三叉结点对铜—铋三晶断裂行为的影响

系统地研究了＜１１０＞取向倾侧铜－铋三晶的断裂行为，并与铜－铋双晶的结果比较，结果表明：三叉结点对不同取向的铜－铋三晶的断裂行为产生不同程度的影响，使得同一晶界在铅－铋三晶和双晶中有不同的断裂行为，三叉结附近的高内应力强起范性形变的不均匀性，使三晶中出现滑移多相性和晶粒的旋转，结合三叉结点附近应力的计算，对此进行了讨论。     

银基带再结晶织构的EBSD分析

本文采用EBSD(电子背散射衍射)等分析手段对{110}<110>取向的银基带的织构形成机理进行了深入研究,发现了冷轧织构与不同退火温度下再结晶织构间的取向转变关系,研究发现,{110}面附近且非{110}<211>取向的冷轧织构组分,900℃退火可以转变为强的{110}<110>织构.织构转变中有孪晶形成,{110}<110>和{110}<114>取向互为孪晶关系.     

ZnO双晶纳米梳

以纯锌粉作为原料，用气相输运法在650℃合成了ZnO双晶纳米梳结构，并用高分辨透射电镜 及选区电子衍射等方法对其微观结构进行了研究.结果表明双晶纳米梳两侧的齿针呈一定角 度以孪晶方式对称生长，其孪晶面为(1 1-3)，两侧齿针都垂直于孪晶界，其直径均匀分布 在50—100nm，每一侧梳背和齿针的生长方向均分别为〈0 1-1 0〉和〈0 0 0 1〉.由于孪晶 造成了晶体取向的变化，基于镜像对称的特征，ZnO双晶纳米梳两侧梳背的外缘可以均为Zn 终结的(0 0 0 1)面，因此都可以发生自催化作用并形成分支结构，这种纳米结构的生长过 程与王中林等人提出的极性生长机理相符合. 关键词： 氧化锌 纳米梳 双晶 极性生长     

耦合形貌对Si4团簇电子输运影响的第一性原理计算

运用密度泛函理论与非平衡格林函数相结合的方法,对Si₄团簇与Au （100）-3×3两电极以顶位-顶位、顶位-空位、空位-空位三种形貌相连构成的Au-Si₄-Au纳米结点的拉伸过程进行第一性原理模拟,计算不同构型纳米结点在不同距离的电导和结合能.讨论耦合形貌、距离对结点电导的影响,结合能的计算表明三种不同耦合形貌结点存在稳定平衡结构,其平衡电导分别为0.71 G₀、0.96 G₀和2.44 G₀,且在-1.2 V~1.2 V的电压范围内,三种不同耦合形貌结点稳定结构表现出类似金属的导电特性,其I-V关系都近似为直线.计算结果表明Si₄团簇与电极的耦合形貌、两极距离对纳米结点电子输运有重要影响.     

PbMoO4晶体生长基元和生长习性的高温拉曼光谱研究

应用高温拉曼光谱研究了PbMoO₄熔体中的生长基元.通过对不同温度下PbMoO₄晶体拉曼光谱和熔点温度附近熔体高温拉曼光谱的研究,发现PbMoO₄熔体中存在Pb²⁺阳离子和［MoO₄］^2－阴离子生长基元.进一步讨论了PbMoO₄晶体生长基元和各个低指数晶面间的相互作用,解释了晶体的生长习性和枝晶生长的原因,并指出:PbMoO₄晶体生 关键词： 钼酸铅晶体 枝晶 籽晶取向 拉曼光谱     

