钛金属应力腐蚀机理电子理论研究

为从理论上揭示钛金属应力腐蚀行为的本质，建立了α钛晶粒及位错塞积形成的微裂纹原子 集团模型，利用递归法(recursion)计算了裂纹及晶粒内的电子结构参量(费米能级、结构能 、表面能、团簇能、环境敏感镶嵌能). 计算结果表明：氢在裂纹处的环境敏感镶嵌能较低 ，易于偏聚在裂纹处，且氢在钛金属裂纹处团簇能为正值不能形成团簇，具有有序化倾向， 趋于形成氢化物. 氢在裂纹处偏聚降低裂纹的表面能，使裂纹容易扩展. 裂纹尖端处费米能 级高于裂纹其他区域，使电子从裂纹尖端流向裂纹其他区域造成电位差，在电解质作用下裂 关键词： 递归法 电子结构 钛 应力腐蚀     

体心立方Fe中<100>位错环对微裂纹扩展影响的分子动力学研究

在辐照环境下,载能粒子与材料相互作用导致材料中原子移位,造成辐照损伤.其中,由辐照形成的过饱和自间隙原子团簇形成的间隙型位错环,是体心立方Fe为基的材料中常见的辐照缺陷之一,其与材料中其他缺陷之间相互作用,是导致辐照硬化、脆化、肿胀及蠕变等辐照损伤的原因之一.除此相互作用外,在材料表面或内部沿晶界、沉积相、惰性气体形成的气泡所导致的微裂纹,是诱发辐照促进应力腐蚀开裂的重要原因.因此,理解辐照条件下间隙型位错环与微裂纹之间的相互作用,是理解辐照促进应力腐蚀开裂微观机制的重要一步.在本研究中,利用分子动力学方法,模拟了原子尺度微裂纹与间隙型位错环之间的相互作用,研究了位错环与微裂纹之间的距离、相对位置及位错环尺寸对二者相互作用的影响,揭示了位错环对微裂纹是否沿滑移面扩展的影响,发现当二者的相互作用起主导作用时(如在临界水平或垂直距离之内),形成的以100为主或高密度的1/2111位错网络可以抑制微裂纹沿滑移面的扩展.当位错环尺寸发生变化时,只有当位错环位错核与微裂纹尖端相互作用时,才能抑制微裂纹沿滑移面的扩展.这些结果为进一步理解辐照应力开裂提供了新的参考.     

晶体相场法研究应力状态及晶体取向对微裂纹尖端扩展行为的影响

采用晶体相场模拟研究了单向拉伸作用下初始应力状态、晶体取向角度对单晶材料内部微裂纹尖端扩展行为的影响, 以(111)晶面上的预制中心裂纹为研究对象探讨了微裂纹尖端扩展行为的纳观机理, 结果表明: 微裂纹的扩展行为主要发生在<011>(111)滑移系上, 扩展行为与扩展方向与材料所处的初始应力状态及晶体取向紧密相关. 预拉伸应力状态将首先诱发微裂纹尖端生成滑移位错, 进而导致晶面解理而实现微裂纹尖端沿[011]晶向扩展, 扩展到一定程度后由于位错塞积, 应力集中, 使裂纹扩展方向沿另一滑移方向[101], 并形成锯齿形边缘; 预剪切应力状态下, 微裂纹尖端首先在[101]晶向解理扩展, 并诱发位错产生, 形成空洞聚集型长大的二次裂纹, 形成了明显的剪切带; 预偏变形状态下微裂纹尖端则直接以晶面解理形式[101]在上进行扩展, 直至断裂失效; 微裂纹尖端扩展行为随晶体取向不同而不同, 较小的取向角度会在裂纹尖端形成滑移位错, 诱发空位而形成二次裂纹, 而较大的取向角下的裂纹尖端则以直接解理扩展为主, 扩展方向与拉伸方向几近垂直.     

片状切变型夹杂导致的脆性开裂

片状切变型夹杂可以表现一些重要物理过程的力学特征,例如在晶体材料中形成的滑移带、形变孪晶带以及片状马氏体等。这些过程与材料的断裂密切相关。本文采用位错连续分布方法,导出了位于片状夹杂端部的裂纹的应力强度因子的解析表达式。根据本文的结果,我们讨论了片状夹杂所导致的微裂纹扩展的特征。由夹杂理论可以得到多晶体孪晶脆断应力的Hall-Petch关系,理论计算与实验结果符合得好。 关键词：     

α-Fe裂纹的分子动力学研究

通过分子动力学方法，模拟了α-Fe裂纹的单轴拉伸实验中的形变过程.研究了不同晶体取向裂纹的形变特点和断裂机理，观察到各种形变现象，如位错形核和发射，位错运动，堆垛层错或孪晶的形成，纳米空洞的形成与连接等.计算结果表明，裂纹扩展是塑性过程和弹性过程相结合的过程，其中塑性过程表现为由裂尖发射的位错导致的原子切变行为，而弹性过程的发生则是由无位错区中的原子断键所导致.同时还研究了α-Fe裂纹的形变特点和断裂机理与温度场和应力场的依赖关系.     

