冲击波阵面 分子动力学     

Molecular dynamics simulation of the plastic behavior anisotropy of shock-compressed monocrystal nickel

Molecular dynamics simulations were used to study the plastic behavior of monocrystalline nickel under shock compression along the [100] and [110] orientations. The shock Hugoniot relation, local stress curve, and process of microstructure development were determined. Results showed the apparent anisotropic behavior of monocrystalline nickel under shock compression. The separation of elastic and plastic waves was also obvious. Plastic deformation was more severely altered along the [110] direction than the [100] direction. The main microstructure phase transformed from face-centered cubic to body-centered cubic and generated a large-scale and low-density stacking fault along the family of { 111 } crystal planes under shock compression along the [100] direction. By contrast, the main mechanism of plastic deformation in the [110] direction was the nucleation of the hexagonal, close-packed phase, which generated a high density of stacking faults along the [110] and[1?10] directions.     

Mesoscale plastic flow instability in a solid under high-rate deformation

Here we consider high-rate deformation in solids in the context of a nonlocal transport theory, present a dynamic stress-strain diagram with elastic and plastic portions defined from a single standpoint, determine the conditions for pulse stress accumulation, and propose a mathematical model of momentum and energy exchange between scales and an instability criterion for transient plastic flow under shock loading. Phe instability criterion for high-rate deformation is verified by the example of shock loading of high-strength 30CrNi4Mo steel.     

多孔脆性材料对高能量密度脉冲的吸收和抵抗能力

作用在脆性结构材料表面的高能量密度脉冲会以冲击波的形式传播进入材料内部, 导致压缩破坏和功能失效. 通过设计并引入微孔洞, 显著增强了脆性材料冲击下的塑性变形能力, 从而使脆性结构材料可以有效地吸收耗散冲击波能量, 并抑制冲击诱导裂纹的扩展贯通. 建立格点-弹簧模型并用于模拟研究致密和多孔脆性材料在高能量密度脉冲加载下的冲击塑性机理、能量吸收耗散过程和裂纹扩展过程. 冲击波压缩下孔洞塌缩, 导致体积收缩变形和滑移以及转动变形, 使得多孔脆性材料表现出显著的冲击塑性. 对致密样品、气孔率5%和10%的多孔样品吸能能力的计算表明, 多孔脆性材料吸收耗散高能量密度脉冲的能力远优于致密脆性材料. 在短脉冲加载下, 相较于遭受整体破坏的致密脆性材料, 多孔脆性材料以增加局部区域的损伤程度为代价, 阻止了严重的冲击破坏扩展贯通整个样品, 避免了材料的整体功能失效.     

层错四面体对单晶铜层裂行为影响的分子动力学研究

层错四面体是一种典型的三维空位型缺陷,广泛存在于受辐照后的面心立方金属材料中,对材料的力学性能有显著的影响.目前,关于层错四面体对辐照材料层裂行为的影响还缺乏深入系统的研究.本文使用分子动力学方法模拟了含有层错四面体的单晶铜在不同冲击速度下的层裂行为,对整个冲击过程中的自由表面速度及微结构演化等进行了深入的分析.研究发现,层错四面体在冲击波作用下会发生坍塌,并进一步诱导材料产生位错、层错等缺陷.在中低速度加载下,层错四面体坍塌引起的缺陷快速向周围扩展,为孔洞提供了更宽的形核区域,促进了孔洞的异质成核,造成材料层裂强度大幅度减小.当冲击速度较高时,层错四面体坍塌导致的局部缺陷对材料的层裂强度不再有明显影响.     

Influence of plastic deformation on fracture of an aluminum single crystal under shock-wave loading

The plastic deformation and the onset of fracture of single-crystal metals under shock-wave loading have been studied using aluminum as an example by the molecular dynamics method. The mechanisms of plastic deformation under compression in a shock wave and under tension in rarefaction waves have been investigated. The influence of the defect structure formed in the compression wave on the spall strength and the fracture mechanism has been analyzed. The dependence of the spall strength on the strain rate has been obtained.     

分子动力学中应变分析的统计矩方法及应用

分子动力学模拟研究金属的力学性质, 需要采用合适的应变分析方法研究金属的变形特征及其演化规律. 金属材料复杂变形的局部应变特征缺乏简便有效的分析手段, 整体变形也没有合适的描述方法. 本文提出分子动力学中应变分析的统计矩方法, 通过统计矩建立了微观量和宏观应变的关联. 在单晶单轴加载、纳米多晶剪切和冲击加载下的应用表明, 矩应变分析方法可以很好的描述和评估材料的局部变形和整体变形特征, 并通过应变不均匀度鉴别材料的局部塑性变形和弹性变形, 是深入研究复杂结构材料变形机理的一种有效的通用分析方法.     