SrBi4Ti4O15铁电薄膜的制备工艺及薄膜生长机理 研究

以氯化锶，硝酸铋和钛酸丁酯为原料，柠檬酸为络合剂，乙二醇为交联剂，无水乙醇为钛酸 丁酯的溶剂，盐酸为硝酸铋的溶剂，去离子水为氯化锶的溶剂，配制了稳定的SrBi_{4Ti4O15(SBTi)前驱液.采用溶胶凝胶工艺，在Pt/Ti/SiO2 /Si基片上制备了a轴取向增强的SBTi铁电薄膜.研究了一次性晶化快速退火工艺、两 层晶化快速退火工艺、逐层晶化快速退火工艺以及成膜次数对薄膜结晶性、微观结构和生长 行为的影响.实验结果表明，逐层快速退火工艺可有效抑制焦绿石相的形成；随着涂覆次数 的增加，薄膜的结晶性变好；由于SBTi晶体生长的各向异性及单层膜厚对晶体沿(119)方向 生长的限制，随着涂覆次数的增加，SBTi薄膜(119)峰和(200)峰的强度逐渐增大，而(00l) 峰的强度反而略有减小，从而使I(200)/I(119)，I(200)/I(0010)，I(119)/I(0010)逐渐增 大. 关键词： 铁电薄膜 钛酸锶铋 逐层快速退火工艺 生长行为}     

钽、铁、钨三种体心立方金属裂纹的多尺度模拟及韧脆性分析

采用多尺度准连续介质法计算模拟了钽、铁、钨三种体心立方(body-centered-cubic,BCC)金属的I型裂纹断裂过程.观察了加载过程中裂纹尖端区域原子的位错、孪晶等塑性变形现象,以及裂纹的脆性开裂和扩展现象.模拟结果表明,不同BCC金属材料的裂纹在相同的加载下有不同韧脆性表现.在一定变形范围内,钽裂纹主要表现出的是裂纹尖端附近区域原子的位错和形变孪晶等塑性变形现象;铁裂纹在变形过程中先后表现出了塑性变形和脆性扩展现象,与实验结果吻合;钨裂纹在变形过程中则主要变现出脆性扩展现象.计算了三种金属材料的广义层错能曲线,得到其不稳定层错能;并分别用两种不同的韧脆性准则,对三种材料断裂模型的韧脆性行为进行分析,计算分析结果与模拟结果一致,从而验证了模拟结果的正确性.     

晶体相场法模拟纳米晶材料反霍尔-佩奇效应的微观变形机理

采用晶体相场模型模拟获得了平均晶粒尺寸从11.61–31.32 nm的纳米晶组织, 研究了单向拉伸过程纳米晶组织的强化规律的微观变形机理. 模拟结果表明: 晶粒转动、晶界迁移等晶间变形行为是纳米晶材料的主要微观变形方式, 纳米晶尺寸减小, 有利于晶粒转动, 使屈服强度降低, 显示出反霍尔-佩奇效应.当纳米晶较小时, 变形量超过屈服点达到4%, 位错运动开启, 其对变形的直接贡献有限, 主要通过改变晶界结构而影响变形行为, 位错运动破坏三叉晶界, 引发晶界弯曲, 促进晶界迁移. 随纳米晶增大, 晶粒转动困难, 出现晶界锯齿化并发射位错的现象. 关键词： 晶体相场 纳米晶 反霍尔-佩奇效应 微观变形     

晶粒易轴取向度对纳米晶永磁Pr2Fe14B磁性的影响

构造了立方和不规则形状晶粒的各向异性纳米晶单相Pr₂Fe₁₄B磁体 .利用微磁学的有限元法，模拟计算了样品的磁滞回线.计算结果表明，随着磁体晶粒易轴取向度的变差， 磁体的剩磁、矫顽力均随之下降.不同晶粒尺寸的纳米晶单相Pr₂Fe_{14B磁体，其磁 性能随取向度的变化快慢不同，原因在于磁体中的晶间交换作用 (IGEC) 的强弱不同.随着 晶粒取向度的提高，纳米晶单相磁体的矫顽力逐渐增加，这完全不同于烧结磁体. 关键词： 纳米晶磁体 矫顽力 剩磁}     

