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     

Damage and fracture: Classical continuum theories

This paper reports the research results on the continuum theory of damage which goes back to the works of Kachanov, Gurson, and Rabotnov. In these models, internal variables that generally have different mathematical structure are explicitly introduced to constitutive relations. The internal variables describe a non-oriented (using scalar damage parameters) or oriented (using different-order tensors) damage distribution in the material. Then, a fracture criterion is introduced based on mechanical or thermodynamic considerations. Models of this type are still most frequently used in the structural analysis of strength of some materials (e.g., composites). Since damage nucleation and growth are closely related to strain localization, consideration is given to formulations and methods for analyzing the stability of inelastic deformation processes. Much attention is given to the effect of the finite element mesh on simulation results, to solution algorithms for such problems, and to the possibilities of using non-local constitutive models. The studies that use gradient models are also included, because damage formation is associated with sharp spatial variations of kinematic and/or dynamic characteristics which must be described by non-classical constitutive relations (gradient, non-local, micromorphic continuum).     

The nucleation,growth, structure and epitaxy of thin surface films

A review is given of the evidence available on the mechanism of growth and the structure of thin deposited films. The main attention is devoted to the growth of metals onto single crystal substrates, particularly those formed by the evaporation technique. Some consideration of other types of deposit is also given, including chemically formed films and epitaxial silicon layers. A survey of the various experimental techniques which can be used for structural studies on thin films is given, but the main evidence presented is based upon electron diffraction and transmission electron microscopy.

The mode of nucleation of the layers is described, and the evidence for the way in which the nuclei develop into a continuous deposit film is outlined. This includes the evidence obtained from growing films inside the electron microscope, which reveals two important processes. These are the ‘liquid-like’ coalescence of nuclei and islands, and recrystallization of islands.

The various imperfection structures observed in thin films are described, and an attempt is made to explain the mechanisms by which these imperfections are formed during the growth of the film.

Finally, the significance of the experimental evidence on growth and structure is discussed in relation to the occurrence of epitaxy, and an attempt is made to determine the most important directions for future studies of epitaxy.     

Modeling droplet breakup processes under micro-explosion conditions

This paper presents a numerical model of micro-explosion for multicomponent droplets. The first part of the model addresses the mass and temperature distribution inside the droplet and the bubble growth within the droplet. The bubble generation is described by a homogeneous nucleation theory, and the subsequent bubble growth leads to the final explosion (i.e., breakup). The second part of the model determines when and how the breakup process proceeds. Unlike ad hoc/empirical approaches reported in the literature, the size and velocity of sibling droplets were determined by a linear instability analysis. After validated against available experimental data for bubble growth and homogeneous nucleation, the developed model was first used to study the effects of various parameters on the onset of micro-explosion. It was found that, optimum composition and high ambient pressure favor micro-explosion; however, extremely high pressures suppress micro-explosion because the volatility differential decreases. The vaporization behavior of an oxygenate diesel blend was analyzed at the end. It was found that micro-explosion is possible under typical diesel engine environments for this type of fuel. Occurrence of micro-explosion shortens the droplet lifetime, and this effect is stronger for droplets with larger sizes or a near 50/50 composition.     

非晶一次晶化过程微观组织演化和生长动力学的相场法研究

在晶化物理模型中添加扩散系数对晶化过程的影响, 采用相场方法研究初始形核率和初始形核半径对一次晶化过程中微观组织和生长动力学的影响。结果表明: 随着初始形核率的增加, 相同时间内非晶一次晶化的晶粒数量逐渐增加, 晶粒尺寸逐渐减小。晶化分数随着演化时间和初始形核率的增加逐渐增大, 初始形核率越大, 相同演化时间内的晶化分数越高。不同初始形核半径情况下, 非晶一次晶化过程中的晶粒数量和尺寸随着演化时间的增加基本保持不变。晶化分数随着演化时间的增加而增大。不同初始形核率和初始形核半径情况下所对应的生长指数均小于1, 表明初始形核率和初始形核半径对晶化方式无影响, 均为一次晶化。改变初始形核率和初始形核半径可调控一次晶化微观组织结构, 而晶粒尺寸及晶化分数直接关系到合金性能。     

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。     

不同衬底条件下石墨烯结构形核过程的晶体相场法研究

利用可描述气-固转变的三模晶体相场模型,在原子尺度上研究了不同衬底条件下石墨烯结构的形核过程.结果表明:无论衬底存在与否,气态原子均是先聚集为无定形过渡态团簇,随着气态原子的不断堆积和固相团簇中原子位置的不断调整,过渡态团簇逐渐转变为有序的石墨烯晶核,在此过程中,五元环结构具有重要的过渡作用;石墨烯在结构匹配较好的衬底(如面心立方(face-centered cubic,FCC)结构(111)和(110))上生长时,可形成几乎没有结构缺陷单晶石墨烯岛;在无衬底或结构匹配性较差的衬底(如FCC结构(100)面)上生长时,形成的石墨烯岛结构缺陷和晶界较多,不利于高质量石墨烯的制备.     

