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.     

单晶铜在动态加载下空洞增长的分子动力学研究

冲击载荷下延性材料的损伤是材料中微空洞的产生和长大演化的结果.利用分子动力学模拟 方法对延性金属单晶铜中单个空洞在动态加载下的演化发展进行了研究，得到了空洞增长过 程中的应力分布及空洞增长演化随冲击强度变化的规律.模拟结果表明，动态加载下的前期 压缩过程对后期拉伸应力场作用下的空洞增长演化特征有不可忽视的影响，微空洞增长的阈 值则与单晶实验中层裂强度随拉伸应力作用时间减少而增加的趋势相一致. 关键词： 层裂 分子动力学 动态加载 空洞     

Molecular dynamics simulation on elastoplastic properties of the void expansion in nanocrystalline copper

Influences of different factors on the elastic-plastic properties of nanocrystalline copper containing a void are studied by the molecular dynamics method. The radius of the circular plate is 30a, while the radius of the void is 5a (a is 0.3615 nm for the lattice constant of bulk copper). The effects of crystal orientation, the void ellipticity, loading rate, and temperature of nanocrystalline copper are discussed. The elastic-plastic deformation of nanocrystalline under inner pressure is investigated in this research. The plastic zone is determined according to the dislocation nucleation from the edge of the void. The simulation results show that there are different deformation mechanisms under different crystal orientations, and the nanocrystalline copper can be strengthened by changing the void shape, decreasing the loading rate, and lowering the temperature. And the plastic zone initiation and growth are further explained. The change of different conditions has a great influence on plastic zone.     

On the homogeneous nucleation and propagation of dislocations under shock compression

The dynamic response of crystalline materials subjected to extreme shock compression is not well understood. The interaction between the propagating shock wave and the material’s defect occurs at the sub-nanosecond timescale which makes in situ experimental measurements very challenging. Therefore, computer simulation coupled with theoretical modelling and available experimental data is useful to determine the underlying physics behind shock-induced plasticity. In this work, multiscale dislocation dynamics plasticity (MDDP) calculations are carried out to simulate the mechanical response of copper reported at ultra-high strain rates shock loading. We compare the value of threshold stress for homogeneous nucleation obtained from elastodynamic solution and standard nucleation theory with MDDP predictions for copper single crystals oriented in the [0 0 1]. MDDP homogeneous nucleation simulations are then carried out to investigate several aspects of shock-induced deformation such as; stress profile characteristics, plastic relaxation, dislocation microstructure evolution and temperature rise behind the wave front. The computation results show that the stresses exhibit an elastic overshoot followed by rapid relaxation such that the 1D state of strain is transformed into a 3D state of strain due to plastic flow. We demonstrate that MDDP computations of the dislocation density, peak pressure, dynamics yielding and flow stress are in good agreement with recent experimental findings and compare well with the predictions of several dislocation-based continuum models. MDDP-based models for dislocation density evolution, saturation dislocation density, temperature rise due to plastic work and strain rate hardening are proposed. Additionally, we demonstrated using MDDP computations along with recent experimental reports the breakdown of the fourth power law of Swegle and Grady in the homogeneous nucleation regime.     

Phase transitions in femtosecond laser ablation

In this study we simulate an interaction of femtosecond laser pulses (100 fs, 800 nm, 0.1-10 J/cm²) with metal targets of Al, Au, Cu, and Ni. For analysis of laser-induced phase transitions, melting and shock waves propagation as well as material decomposition we use an Eulerian hydrocode in conjunction with a thermodynamically complete two-temperature equation of state with stable and metastable phases. Isochoric heating, material evaporation from the free surface of the target and fast propagation of the melting and shock waves are observed. On rarefaction the liquid phase becomes metastable and its lifetime is estimated using the theory of homogeneous nucleation. Mechanical spallation of the target material at high strain rates is also possible as a result of void growth and confluence. In our simulation several ablation mechanisms are taken into account but the main issue of the material is found to originate from the metastable liquid state. It can be decomposed either into a liquid-gas mixture in the vicinity of the critical point, or into droplets at high strain rates and negative pressure. The simulation results are in agreement with available experimental findings.     

