界面能各向异性对定向凝固枝晶生长的影响

采用元胞自动机 (cellular automaton, CA) 模型研究了界面能各向异性对二维定向凝固枝晶生长的影响. 模拟结果显示当晶体的择优生长方向与热流方向一致时, 随着界面能各向异性强度的增大, 凝固组织形态由弱界面能各向异性时的海藻晶转变为强界面能各向异性时的树枝晶. 同时, 界面能各向异性强度会影响稳态枝晶尖端状态的选择, 界面能各向异性越强, 定向凝固稳态枝晶尖端半径越小, 尖端界面前沿的液相浓度和过冷度越小. 稳态枝晶生长的尖端状态选择参数与界面能各向异性强度也存在标度律的指数关系, 而枝晶一次间距则受界面能各向异性强度影响较弱. 当晶体的择优生长方向与热流方向呈-40°夹角时随着界面能各向异性强度的增大, 凝固组织形态由海藻晶逐渐转变为退化枝晶, 后又逐渐转变为倾斜枝晶. 关键词： 元胞自动机 枝晶 界面能各向异性     

Fe和Co对Ni2MnGa合金(110)马氏体孪晶界面电子结构的影响

利用密度泛函理论研究了Fe，Co两种合金元素对Ni₂MnGa合金(110)马氏体孪晶界面电子结构的影响. 分别从界面能、偏聚能、磁矩、键序和电子态密度等角度对合金元素在界面处的掺杂效应进行了分析和比较. 计算结果表明，在对界面的钉扎作用上，Co的界面掺杂效应较Fe的掺杂效应强；对于界面磁性的影响，Fe掺杂对界面磁结构的作用比Co掺杂显著. 关键词： 密度泛函理论 孪晶界面 掺杂效应 马氏体     

基于MeshTV界面重构算法的二元合金自由枝晶生长元胞自动机模型

本文基于MeshTV界面重构算法, 发展了二元合金凝固自由枝晶生长的元胞自动机 (cellular automaton, CA) 模型. 通过采用MeshTV界面重构算法, 在细化的界面元胞内重构出了固液界面的位置. 在此基础上, 发展了一种同时适合描述纯物质与合金凝固界面生长的动力学模型. 与非界面重构的CA模型相比, 本文所发展的模型可以在较大的网格尺寸下实现模型的收敛, 同时网格各向异性不明显, 且能够反映界面能各向异性参数ε 对自由枝晶生长的影响. 在ε =0.02时, 通过与描述自由枝晶生长的LGK理论模型相比较, 发现计算的枝晶尖端速度与LGK理论模型的预测符合较好, 而计算的枝晶尖端半径比LGK理论预测值大于约20%.     

多晶体金属疲劳寿命随晶粒尺寸变化的理论研究

在疲劳断裂非平衡统计理论框架的基础上，根据界面能模型，推导出了多晶体金属的疲劳寿 命随晶粒尺寸、应变振幅的变化公式.还与有关实验结果进行了比较，发现理论与实验较为 相符. 关键词： 疲劳寿命 晶粒尺寸 非平衡统计理论 界面能模型     

α-Fe和γ-Fe中氢扩散行为的第一性原理计算

采用基于密度泛函理论的第一性原理方法,研究了α-Fe和γ-Fe中氢扩散行为,建立了两相的H原子扩散系数与温度的关系式,对比了H原子在两相中扩散的难易程度,并结合2205双相不锈钢的氢致开裂试验对计算结果进行了实验验证.研究结果表明:H原子在α-Fe中所需扩散激活能较γ-Fe低,其容易在α-Fe的缺陷处聚集,并最终造成氢致开裂等严重后果;而2205双相不锈钢的HIC实验表明,裂纹在铁素体相中表现为穿晶型开裂,并且在传播过程中由于受到奥氏体相的阻碍,裂纹沿两相界面发展,表现出混合型开裂方式;综上所述,铁素体相更容易产生氢致裂纹,这进一步证实了本文计算结果的可靠性.     