应变弛豫InGaAs/GaAs超晶格的X射线双晶衍射及形貌研究

应用X射线双晶衍射及双晶形貌术,对应变弛豫的InGaAs/GaAs超晶格作了研究,通过对双晶衍射摇摆曲线的计算机模拟,得到了超晶格的结构,应变弛豫机制,弛豫比,超晶格层与衬底的取向差等重要参数。从双晶形貌,得到了超晶格与衬底界面处和超晶格中的位错分布。 关键词：     

The Effect of Triple Junctions on Grain Boundary Motion and Grain Microstructure Evolution

The theory of steady state motion of grain boundary sytems with triple junctions and the main features of such systems are considered. A special technique of in-situ observations and recording of triple junction motion is introduced, and the results of experimental measurements on Zn tricrystals are discussed. It is shown, in particular, that the described method makes it possible to measure the triple junction mobility. It was found that the measured shape of a moving half-loop with a triple junction agrees with theoretical predictions. A transition from triple junction kinetics to grain boundary kinetics was observed. This means that triple junctions can drag boundary motion. It is demonstrated that the microstructural (granular) evolution is slowed down by triple junction drag for any n-sided grain. The second consequence pertains to six-sided grains. For a boundary system with dragging triple junctions there is no unique dividing line between vanishing and growing grains with respect to their topological class anymore, like n = 6 in the Von Neumann-Mullins relation.     

Effect of triple junctions of nanotubes on strengthening and fracture toughness of ceramic nanocomposites

A theoretical model has been proposed for describing the influence of triple junctions of nanotubes on the strengthening of a nanocomposite. It has been assumed that the slip of nanotubes along the boundary with the matrix takes place via the nucleation and glide of prismatic dislocation loops enveloping the nanotubes. These loops are retarded by the triple junctions of nanotubes, which leads to a strengthening and increase in the fracture toughness (crack resistance) of the nanocomposite. It has been shown that, in order for the dislocation loop to overcome the triple junction, the shear stress acting on the loop should exceed a certain critical level. This critical stress increases as the radius and wall thickness of the nanotube decrease. The inference has been made that the triple junctions of thinnest nanotubes, such as single-walled carbon nanotubes, should lead to the greatest strengthening and to an increase in the crack resistance of these nanocomposites.     

Triple Junction Mobility: A Molecular Dynamics Study

We present a molecular dynamics simulation study of the migration of individual grain boundary triple junctions. The simulation cell was designed to achieve steady state migration. Observations of the triple junction angle and grain boundary profiles confirm that steady state was achieved. The static, equilibrium grain boundary triple junction angles and the dynamic triple junction angles were measured as a function of grain size and grain boundary misorientation. In most cases, the static and dynamic triple junction angles are nearly identical, while substantial deviations were observed for low boundary misorientations. The intrinsic, steady-state triple junction mobilities were extracted from measurements of the rate of change of grain boundary area in simulations with and without triple junctions. The triple junction velocity is found to be inversely proportional to the grain size width. The normalized triple junction mobility exhibits strong variations with boundary misorientation, with strong minima at misorientations corresponding to orientations corresponding to low values of . The triple junctions create substantial drag on grain boundary migration at these low mobility misorientations.     

Theory of Triple Junctions Mobility in Crystals with Impurities

We consider the steady state migration of the triple junction in the tricrystal with impurities which segregate strongly at the grain boundaries. If the mobility of impurities inside grain boundaries is much higher than the rate of impurity atoms jumps from the grain boundary into the bulk, the triple junction migration causes the divergence of the impurity content at the triple point. We show that this divergence can be relaxed either by the non-equilibrium segregation at the growing grain boundary or by the formation of the inclusion of the impurity-rich phase at the triple point. In the former case the dihedral angle at the triple point differs considerably from its equilibrium value and is strongly temperature-dependent. However, the triple junction cannot be described as an individual object with its own mobility. In the latter case of the cavity formation at the triple point the triple junction can be characterized by its own mobility. It is shown that the dependence of the triple junction migration rate on the driving force is approximately linear at the low migration rates and highly nonlinear at high migration rates. Moreover, there is the maximal allowable steady-state migration rate of the system triple junction-inclusion. For the higher migration rates the jerky motion of the triple junction occurs. Both models are in a good agreement with the experimental data.     

