Grain Boundary Sliding in Fatigue of Pure Aluminum

The distributions of plastic strain near grain boundaries induced by fatigue loading were investigatedby the fiducial grid method in pure aluminum specimens, and the resulted grain boundary sliding(GBS) was systematically analysed. The results show that the strain field near a grain boundary isnonuniform. GBS is restricted by the junction of grain boundaries and causes discontinuities of bothdisplacement and strain. A peak value of shear strain was created in short-range area across the grainboundary. GBS plays an important role in cyclic softening and secondary hardening. The control fac-tor of GBS is the relative orientation between two grains and the macro orientation of the grainboundary rather than the ∑ value of the boundary.     

Linking Grain Boundaries and Grain Growth in Ceramics

The macroscopic properties of most materials are strongly influenced by grain size. In ceramic materials the microstructure usually results from the sintering process. Understanding the basic mechanisms of grain growth on an atomic length scale in ceramics would be beneficial to tailor the microstructure for improved macroscopic performance of devices. A method is presented using grain growth experiments to select samples for closer examination of grain boundaries with transmission electron microscopy. The growth experiments are used to identify temperatures were changes at grain boundaries occur at high temperature. Subsequently samples of interest are investigated using transmission electron microscopy (TEM) methods. The correlation between TEM results and changes in grain growth behavior can be used to gain closer insight into the processes occurring during grain growth at an atomic length scale. Strontium titanate is used as model system to demonstrate the combination of growth experiments with TEM results. Normal grain growth shows two distinct drops in growth rate in the temperature range between 1 300 and 1 425 °C, independent of the A‐site to B‐site stoichiometry of the perovskite. In previous studies a high preference for grain boundary planes oriented parallel to the 100 direction of one of the adjacent grains was found in the high temperature regime. This study shows that the preference does not exist in the low temperature regime possibly explaining the change in grain growth rate.     

Numerical Modeling of Grain Boundary Effects in the Diffusional Creep of Copper Interconnect Lines

We propose a numerical simulation technique to model the process of diffusional creep and stress relaxation that occurs in Cu-damascene interconnects of integrated circuit devices in processing stage. The mass flow problem is coupled to the stress analysis through vacancy flux and equilibrium vacancy concentration. The technique is implemented in a software package that seamlessly integrates the problem-oriented code with commercially available finite element program MSC.Marc. It is utilized to model the Coble creep phenomenon by introducing the nanoscale grain boundary region having the thickness on the order of several layers of atoms. As an illustration, the two-dimensional problem of stress relaxation in a single grain subjected to prescribed displacements and tractions is examined.     

Grain Boundary Sliding in Aluminum Nano‐Bi‐Crystals Deformed at Room Temperature

Room‐temperature uniaxial compressions of 900‐nm‐diameter aluminum bi‐crystals, each containing a high‐angle grain boundary with a plane normal inclined at 24° to the loading direction, revealed frictional sliding along the boundary plane to be the dominant deformation mechanism. The top crystallite sheared off as a single unit in the course of compression instead of crystallographic slip and extensive dislocation activity, as would be expected. Compressive stress strain data of deforming nano bicrystals was continuous, in contrast to single crystalline nano structures that show a stochastic stress strain signature, and displayed a peak in stress at the elastic limit of ～176 MPa followed by gradual softening and a plateau centered around ～125 MPa. An energetics‐based physical model, which may explain observed room‐temperature grain boundary sliding, in presented, and observations are discussed within the framework of crystalline nano‐plasticity and defect microstructure evolution.     

Formation Energy Profiles of Oxygen Vacancies at Grain Boundaries in Perovskite-Type Electroceramics

Oxygen vacancy formation energies play a major role in the electric field-assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a redistribution of cationic and anionic point defects between grain boundaries (GBs) and the bulk interior regions of the grains due to different defect formation energies in the structurally different regions, accompanied by the formation of space charge zones. Using atomistic calculations based on classical interatomic potentials, optimized structures of the symmetric tilt GBs Σ5(210)[001] and Σ5(310)[001], and of the asymmetric tilt GB (430)[001]||(100)[001] in the electroceramic perovskite materials SrTiO₃, BaTiO₃, and BaZrO₃, are derived and discussed. Profiles of oxygen vacancy formation energies across those GBs are presented and their dependence on composition and GB type is discussed.     