α-Fe纯I型裂纹扩展中位错形成过程的三维分子动力学模拟

通过分子动力学方法模拟了三维 α-Fe I型裂纹的单向拉伸实验中的裂纹扩展过程。研究了在不同温度下裂纹扩展时位错的形成过程和断裂机理。计算结果表明,裂纹扩展过程是位错不断发射的过程。 裂纹尖端附近先形成无位错区和层错,当裂纹处应力增加到KI=0.566 MPam1/2时,裂纹尖端附近的某一层原子会逐渐分叉形成两层原子,分层后的原子层继续分离形成位错;当应力KI 达到0.669MPam1/2时第一个位错发射。随着温度的升高,临界应力强度因子逐渐降低,同时位错发射也相应地加快。     

α-Fe纯I型裂纹扩展中位错形成过程的三维分子动力学模拟

通过分子动力学方法模拟了三维 α-Fe I型裂纹的单向拉伸实验中的裂纹扩展过程。研究了在不同温度下裂纹扩展时位错的形成过程和断裂机理。计算结果表明,裂纹扩展过程是位错不断发射的过程。 裂纹尖端附近先形成无位错区和层错,当裂纹处应力增加到KI=0.566 MPam1/2时,裂纹尖端附近的某一层原子会逐渐分叉形成两层原子,分层后的原子层继续分离形成位错;当应力KI 达到0.669MPam1/2时第一个位错发射。随着温度的升高,临界应力强度因子逐渐降低,同时位错发射也相应地加快。     

纳米多晶铜的超塑性变形机理的分子动力学探讨

在聚能装药爆炸压缩形成射流的过程中, 伴随着金属药型罩的晶粒细化, 从原始晶粒30-80 μm细化到亚微米甚至纳米量级, 从微观层面研究其细化机理和动态超塑性变形机理具有很重要的科学意义. 采用分子动力学方法模拟了不同晶粒尺寸下纳米多晶铜的单轴拉伸变形行为, 得到了不同晶粒尺寸下的应力-应变曲线, 同时计算了各应力-应变曲线所对应的平均流变应力. 研究发现平均流变应力最大值出现在晶粒尺寸为14.85 nm时. 通过原子构型显示, 给出了典型的位错运动过程和晶界运动过程, 并分析了在不同晶粒尺寸下纳米多晶铜的塑性变形机理. 研究表明: 当晶粒尺寸大于14.85 nm时, 纳米多晶铜的变形机理以位错运动为主; 当晶粒尺寸小于14.85 nm时, 变形机理以晶界运动为主, 变形机理的改变是纳米多晶铜出现软化现象即反常Hall-Petch关系的根本原因. 通过计算结果分析, 建立了晶粒合并和晶界转动相结合的理想变形机理模型, 为研究射流大变形现象提供微观变形机理参考.     

钢芯弹冲击高强度钢过程的数值模拟分析

 通过材料特性实验获得7.62 mm×39 mm普通钢芯弹弹芯、N-1高强度钢靶板材料的力学本构模型参数,建立了弹体和靶板的精细有限元模型。对靶板钢材的J-C断裂准则进行改进,并在LS-DYNA软件中实现。应用改进的断裂准则进行了N-1钢受普通钢芯弹垂直冲击过程的数值模拟,计算结果可更准确地反映出实验中靶板出现的绝热剪切冲塞行为,冲塞尺寸较接近实验结果,弹道极限速度也与实验吻合。由此克服了基于原J-C断裂准则计算的缺陷——靶板发生与实验结果不符的拉伸型破坏、冲塞尺寸明显偏小。     

晶粒尺寸对纳米多晶铁变形机制影响的模拟研究

利用分子动力学模拟方法研究了拉伸荷载作用下晶粒尺寸对纳米多晶铁变形机制的影响.研究结果表明杨氏模量随着晶粒尺寸的减小而减小.当晶粒尺寸小于15.50 nm时,纳米多晶铁的峰值应力和晶粒尺寸之间遵循反常的Hall-Petch关系,此时晶粒旋转和晶界迁移是其塑性变形的主要变形机制;随着晶粒尺寸的增大,变形孪晶和位错滑移在其塑性变形过程中逐渐占据主导地位.裂纹的形成是导致大晶粒尺寸模型力学性能降低的主要因素.纳米多晶铁在塑性变形中会出现孪晶界的迁移和退孪晶现象.此外还研究了温度对纳米多晶铁变形机制的影响.     