Orientation dependence of void growth at triple junction of grain boundaries in nanoscale tricrystal nickel film subjected to uniaxial tensile loading

Molecular dynamics simulation was performed in order to investigate the dependence of void growth on crystallographic orientation at the triple junction of grain boundaries in nanoscale tricrystal nickel film subjected to uniaxial tensile loading. The nucleation, the emission and the transmission of Shockley partial dislocations play a predominant role in the growth of void at the triple junction of grain boundaries. The orientation factors of various slip systems are calculated according to Schmid law. The slip systems activated in a grain of tricrystal nickel film basically conform to Schmid law which is completely suitable for a single crystal. The activated slip systems play an important role in plastic deformation of nanoscale tricrystal nickel film subjected to uniaxial tensile loading. The slip directions exhibit great difference among the activated slip systems such that the void is caused to be subjected to various stress conditions, which further leads to the difference in void growth among the tricrystal nickel films with different orientation distributions. It can be concluded that the grain orientation distribution has a significant influence on void growth at the triple junction of grain boundaries.     

Study of the motion of individual triple junctions in aluminum

The mobility of individual triple junctions in aluminum is studied. Triple junctions with 〈111〉, 〈100〉, and 〈110〉 tilt boundaries are studied. The data obtained show that, at low temperatures, the mobility of the system of grain boundaries with a triple junction is controlled by the mobility of the triple junction (the junction kinetics). At high temperatures, the system mobility is determined by the mobility of the grain boundaries (the boundary kinetics). There is a temperature at which the transition from the junction kinetics to the boundary kinetics occurs; this temperature is determined by the crystallographic parameters of the sample.     

Diffusion processes near triple joints of special grain boundaries

Diffusion processes are studied near triple joints of special grain boundaries, whose dilatation field is modeled by a wedge disclination. An exact analytic solution of the diffusion equation in the stress field produced by the structural defect considered is obtained. The results of the theoretical analysis are used to determine the concentration field of point defects near triple joints of special grain boundaries in a polycrystal. Fiz. Tverd. Tela (St. Petersburg) 41, 64–67 (January 1999)     

To the Question of Forming Geometrically Necessary Disclinations in Triple Junctions of Grain Boundaries in Metals

The Bollman and King models are tested by means of molecular dynamics simulation for the formation of geometrically necessary disclinations in triple junctions of grain boundaries in metals. It is shown that the stresses arising in a triple junction due to the non-multiple lengths of low-angle tilt boundaries to the distance between grain boundary dislocations is not compensated for mainly by the formation of an additional disclination in the junction (the King model) but by the bending of one or several grain boundaries, accompanied by the displacement of grain boundary dislocations. A triple junction of the Bollman U-type (containing a geometrically necessary disclination) is not formed at the conjugation of tilt boundaries with common misorientation along the junction or at the conjugation of mixed-type boundaries.     

Optical method of caustics applied in viscoelastic fracture analysis

The optical method of caustics is developed here to study the fracture of viscoelastic materials. By adopting a distribution of viscoelastic stress fields near the crack tip, the method of caustics is used to determine the viscoelastic fracture parameters from the caustic patterns near the crack tip. Two viscoelastic materials are studied. These are PMMA and ternary composites of HDPE/POE-g-MA/CaCO₃. The transmitted and reflective methods of caustics are performed separately to investigate viscoelastic fracture behaviors. The stress intensity factors (SIFs) versus time is determined by a series of shadow spot patterns combined with viscoelastic parameters evaluated by creep tests. In order to understand the viscoelastic fracture mechanisms of HDPE/POE-g-MA/CaCO₃ composites, their fracture surfaces are observed by a Scanning Electron Microscope (SEM). The results indicate that the method of caustics can be used to characterize the fracture behaviors of viscoelastic materials and further to optimize the design of polymer composites.