Simulation on Grain Boundary Sliding during Superplastic Deformation Using Molecular Dynamics Method

Grain growth and grain boundary sliding are the two main superplastic deformation mechanisms. In the paper, simulation work is focused on the sliding of a∑3 (111) symmetric twist coincidence grain boundary, a ∑13 (110) asymmetric tilt coincidence grain boundary, and a ∑3 (110) symmetric tilt coincidence grain boundary in AI, and the energies of grain boundary for each of equilibrium configurations are computed. An embedded atom method (EAM) potential was used to simulate the atomic interactions in a bicrystal containing more than 2000 atoms. At 0 K, the relationships between total potential energy and time steps for ∑3 (111) symmetric twist coincidence grain boundary and ∑3 (110) symmetric tilt coincidence grain boundary during sliding at 2 m/s represent the periodic characteristic. However, the relationship between total potential energy and time steps for ∑13 (110) asymmetric tilt coincidence grain boundary represents the damp surge characteristic. It is found that grain boundary sliding for ∑3 (110) symmetric tilt coincidence grain boundary is coupled with apparent grain boundary migration.     

Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment

Oriented attachment (OA) has become a well‐recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation then rotate to remove adjoining grain boundaries, the underlying atomistic pathways for this “imperfect OA” process remain the subject of debate. In this study, molecular dynamics and in situ transmission electron microscopy (TEM) are used to probe the crystallographic evolution of up to 30 gold nanoparticles during aggregation. It is found that Imperfect OA occurs because 1) grain boundaries become quantized when their size is comparable to the separation between constituent dislocations and 2) kinetic barriers associated with the glide of grain boundary dislocations are small. In support of these findings, TEM experiments show the formation of a single crystal aggregate after annealing nine initially misoriented, agglomerated particles with evidence of dislocation activity and twin formation during particle/grain alignment. These observations motivate future work on assembled nanocrystals with tailored defects and call for a revision of Read–Shockley models for grain boundary energies in nanocrystalline materials.     

Microwave-Frequency Vortex Dynamics in YBCO Grain Boundaries

We report measurements and modeling of microwave-frequency vortex dynamics in YBCO grain boundaries that are modeled as long Josephson junctions by numerically solving the sine-Gordon equation. YBCO bicrystal grain boundaries with misorientation angles from 2 to 24° have been studied experimentally using microwave resonator measurement techniques. Comparison between the measured and calculated microwave impedance and the harmonic generation of the 24° grain boundaries indicates that the 24° grain boundaries are weakly coupled long Josephson junctions. The corresponding results of lower angle grain boundaries are also presented. A transition from strong-coupled single-crystal-like behavior to weak-coupled Josephson-junction-like behavior has been observed in a 10° grain boundary between 55 and 75 K. The physics of Josephson-vortex dynamics and its impact on the microwave properties of superconducting thin films are discussed.     

Retrieving Grain Boundaries in 2D Materials

The coalescence of randomly distributed grains with different crystallographic orientations can result in pervasive grain boundaries (GBs) in 2D materials during their chemical synthesis. GBs not only are the inherent structural imperfection that causes influential impacts on structures and properties of 2D materials, but also have emerged as a platform for exploring unusual physics and functionalities stemming from dramatic changes in local atomic organization and even chemical makeup. Here, recent advances in studying the formation mechanism, atomic structures, and functional properties of GBs in a range of 2D materials are reviewed. By analyzing the growth mechanism and the competition between far-field strain and local chemical energies of dislocation cores, a complete understanding of the rich GB morphologies as well as their dependence on lattice misorientations and chemical compositions is presented. Mechanical, electronic, and chemical properties tied to GBs in different materials are then discussed, towards raising the concept of using GBs as a robust atomic-scale scaffold for realizing tailored functionalities, such as magnetism, luminescence, and catalysis. Finally, the future opportunities in retrieving GBs for making functional devices and the major challenges in the controlled formation of GB structures for designed applications are commented.     