A framework for statistical modelling of plastic yielding initiated cleavage fracture of structural steels

The well established consensus that cleavage fracture is preceded by plastic deformation in structural steels implies that plastic yielding is the threshold stress state for a volume element to incur cleavage fracture. An accurate compliance with this consensus underlies the normalisation of cumulative cleavage fracture probability and the justification of constraint effect on cleavage fracture. These understandings lead to the proposal of a framework for statistical modelling of cleavage fracture in structural steels. The framework takes the spatial microcrack distribution into account to formulate the cumulative failure probability model that allows for a pertinent physical interpretation of Weibull statistics, and derives the fracture probability of an elemental volume in conformity with the yielding condition from a set of commonly adopted microcrack size or strength distributions. Alternative approaches to calibrating model parameters are suggested based on frequency analysis of brittle particles as cleavage initiators and on statistical analysis of cleavage fracture stress. The strict adherence to plastic yielding as a prerequisite to cleavage fracture also reveals the probabilistic nature of notch brittleness and ductile-to-brittle transition behaviour.     

Quasi-static intergranular brittle fracture: Dynamic embrittlement

A mode of brittle fracture is described which is fundamentally different from the rapid transgranular cleavage or intergranular decohesion that is usually associated with that term. It involves stress-induced diffusion of surface-adsorbed embrittling elements along grain boundaries, and it occurs by slow, step-wise crack growth, the rate of which can, in principle, be calculated from the knowledge of the relevant intergranular diffusion coefficient, the stress profile at the crack tip and the dependence of the stress for grain-boundary decohesion on the concentration of the embrittling element. This mode of fracture is postulated to be possible in any high-strength alloy with a low-melting-point element adsorbed on the surface if the applied stress is high enough. Known examples include the brittle type of stress-relief cracking in steels, tin-induced cracking of Cu-Sn alloys, oxygen-induced cracking of iron-, copper-, and nickel-based alloys, and the group of phenomena known as liquid-metal embrittlement and solid-metal embrittlement.The paper is dedicated to Dr. Frantiek Kroupa in honour of his 70^th birthday.This work is supported by National Science Foundation Grant CMS 95-03980.     

Nucleation of cracks near the free surface in deformed metallic nanomaterials with a bimodal structure

A theoretical model that effectively describes the nucleation of cracks in stress fields of dislocation pile-ups near the free surface in metallic nanomaterials with a bimodal structure has been developed. The dependences of the critical shear stress τ_c (for the formation of a crack with an equilibrium length of 10 nm on a dislocation pile-up near the surface) on the size d of a grain containing the dislocation pile-up have been calculated for copper with a bimodal structure. Theoretically, it has been found that the critical shear stress τ_c for the nucleation of a crack near the free surface in a nanomaterial with a bimodal structure is approximately 30% higher than that for the crack nucleation within the nanomaterial at a distance from the free surface.     

Brittle-Ductile Transition of Ferroelectric Ceramics Induced by Thermally Activated Dislocation Emission

Thermally activated dislocation emission in high-temperature ferroelectric ceramics is investigated through an assumption of thermal stability and a novel analytical method. The stress intensity factor (SIF) arising from domain switching is evaluated by using a Green's function method, and the critical applied electric field intensity factor (CAEFIF) for brittle fracture at room temperature is obtained. Besides, the lowest temperature for single dislocation emission before brittle fracture is also obtained by constructing an energy balance. The multi-scale analysis of facture toughness of the ferroelectric ceramics at high temperature is carried out. Through the analysis, the CAEFIF for crack extension is recalculated. The results show that the competition and interaction effects between dislocation emission and brittle fracture are very obvious. Besides, the higher critical activation temperature, the more columns of obstacles will be overcome. Additionally, the shielding effect arising from thermally activated dislocations is remarkable, thus, the brittle-ductile transition can promote the fracture toughness of high-temperature ferroelectric ceramics.     