Theoretical study of quantum dots distribution function and the process of nucleation during Ostwald ripening in InAsSbP system

Experimental results on distribution of quantum dots versus sizes in InAsSbP system at different growth times are analyzed theoretically. It is shown that depending on growth time the process of nucleation and ripening of QDs is controlled either by transition kinetics in the grain-matrix boundary (Wagner distribution) or by the volume diffusion (Lifshitz-Slyozov distribution). Comparing theoretically calculated results with experimental data, numerical value of the reaction rate on the grain surface and the volume diffusion coefficient at nucleation temperature T = 550°C were estimated.     

Atomistic simulation of plasticity and fracture of nanocrystalline copper under high-rate tension

A molecular dynamics simulation of the plastic deformation and the onset of fracture of nanocrystalline metals is performed using the example of copper. Successive stages of the response of the microstructure of a metal to deformation are considered, namely, grain boundary sliding, the nucleation and gliding of dislocations, and the formation and growth of microdamage nuclei. The influence of the grain size of a nanocrystal on its plasticity and strength is studied.     

相场再结晶储能释放模型与显微组织演变的模拟研究

在相场再结晶模型中提出了形式为 f(η_i^k,η_j^k) = E_s (η_i^de )² (1-(η_j^re)²)的冷变形储能项,并应用该模型模拟了 AZ31镁合金的再结晶过程,模拟结果和实验观测结果符合很好.研究表明, 引入储能释放模型可以实现再结晶形核物理过程的模拟; 模拟结果可以把合金在冷变形后退火的过程按照机理分为再结晶和热晶粒 长大两个阶段,模拟得出的理论再结晶时间是实验再结晶时间的2/3. 考察了冷变形应变大小对形变金属的亚晶粒尺寸和储能的影响机理和 试验结果,并将考察结果代入到改进后的再结晶模拟模型, 成功地再现了一个经典实验结果:随预先应变量的增加, 存在临界应变量对应的一个再结晶晶粒尺寸峰值.同时还给出了 这一经典实验结果的理论解释.     

Size distribution evolution equations in space-competing domain growth systems

A model of microstructure development for phase transformations driven by nucleation and growth is presented. The model is based on a set of Fokker-Planck-like equations which allows us to compute the particle grain density distribution at any time during the transformation, provided that the nucleation and growth dependences on time and/or grain radius are known. The model is applicable to any kind of nucleation and growth protocols fulfilling the Johnson–Mehl–Avrami–Kolmogorov conditions, namely spatially random nucleation and isotropic growth. Comparison with stochastic (Monte Carlo) simulations is presented, giving quantitative agreement in all cases. This work shows the relationship between kinetic parameters and microstructure evolution as well as the accuracy of the developed model.     

Crack–grain boundary interactions in zinc bicrystals

In polycrystalline materials that fail by transgranular cleavage, it is known that crystallographic misorientation of preferred fracture planes across grain boundaries can provide crack growth resistance; despite this, the micromechanisms associated with crack transmission across grain boundaries and their role in determining the overall fracture resistance are not well understood. Recent studies on diverse structural materials such as steels, aluminum alloys and intermetallics have shown a correlation between fracture resistance and the twist component of grain misorientation. However, the lack of control over the degree and type of misorientation in experimental studies, combined with a dearth of analytical and computational investigations that fully account for the three-dimensional nature of the problem, have precluded a systematic analysis of this phenomenon. In this study, this phenomenon was investigated through in situ crack propagation experiments across grain boundaries of controlled twist misorientation in zinc bicrystals. Extrinsic toughening mechanisms that activate upon crack stagnation at the grain boundary deter further crack propagation. The mechanical response and crack growth behavior were observed to be dependent on the twist angle, and several accommodation mechanisms such as twinning, strain localization and slip band blocking contribute to fracture resistance by competing with crack propagation. Three-dimensional finite element analyses incorporating crystal plasticity were performed on a stagnant crack at the grain boundary that provide insight into crack-tip stress and strain fields in the second grain. These analyses qualitatively capture the overall trends in mechanical response as well as strain localization around stagnant crack-tips.     