Hydrogen Trapping Phenomenon at Grain Boundaries in a 18Ni Maraging Steel

An investigation of the phenomenon ofhydrogen trapping at grain boundaries in 18 Nimaraging steel has been carried out by the thermalhydrogen evolution technique.Grain boundary on-ly acts as a trapping site of hydrogen at low temper-ature region,and the peak of its hydrogen evolutionfrom it is observed at 405K with 3.00K/rain heat-ing rate and with specimen of 0.55mm thick.Thetrap activation energy of hydrogen escaped fromgrain boundary is estimated as 14.2kJ/mol.Hydrogen trapping at grain boundary is mainly associated with segregated hydrogen by impurities,and its behaviour is primarily the interaction be-tween hydrogen and the hydrostatic stress field ofthe grain boundary.     

Ni36CrTiAl弹性合金晶界不连续析出相变动力学的研究

本文对高弹性合金NI_(36)CrTiAl的晶界不连续析出相变进行了动力学研究.动力学分析指出:在特定条件下,不连续析出相变的总体动力学不符合动力学定律(Avrami方程),而是符合与纤维组织发展相对应的线性动力学。     

一种考虑晶界能各向异性模拟晶粒长大的Monte Carlo方法

一般的Monte Carlo模型都没有考虑晶界能的差异。奉研究根据晶界两侧晶粒的取向差及其与重合晶界的关系提出了晶界能分布的连续函数表达式,并且将其应用于Monte Carlo模型模拟晶粒长大过程。引入了该能量函数的Monte Carlo模型模拟的结果显示,随着晶粒长大的进行,具有低能量的重合晶界百分数增大,同时该模型模拟的重合晶界百分数明显地强于未引入该能量函数的Monte Carlo模型模拟的结果。并且采用该模型模拟的微观组织更加接近于实际观察到的平衡组织。     

Hydrogen Trapping by Dislocations and Grain Boundaries in Fe-3%Si AHoy

In present work,Fe-3%Si alloy specimens with various degrees of cold working and various grainsizes were chosen to determine the effect of cold working and grain sizes on the hydrogendiffusivities by electrochemical permeation method and the mechanism of hydrogen trapping by dis-ocations and grain boundaries is discussed.     

Al－Li－Cu－Mg－Zr合金的晶界断裂

本文通过室温拉伸试验，利用扫描电镜和透射电镜研究了Ａｌ－Ｌｉ－Ｃｕ－Ｍｇ－Ｚｒ合金不同时效状态下的拉伸性能和断裂行为。结果表明，该合金的力学性能与主要强化相δ＇（Ａｌ３Ｌｉ）的尺寸有关，其断裂行为决定于位错的共面滑移程度和滑移与晶界沉淀相的交互作用。     

铋掺杂钛酸锶陶瓷晶界纳米颗粒的平衡形状分析

利用透射电子显微镜对铋掺杂钛酸锶陶瓷晶界结构进行表征, 在某些晶界处观测到不连续分布的纳米颗粒, 尺寸为十几至一百多纳米, 形状各有迥异. 能谱分析结果表明这些纳米颗粒为金属铋. 采用Cahn-Hoffman ξ矢量构建模型可以把晶界纳米颗粒形状定性地描述为相邻晶粒内两个独立平衡形状(Wulff形状)在晶界处的交集, 两个平衡形状中心间的距离与晶界能相当. 晶界纳米颗粒的平衡形状与两个独立平衡Wulff形状本身特征、相邻两侧晶粒的晶体学取向、晶界能和晶界的倾转以及颗粒本身尺寸等因素相关.