Brittle-Ductile Transition of Ferroelectric Ceramics Induced by Thermally Activated Dislocation Emission

Thermally activated dislocation emission in high-temperature ferroelectric ceramics is investigated through an assumption of thermal stability and a novel analytical method. The stress intensity factor (SIF) arising from domain switching is evaluated by using a Green's function method, and the critical applied electric field intensity factor (CAEFIF) for brittle fracture at room temperature is obtained. Besides, the lowest temperature for single dislocation emission before brittle fracture is also obtained by constructing an energy balance. The multi-scale analysis of facture toughness of the ferroelectric ceramics at high temperature is carried out. Through the analysis, the CAEFIF for crack extension is recalculated. The results show that the competition and interaction effects between dislocation emission and brittle fracture are very obvious. Besides, the higher critical activation temperature, the more columns of obstacles will be overcome. Additionally, the shielding effect arising from thermally activated dislocations is remarkable, thus, the brittle-ductile transition can promote the fracture toughness of high-temperature ferroelectric ceramics.     

金属穿晶脆性断裂统计理论

讨论了金属穿晶脆性断裂统计理论.根据穿晶裂纹和晶界作用的界面能模型及断裂非平衡统计理论框架,推导出了裂纹扩展速率、断裂强度、断裂韧性、脆性—韧性转变温度及其统计分布函数随晶粒尺度和界面能变化的公式. 关键词：     

Scaling of crack surfaces and implications for fracture mechanics

The scaling laws describing the roughness development of crack surfaces are incorporated into the Griffith criterion. We show that, in the case of a Family-Vicsek scaling, the energy balance leads to a purely elastic brittle behavior. On the contrary, it appears that an anomalous scaling reflects an R-curve behavior associated with a size effect of the critical resistance to crack growth in agreement with the fracture process of heterogeneous brittle materials exhibiting a microcracking damage.     

Micromechanistic origin of irradiation-assisted stress corrosion cracking

A multi-scale study of the micromechanics of dislocation–grain boundary interactions in proton and ion-irradiated stainless steels is presented. Interactions of dislocation channels with grain boundaries result in slip transfer, discontinuous slip without or with slip along the grain boundary. The presence of the irradiation damage enhances the importance of the magnitude of the resolved shear stress on the slip system activated by the grain boundary to transfer slip across it. However, the selected slip system is still determined by the minimization of the grain boundary strain energy density condition. These findings have implications for modelling the mechanical properties of irradiated metals as well as in establishing the mechanism for disrupting the grain boundary oxide, which is a necessary prerequisite for irradiation-assisted stress corrosion cracking.     

Predicting Interfacial Strengthening Behaviour of Particulate-Reinforced MMC — A Micro-mechanistic Approach

The fracture properties of particulate-reinforced metal matrix composites (MMCs) are influenced by several factors, such as particle size, inter-particle spacing and volume fraction of the reinforcement. In addition, complex microstructural mechanisms, such as precipitation hardening induced by heat treatment processing, affect the fracture toughness of MMCs. Precipitates that are formed at the particle/matrix interface region, lead to improvement of the interfacial strength, and hence enhancement of the macroscopic strength properties of the composite material. In this paper, a micro-mechanics model, based on thermodynamics principles, is proposed to determine the fracture strength of the interface at a segregated state in MMCs. This model uses energy considerations to express the fracture toughness of the interface in terms of interfacial critical strain energy release rate and elastic modulus. The interfacial fracture toughness is further expressed as a function of the macroscopic fracture toughness and mechanical properties of the composite, using a toughening mechanism model based on crack deflection and interface cracking. Mechanical testing is also performed to obtain macroscopic data, such as the fracture strength, elastic modulus and fracture toughness of the composite, which are used as input to the model. Based on the experimental data and the analysis, the interfacial strength is determined for SiC particle-reinforced aluminium matrix composites subjected to different heat treatment processing conditions.     

Structural mechanisms of fracture of nanocrystalline materials

Structural mechanisms and features of brittle and quasi-brittle fracture of nanocrystalline materials are theoretically analyzed. The role of size effects and internal stresses caused by a nonequilibrium structure during brittle trans-and intercrystallite fracture is studied. The dependence of the nanocrystalline material durability on the working stress and grain size is calculated. The conditions for certain mechanisms of plastic deformation to be operative in nanocrystalline materials are analyzed. The influence of the grain-boundary and dislocation mechanisms of plastic deformation on the conditions of nanocrack formation is studied. The dependence of the fracture toughness of nanomaterials on structure parameters is calculated.