晶粒尺度对延性金属材料层裂损伤的影响

微细观结构对材料动态损伤、破坏的影响是目前国内外力学领域的研究热点之一. 基于相关文献的实验结果, 通过理论分析, 给出了一个新的反映晶粒尺度效应的孔洞成核模型, 并将其耦合到延性金属材料层裂损伤模型中. 采用数值方法分析了晶粒尺度对高纯铜材料层裂损伤演化过程的影响. 计算结果显示: 随着材料平均晶粒尺度的增加, 自由面速度回跳点降低, 回跳后速度曲线的斜率增加; 损伤材料内部的孔洞数减少、平均孔洞尺寸增大.计算结果与相关文献所报道的实验 分析结果定性上符合较好. 该结果对于层裂损伤的深入研究具有一定的启发性. 关键词： 层裂 晶粒尺度 延性金属材料 冲击     

Molecular dynamics study of void effect on nanoimprint of single crystal aluminum

Pre-existing defects can alter mechanical behavior of materials significantly under applied load. In current study molecular dynamics (MD) simulations are performed to reveal pre-existing void effect on nanoimprint of single crystal Al thin films, such as deformation mechanism and spring back phenomenon. Current simulation results show void acts as strong barrier to dislocation motion, although plastic deformation is dominantly controlled by dislocation activities. It indicates the void volume fraction has strong influence on nanoimprint: the larger the void volume fraction, the smaller the maximum force required for initial dislocation nucleation, and the stronger the interaction between extended dislocation and void. It also demonstrates that there is a critical void volume fraction for minimum spring back, which is resulted from competition between two roles affecting dislocation annihilation.     

Microscopic spallation mechanisms induced by a pulse laser at the solid-state interface

This paper presents a study of the transient behavior of structural dynamics and the associated innovatory microscopic spallation mechanism at the solid-state interface, induced by an incident femtosecond pulse laser. By detailed structural dynamic analysis, using the technique of molecular dynamics simulation, the spallation mechanism at the solid–solid interface is observed. The occurrence of structural spallation is mainly characterized by extraordinary expansion dynamics and tensile stress that induces interior structural void defect coalescence, eventually leading to cracking. The microscopic phenomenon of moderate ductile fracturing at the solid–solid interface is identified. A high strain rate in the order of 10⁹ s^-1 is observed. Both aforementioned phenomena are analogous to the experimental results of metal-film spallation excited by a pulse laser. Moreover, it is also shown that the critical value of the stain rate is one of the dominant factors that influences the occurrence and mechanism of structural spallation. The results of simulations reveal that the thin-film structure is safe if the strain rate is below certain critical values. The critical damage threshold is evaluated and technical suggestions to avoid interfacial fracture are also presented. PACS 02.70.Ns; 42.62.-b; 64.60.Ht; 61.72.Cc; 64.60.-i     

Effects of void shape and orientation on the elastoplastic properties of spheroidally voided single-crystal and nanotwinned copper

ABSTRACT

Void nucleation, growth and coalescence have been identified as the leading cause of ductile damage in metallic materials. To understand the underlying deformation and damage mechanisms, extensive theoretical, experimental and simulation efforts have been attempted on spherically voided metals. In this work, molecular dynamics simulations are performed to analyze the uniaxial straining deformation behaviours of both single-crystal and nanotwinned copper materials embedded with a preexisting spheroidal void. The coupling effects among twin boundary, spheroidal void aspect ratio and orientation on unidirectional elastoplastic behaviours are systematically examined. The dislocation-induced plastic deformation mechanism is also examined and compared with the one due to a perfectly spherical cavity. Simulation results show that elastic modulus increases with both spheroidal void aspect ratio and orientation. So do the yield stress, the first peak stress and the plasticity index. Another peak stress exists for most cases, except for a prolate void embedded in nanotwinned specimens. The slope between peak stresses decreases with both the spheroidal aspect ratio and orientation. The incorporation of a twin boundary results in lower elastic modulus, higher yield strength and smaller plasticity index. For an oblate void, the twin boundary gives rise to more severe strain softening behaviour. The dislocation extraction algorithm illustrates that the continuous nucleation, propagation and reaction of dislocations emanated from both the void front and twin boundary are responsible for the ductile damage of spheroidally voided crystals. The lower dislocation densities found in nanotwinned specimens indicate the desired suppression effects of twin boundary on dislocation activities.     