一种纳米硅薄膜的传导机制

基于对实验和理论的分析，提出一种异质结量子点隧穿（HQD）模型，并导出了纳米硅薄膜电导率完整的表达式．其主要思想是，纳米硅薄膜中的微晶粒（几个纳米大小）具有量子点特征，在微晶粒与界面之间由于两者能隙的差异构成晶间势垒，这类似于多晶硅中经常使用的晶间势垒模型（GBT）．考虑到量子点中的单电子隧穿特征，认为纳米硅薄膜中的电传导是由微晶粒中电子弹道式输运与单电子越过势垒的隧穿构成的．这就是HQD模型的主要内容，理论结果与实验相符 关键词：     

形状和原子数对纳米晶表面能的影响

确定了德拜温度与原子相互作用势的相互关系以及直角形纳米晶原子的平均配位数与形状和 原子数的关系.应用统计物理理论得到直角形纳米晶的表面能随温度、原子数和形状的变化 规律.以Ar纳米晶为例，讨论了形状和原子数对纳米晶表面能的影响. 关键词： 纳米晶 表面能 形状和线度     

过冷熔体中枝晶生长的相场法数值模拟

利用相场法模拟了过冷纯金属熔体中的枝晶生长过程,研究了各向导性、界面动力学、热扩散和界面能对枝晶生长的影响.结果表明,热噪声可以促发侧向分支的形成,但不影响枝晶尖端的稳态行为;随着各向异性的增加,枝晶尖端生长速度增加,尖端半径减小;当界面动力学系数减小及在界面动力学系数小于1的条件下热扩散系数减小时,枝晶尖端生长速度随之减小,而尖端半径相应增大;界面能趋于增大枝晶尺度并保持界面在扰动下的稳定,界面能越大,形成侧向分支的趋势越小 关键词： 过冷 枝晶生长 相场法 数值模拟     

基于准连续介质方法模拟纳米多晶体Ni中裂纹的扩展

通过准连续介质方法模拟了纳米多晶体Ni中裂纹的扩展过程.模拟结果显示:裂纹尖端的应力场可以导致晶界分解、层错和变形孪晶的形成等塑性形变,在距离裂纹尖端越远的位置,变形孪晶越少,在裂纹尖端附近相同距离处,层错要远多于变形孪晶.这反映了局部应力的变化以及广义平面层错能对变形孪晶的影响.计算了裂纹尖端附近区域原子级局部静水应力的分布.计算结果表明:裂纹前端晶界处容易产生细微空洞,这些空洞附近为张应力集中区,并可能促使裂纹沿着晶界扩展.模拟结果定性地反映了纳米多晶体Ni中的裂纹扩展过程,并与相关实验结果符合得很好     

Cu固液界面能的分子动力学计算

本文使用分子动力学方法对液相Cu中不同半径晶胚的生长和熔化行为进行了研究. 随着半径的增加, 晶胚生长的临界温度升高. 临界形核过冷度和晶胚半径倒数成正比关系, 这和经典形核理论一致. 由上述关系计算得到Cu的Gibbs-Thomson系数为1.12×10^-7 K·m, Cu的固液界面能为0.146 J/m², Cu的Turnbull系数为0.416, 这些计算值均与实验值一致. 关键词： 分子动力学 经典形核理论 固液界面能     

脆性断裂统计理论

本文试图用统计方法,将金属脆性断裂的微观过程与宏观过程结合起来,把断裂理论建立于微裂纹发展动力学的统计基础上。脆性断裂实质上是在小的范性变形过程中微裂纹成核长大的非平衡统计过程和单个主裂纹的传播过程。本文导出了描述这种非平衡统计过程的微分积分方程,并从位错机理出发研究了微裂纹动力学,从而解出了微裂纹的分布函数,求出了金属试样的断裂几率,进而导出了延伸率、断裂强度、范性功、裂纹扩展力、断裂韧性、临界裂纹长度、范性-脆性转变温度以及它们的统计偏差与其它有关物理量之间的函数关系。 关键词：     