高应变率下TC4及TC9钛合金的动态断裂

 报导了由短脉冲激光引起的应力波加载及电炮驱动Mylar膜平面飞片碰撞TC4、TC9钛合金靶的实验及数值计算研究结果。由回收靶样品的金相分析表明：在电炮驱动飞片碰撞及由激光引起的应力波加载所造成的应变率分别在10⁶ s^-1左右及10⁷ s^-1以上两种情形下，TC4、TC9钛合金的层裂特性都是以微孔洞的成核、增长、汇合为特征的韧性断裂。运用一维流体弹塑性动力学程序进行数值研究表明：成核增长NAG模型在一定程度上可以用来描述高应变率下TC4、TC9钛合金的损伤破坏特性。     

Phase diagrams and kinetics of phase transitions in protein solutions

The phase behavior of proteins is of interest for fundamental and practical reasons. The nucleation of new phases is one of the last major unresolved problems of nature. The formation of protein condensed phases (crystals, polymers, and other solid aggregates, as well as dense liquids and gels) underlies pathological conditions, plays a crucial role in the biological function of the respective protein, or is an essential part of laboratory and industrial processes. In this review, we focus on phase transitions of proteins in their properly folded state. We first summarize the recently acquired understanding of physical processes underlying the phase diagrams of the protein solutions and the thermodynamics of protein phase transitions. Then we review recent findings on the kinetics of nucleation of dense liquid droplets and crystals. We explore the transition from nucleation to spinodal decomposition for liquid-liquid separation and introduce the new concept of solution-to-crystal spinodal. We review the two-step mechanism of protein crystal nucleation, in which mesoscopic metastable protein clusters serve as precursors to the ordered crystal nuclei. The concepts and mechanisms reviewed here provide powerful tools for control of the nucleation process by varying the solution thermodynamic parameters.     

高自旋极化氧化物材料的颗粒边界磁电阻效应

颗粒边界磁电阻是高自旋极化氧化物颗粒体系中由于颗粒边界的存在而导致显著的磁电阻效应。本文将这种磁电阻效应定义为颗粒边界磁电阻效应。这里所说的颗粒边界,包括各种自然和人工晶界、粉末颗粒表面、复合材料中的颗粒界面等多种情况;所涉及的材料包括高自旋极化氧化物多晶、压缩粉末和各种复合材料等。对颗粒边界磁电阻效应的研究,不仅有助于人们进一步理解高自旋极化氧化物磁输运性质的基本机制,并为寻求具有高磁电阻效应的新型自旋电子学器件提供理论基础。本文综述了高自旋极化氧化物颗粒边界磁电阻研究的主要背景和发展现状,介绍了该领域中主要的实验发现和理论模型,展望了未来的发展。     

High-temperature-mixing hydrothermal synthesis of ZnO nanocrystals with wide growth window

High-quality and controllable growth of nanocrystals (NCs) have been attracting great attention. Here, a high-temperature-mixing hydrothermal (HTMH) method was designed to synthesize ZnO NCs with high crystallinity and narrow size distribution in a wide growth window. Compared with conventional hydrothermal (CH) growth, zinc source and alkali precursors were intentionally separated in temperature-rising stage and permitted to mix at the starting of heat preservation stage of HTMH growth. Highly crystalline ZnO NCs with uniform spherical morphology can be formed at alkali concentration and temperature windows as wide as 0.1–0.5 M and 160–200 °C, respectively. However, the products via CH method have much larger changes in not only morphology but also size. These results demonstrated that the high-temperature-mixing reaction greatly facilitates nucleation but depresses grain growth. Considering the simplicity and reproducibility, such HTMH method could have wide potentials for the fabrication of various functional nanocrystals.     

加载应力幅值对高纯铜动态损伤演化特性研究

研究了加载应力幅值对延性金属高纯无氧铜动态损伤演化特性的影响. 层裂实验在一级轻气炮上开展, 利用不同的飞片击靶速度实现不同加载应力幅值(2.5 GPa, 2.75 GPa和3.75 GPa), 采用DISAR位移干涉诊断技术测量样品自由面的速度剖面, 利用基于白光轴向色差的表面轮廓测试技术测试软回收的样品截面. 结果显示: 随着加载应力幅值的升高, 层裂强度几乎没有变化, 但自由面速度剖面上Pull back信号后的回跳速率和幅值显著增大, 损伤演化速率显著升高.进一步分析表明: 延性金属动态损伤演化过程中微孔洞成核对加载应力幅值单一因素不敏感, 但加载应力幅值是微孔洞长大和聚集的主导因素之一.     

Beyond finite-size scaling in solidification simulations

Although computer simulation has played a central role in the study of nucleation and growth since the earliest molecular dynamics simulations almost 50 years ago, confusion surrounding the effect of finite size on such simulations has limited their applicability. Modeling solidification in molten tantalum on the Blue Gene/L computer, we report here on the first atomistic simulation of solidification that verifies independence from finite-size effects during the entire nucleation and growth process, up to the onset of coarsening. We show that finite-size scaling theory explains the observed maximal grain sizes for systems up to about 8 000 000 atoms. For larger simulations, a crossover from finite-size scaling to more physical size-independent behavior is observed.