Critical measurements for validation of constitutive equations under shock and impact loading conditions

Interpretation of the data often requires numerical simulations of the experiments and comparisons with the data. However, determination of an appropriate set of values for parameters in constitutive equations valid under shock and high strain rate loading remains one of the most difficult tasks for material model developers. Most researchers employ experimental data obtained under idealized stress/strain states in the model parameter calibration scheme. Since the dynamic response of materials is very complex, especially the failure response, the generality of the model parameters is highly questionable. For example, the fracturing of ceramic materials involves nucleation, propagation, and coalescence of microcracks under shock and impact. The dynamic deformation processes in ceramics include dynamic pore collapse, dislocation generation, twinning, and microcracking. When shocked above the Hugoniot elastic limit, the ceramic deformation becomes inelastic; therefore, the constitutive model formulation should consider modeling the effects of these various processes on the degradation of strength and stiffness of ceramic. This paper presents a brief summary of diagnostic measurements and modeling techniques associated with validation and verification of ceramic constitutive/damage models under high strain rate, shock, and penetration loading applications.     

激光冲击强化“残余应力洞”的形成机制

利用ABAQUS有限元软件进行了单个圆形高斯光斑的激光冲击强化数值模拟,分析材料表面光斑中心区域形成的"残余应力洞"现象,并通过分析材料的动态力学响应特征揭示了"残余应力洞"的形成机制。结果表明:在冲击波加载时,光斑边界处会产生很强的剪切应力,形成向四周传播的表面稀疏波和向材料内部传播的剪切波。当稀疏波同时传播到光斑中心,发生相遇、汇聚,使材料产生急剧的上下位移过程,造成冲击波加载塑性变形后的二次塑性变形。二次塑性变形中形成了较大的剪切塑性应变,并降低了冲击波加载阶段产生的轴向和径向塑性应变,使残余压应力降低,从而形成"残余应力洞"。     

高应变率下材料行为的分子动力学研究

 本文用分子动力学方法研究了高应变率下晶体材料的力学行为。在冲击加载下，晶体材料中产生了位错和塑性变形。在强冲击时还可出现相变变化。在讨论应变率变化时，获得了屈服强度随应变率增大而增高的结果。     

Dynamics of the deformation and destruction of a heterogeneous body (granite) under the influence of an electric discharge

The device is constructed, which makes it possible to simultaneously detect, with a time resolution of 10 ns, fractoluminescence as well as electromagnetic emission and surface deformation observed in a solid during its destruction under the effect of a shock wave. Using this device, time dependences of deformation and destruction of the granite plate caused by an electric breakdown with an energy of 0.2 J in air near its surface are investigated. It is found that the breakdown causes the appearance of a shock wave in granite, the velocity of which is ～5 km/s. The shock wave stimulates emission of a plasma consisting of atoms and ions, which enter into the graphite composition, from the granite surface. It is assumed that the appearance of the plasma is caused by cumulation of the shock wave energy in micropores contained in graphite.     

冲击作用下HMX晶体孔洞塌缩热点生成机制的细观数值模拟

热点的形成、点火以及成长过程是理解非均匀炸药冲击起爆的关键.采用离散元法,对冲击作用下含孔洞的HMX晶体进行了细观数值模拟.计算结果表明:在较低冲击作用下,孔洞边缘发生了较大的剪切变形,粘塑性功形成热点;而在较高冲击作用下,孔洞塌缩产生射流,汇聚流动,冲击下游炸药形成热点,并获得了孔洞塌缩和热点生成演化的细观过程.     

孪晶对Be材料冲击加-卸载动力学影响的数值模拟研究

在高压、高应变率加载条件下,孪晶变形对材料的塑性变形具有重要的贡献,而目前孪晶对金属材料的动态屈服强度、冲击响应等的影响还没有被充分揭示.为此,本文考虑孪晶变形和晶粒碎化,针对铍(Be)材料在高应变率加载下的动态力学响应发展了含孪晶的热弹-黏塑性晶体塑性模型.经过和实验结果的对比,发现该模型可以更准确地预测Be材料在动态加载下,尤其是高压动态加载下的屈服强度.进一步,基于该塑性模型研究了Be材料在冲击加载下的准弹性卸载行为,结果表明剪切波速随着压力和剪应变的变化而发生变化是材料产生准弹性卸载现象的主要原因.此外,研究了冲击波卸载过程中Be材料孪晶的演化过程,发现Be材料卸载过程中也伴随着孪晶的产生.     

含微孔洞脆性材料的冲击响应特性与介观演化机制

微孔洞显著地影响着脆性材料的冲击响应,理解其介观演化机制和宏观响应规律将使微孔洞有利于而无害于脆性材料的工程应用.通过建立能够准确表现材料弹性性质和断裂演化的格点-弹簧模型,本文揭示了孔洞的演化对于脆性材料的影响.冲击下孔洞导致的塌缩变形和从孔洞发射的剪切裂纹所导致的滑移变形产生了显著的应力松弛,并调制了冲击波的传播.在多孔脆性材料中,冲击波逐渐展宽为弹性波和变形波.变形波在宏观上类似于延性金属材料的塑性波,在介观上对应于塌缩变形和滑移变形过程.样品中的气孔率决定了脆性材料的弹性极限,气孔率和冲击应力共同影响着变形波的传播速度和冲击终态的应力幅值.含微孔洞脆性材料在冲击波复杂加载实验、功能材料失效的预防、建筑物防护等方面具有潜在的应用价值.所获得的冲击响应规律有助于针对特定应用优化设计脆性材料的冲击响应和动态力学性能.     