钢中脆硬粒子裂纹形成机理

钢中的脆硬粒子对钢的解理脆断有直接的影响，解理断裂源大都发生在脆硬粒子上.根据微裂纹形成的热力学模型，利用钢中脆硬粒子开裂时所释放的弹性应变能、位错塞积弹性能，所产生的表面能，对脆硬粒子裂纹形成机理进行分析.模型计算表明，正应力和位错塞积力都是脆硬粒子开裂的必要条件，这与实验事实相符；同时给出脆硬粒子开裂的临界条件计算方法，计算发现，脆硬粒子临界开裂应力不仅取决于脆硬粒子尺寸及表面能，而且与晶粒直径有一定的相关关系，当晶粒直径较小时，这种关系与实验测定的材料解理断裂应力与晶粒尺寸的关系一致，说明整体失稳解 关键词： 解理断裂 裂纹形核 脆硬粒子     

Atomic scale origin of crack resistance in brittle fracture

We investigate the physical meaning of the intrinsic crack resistance in the Griffith theory of brittle fracture by means of atomic-scale simulations. By taking cubic SiC as a typical brittle material, we show that the widely accepted identification of intrinsic crack resistance with the free surface energy underestimates the energy-release rate. The strain dependence of the Young modulus and surface energy, as well as allowance for lattice trapping, improve the estimate of the crack resistance. In the smallest scale limit, crack resistance can be fitted by an empirical elastoplastic model.     

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.     

Anisotropic fracture behaviour and brittle-to-ductile transition of polycrystalline tungsten

The fracture behaviour of polycrystalline sintered and rolled tungsten rods was investigated from ?150°C to 950°C by means of three-point bending tests and electron microscopy where special attention was drawn to the influence of the microstructure. This thorough investigation demonstrates the positive impact of the crystallographic and grain shape anisotropy in tungsten. Specimens extracted along the rolling direction exhibit twice as high fracture toughnesses and a significantly reduced brittle-to-ductile transition temperature than the other two investigated orientations. Furthermore, these specimens show a change in their fracture mode from transgranular to intergranular fracture with crack deflection occurring around 270°C. In an in situ SEM fracture test, the origin of this crack deflection could be clarified. Finally, a fracture mechanics model is presented which predicts correctly the transition between the two fracture modes and which gives an energy criterion suitable to interpret experimental fracture results.     

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.     

脆性断裂的统计理论

本文试图从位错理论出发来探索晶体脆性断裂的统计理论。脆性断裂过程,实质上是微裂缝在极小的范性形变过程中形成长大和传播的随机过程。本文导出了描述这种随机过程的微分方程,利用微裂缝形成长大的位错机理,解出了微裂缝大小的统计分布函数。文中给出了范性形变、加工硬化和活动位错源数目与微裂缝数目和大小之间的函数关系。过去研究脆性断裂时,范性变形只是含糊地包括在有效表面能之内,而加工硬化和活动位错源数目则一向被略去。从微裂缝大小的统计分布函数和微裂缝的传播条件,导出了强度的统计分布函数,从而求得了脆性断裂判别式、脆性断裂强度及脆性-范性转变温度。     

A mathematical model of Panin’s prefracture zones and stability of subcritical cracks

Basic concept underlying Griffith’s theory of fracture of solids was that, similar to liquids, solids possess surface energy and, in order to propagate a crack by increasing its surface area, the corresponding surface energy must be compensated through the externally added or internally released energy. This assumption works well for brittle solids, but is not sufficient for quasi-brittle and ductile solids. Some new forms of energy components must be incorporated into the energy balance equation, from which the input of energy needed to propagate the crack and subsequently the stress at the onset of fracture can be determined. The additional energy that significantly dominates over the surface energy is the irreversible energy dissipated by the way of the plastic strains that precede the leading edge of a moving crack. For stationary cracks the additional terms within the energy balance equation were introduced by Irwin and Orowan. An extension of these concepts is found in the experimental work of V. Panin, who has shown that the irreversible deformation is primarily confined to the prefracture zones associated with a stationary or a slowly growing crack. The present study is based on the structured cohesive crack model equipped with the “unit step growth” or “fracture quantum”. This model is capable to encompass all the essential issues such as stability of subcritical cracks, quantization of the fracture process and fractal geometry of crack surfaces, and incorporate them into one consistent theoretical representation.