FeCoCrCuNi高熵合金裂纹及孔洞结构力学与微观构象演化机理的分子动力学模拟研究

本文采用分子动力学方法研究了FeCoCrCuNi高熵合金裂纹及孔洞模型结构在不同轴向拉伸应变速率下的力学与微观结构演化机理. 结果表明：应变速率越高FeCoCrCuNi裂纹结构对应更高的过冲应变和过冲应力,其主要原因是高拉伸速率会导致高强度的BCC结构及孪晶结构的生成,而BCC结构及孪晶结构的产生进而会抑制应力的下降,通过应力-应变曲线,可知FeCoCrCuNi裂纹模型在轴向应力作用下表现为塑性形变. 对于不同尺寸的孔洞FeCoCrCuNi裂纹模型的应力模拟与结构分析,可以得出：孔洞尺寸越大, FeCoCrCuNi裂纹结构对应的过冲应变和过冲应力越小,其主要原因是大尺寸的孔洞造成孔洞之间产生裂纹的,进而会影响这个材料的屈服应变和屈服强度.     

一个新的损伤演化方程及其在层裂中的应用

 采用统计细观损伤力学方法,基于延性金属断裂过程的孔洞演化机理,提出一个新的损伤演化方程,该方程在一定的条件下与由空心球体胞模型导出的损伤方程形式相同。在此基础上,将新的损伤演化方程编入一维Lagrange有限差分动力学程序,对OFHC铜的平板对称正碰撞层裂实验进行了数值模拟,计算结果与实验吻合得较好。     

Microscopic mechanisms of short pulse laser spallation of molecular solids

The mechanisms of photomechanical spallation are investigated in a large-scale MD simulation of laser interaction with a molecular target performed in an irradiation regime of inertial stress confinement. The relaxation of laser-induced thermoelastic stresses is found to be responsible for the nucleation, growth, and coalescence of voids in a broad sub-surface region of the irradiated target. The depth of the region subjected to void evolution is defined by the competition between the evolving tensile stresses and thermal softening of the material due to the laser heating. The initial void volume distribution obtained in the simulation of laser spallation can be well described by a power law. A similar volume distribution is obtained in a series of simulations of uniaxial expansion of the same molecular system performed at a strain rate and temperature realized in the irradiated target. Spatial and time evolution of the laser-induced pressure predicted in the MD simulation of laser spallation is related to the results of an integration of a thermoelastic wave equation. The scope of applicability of the continuum calculations is discussed. PACS 79.20.Ds; 61.80.Az; 02.70.Ns; 83.60.Uv     

Investigation on dislocation-based mechanisms of void growth and coalescence in single crystal and nanotwinned nickels by molecular dynamics simulation

Abstract

Molecular dynamics simulations were conducted to elucidate dislocation mechanisms of the void growth and coalescence in single crystal and nanotwinned nickels subjected to uniaxial tension. The simulation results reveal that twin boundary is capable of decreasing the critical stress, suppressing the emission of dislocations and reducing the overall stiffness of the crystal. A size-scale dependence of critical stress is definitely illustrated through stress–strain response, where the larger void size leads to the lower critical stress and strain. It is the successive emissions of leading partials and the subsequent trailing partials that cause the atoms on the void surfaces to escape from the void surfaces continually, and consequently the voids grow to be larger and larger with increasing strain. The voids in the nanotwinned nickel coalesce earlier than those in the single crystal nickel even though the initiation of dislocations in the former is later than that in the latter. Void fraction remains a constant during elastic deformation, while it presents a linear increase with increasing strain during plastic deformation. Evolution of void fraction during void growth and coalescence is independent on void size.     