Molecular Dynamic Simulation of High Speed Deformation Effect on Microstructure Change in Thermal Heated Metals

In the present paper computer simulation of high-speed deformation (shock wave propagation) by molecular dynamic method is performed in thin copper sample, having the form of rectangular parallelepiped (10 a ‐ 10 a ‐ 20 a , where a is the lattice constant) with 8000 atoms. On the surfaces Z 0 =0 and Z max =20 a the mirror boundary conditions with rigid walls and the periodic boundary conditions along X and Y directions corresponding to short sides of deformed crystal are used, which allows to investigate the reflection of shock wave from the surfaces in Z direction. The changes of microstructure have been investigated up to 12 ps. The numerical calculations of microstructure changes have been performed here taking into account the effect of thermal heating of crystal lattice before shock wave front. The numerical results show that comparing with the propagation of shock waves under room temperature in thermal heated structure additional displaced atoms (vacancies and interstitials) are produced. The obtained results show that the production of point defects during high-speed deformation is determined by the thermal softening of microstructure and generation rate of point defects very strong increases with an increasing of high speed deformation rate. The peculiarities of microstructure changes in deformed copper are analyzed here at the different initial temperatures and various high-speed deformations (average ion velocities behind shock wave).     

设计脆性材料的冲击塑性

通过微结构设计提升脆性功能材料的冲击塑性, 将有助于避免或延缓失效的发生. 提出在脆性材料中植入特定的微小孔洞以改善其冲击塑性的设计方法. 采用一种能够定量表现脆性材料力学性质的格点-弹簧模型, 研究了孔洞排布方式对脆性材料冲击响应的影响. 孔洞随机排布的多孔脆性材料具有明显高于致密脆性材料的冲击塑性, 而设计规则的孔洞排布方式将有助于进一步提升脆性材料的冲击塑性. 对150 m/s活塞冲击下气孔率5%的多孔样品的介观变形特征分析表明, 孔洞规则排布的样品中孔洞贯通和体积收缩变形占主导, 而孔洞随机排布的样品中剪切裂纹长距离扩展和滑移与转动变形占主导. 尽管在宏观的Hugoniot应力-应变曲线上, 两种孔洞排布方式的样品都表现出三段式响应特征(线弹性阶段、塌缩变形阶段和滑移与转动变形阶段), 但孔洞规则排布时孔洞塌缩变形阶段对整体冲击塑性的贡献更大. 研究揭示的规则排布孔洞增强脆性材料冲击塑性的原理, 将有助于脆性材料冲击诱导功能失效的预防.     

Computer simulation of the relation between mechanical behavior and structural evolution of oxide ceramics under dynamic loading

Computer simulation is used to investigate the deformation and damage processes taking place in brittle porous oxide ceramics under intense dynamic loading. The pore structure is shown to substantially affect the size of the fragments and the strength of the materials. In porous ceramics subjected to shock loading, deformation is localized in mesoscopic bands having characteristic orientations along, across, and at ∼45° to the direction of propagation of the shock wave front. The localized-deformation bands may be transformed into macroscopic cracks. A method is proposed for a theoretical estimation of the effective elastic moduli of ceramics with pore structure without resorting to well-known hypotheses for the relation between elastic moduli and porosity of the materials.     

Deformation and Spallation of Explosive Welded Steels under Gas Gun Shock Loading

We investigate deformation and spallation of explosive welded bi-steel plates under gas gun shock loading. Free surface histories are measured to obtain the Hugoniot elastic limit and spall strengths at different impact velocities.Pre-and post-shock microstructures are characterized with optical metallography, scanning electron microscopy,and electron backscatter diffraction. In addition, the Vickers hardness test is conducted. Explosive welding can result in a wavy steel/steel interface, an ultrafine grain region centered at the interface, and a neighboring high deformation region, accompanied by a hardness with the highest value at the interface. Additional shock compression induces a further increase in hardness, and shock-induced deformation occurs in the form of twinning and dislocation slip and depends on the local substructure. Spall damage nucleates and propagates along the ultrafine grain region, due to the initial cracks or weak interface bonding. Spall strengths of bimetal plates can be higher than its constituents. Plate impact offers a promising method for improving explosive welding.     

Simulations of X‐ray diffraction of shock‐compressed single‐crystal tantalum with synchrotron undulator sources

Polychromatic synchrotron undulator X‐ray sources are useful for ultrafast single‐crystal diffraction under shock compression. Here, simulations of X‐ray diffraction of shock‐compressed single‐crystal tantalum with realistic undulator sources are reported, based on large‐scale molecular dynamics simulations. Purely elastic deformation, elastic–plastic two‐wave structure, and severe plastic deformation under different impact velocities are explored, as well as an edge release case. Transmission‐mode diffraction simulations consider crystallographic orientation, loading direction, incident beam direction, X‐ray spectrum bandwidth and realistic detector size. Diffraction patterns and reciprocal space nodes are obtained from atomic configurations for different loading (elastic and plastic) and detection conditions, and interpretation of the diffraction patterns is discussed.