钽的层裂实验数值模拟

 采用连续介质力学基唯象模型模拟分析了钽的平板撞击层裂行为。该模型包括了材料的非线性弹性（状态方程）、率相关塑性和孔洞的形核及生长等多种效应,并且采用一种对角隐式Runge-Kutta方法来求解本构率方程组,提高了热粘塑性本构关系计算的稳定性及精度。将数值模拟结果和相关实验数据进行了对比分析,结果表明,对于样品中的拉应力峰值明显高于材料层裂强度的实验（中、高速平板撞击实验）,理论模型具有较好的预估能力,但对于临界层裂问题（低速平板撞击实验）,该模型对材料损伤与失效过程的描述可能不够准确,需要进一步改进。     

Effect of stress state on deformation and fracture of nanocrystalline copper:Molecular dynamics simulation

Deformation in a microcomponent is often constrained by surrounding joined material making the component under mixed loading and multiple stress states. In this study, molecular dynamics(MD) simulation are conducted to probe the effect of stress states on the deformation and fracture of nanocrystalline Cu. Tensile strain is applied on a Cu single crystal,bicrystal and polycrystal respectively, under two different tension boundary conditions. Simulations are first conducted on the bicrystal and polycrystal models without lattice imperfection. The results reveal that, compared with the performance of simulation models under free boundary condition, the transverse stress caused by the constrained boundary condition leads to a much higher tensile stress and can severely limit the plastic deformation, which in return promotes cleavage fracture in the model. Simulations are then performed on Cu single crystal and polycrystal with an initial crack. Under constrained boundary condition, the crack tip propagates rapidly in the single crystal in a cleavage manner while the crack becomes blunting and extends along the grain boundaries in the polycrystal. Under free boundary condition, massive dislocation activities dominate the deformation mechanisms and the crack plays a little role in both single crystals and polycrystals.     

高加载率条件下LY12铝合金损伤断裂现象的研究

 本文以球形实体中含有一球形空穴为基本单元，通过分析单元的受力状态，推导出了一个韧性介质空穴增长模型。模型中考虑了介质的硬化，应变率效应，同时还考虑了惯性效应。在考虑空穴成核效应时，采用了热激活成核机制。对LY12铝合金进行了二维层裂实验，采用本文提出的动态损伤模型，借助于二维Lagrange弹塑性流动有限差分程序对二维层裂实验进行了数值模拟，计算结果与实验吻合较好。     

Dislocation nucleation in shocked fcc solids: effects of temperature and preexisting voids

Quantitative behaviors of shock-induced dislocation nucleation are investigated by means of molecular dynamics simulations on fcc Lennard-Jones solids: a model argon. In perfect crystals, it is found that the Hugoniot elastic limit (HEL) is a linearly decreasing function of temperature: from near-zero to melting temperatures. In a defective crystal with a void, dislocations are found to nucleate on the void surface. Also, HEL drastically decreases to 15% of the perfect crystal when the void radius is 3.4 nanometers. The decrease of HEL becomes larger as the void radius increases, but HEL becomes insensitive to temperature.     

非一维应变冲击加载下高纯铜初始层裂行为

提出了一种锥形靶层裂实验新方法,开展非一维应变冲击条件下高纯铜初始层裂行为实验研究,讨论了锥形靶内部损伤分布特征及其与自由面速度典型特征之间的内禀关系.结果显示:1)初始层裂的锥形靶内部出现了连续损伤区,损伤区扩展方向与锥面平行,从锥底到锥顶呈现了不同的损伤状态,从微孔洞独立长大到局部聚集,最后形成宏观裂纹,这种损伤状态分布特征归因于锥形靶内部拉伸应力幅值和持续时间的空间演化;2)通过锥形靶横截面损伤度定量统计分析,揭示损伤演化早期的微孔洞成核与早期长大过程是随机的,而损伤演化后期的微孔洞聚集过程具有显著的局域化特征;3)不同位置处实测的自由面法向粒子速度剖面呈现出典型的层裂Pull-back信号,但是通过与内部损伤分布特征对比,揭示基于Pull-back速度获得高纯铜层裂强度本质是微孔洞成核阈值应力,Pull-back回跳速度斜率反映了损伤演化速率,Pull-back回跳幅值与损伤度引起的应力松弛密切相关.