Atomic scale investigation of grain boundary structure role on intergranular deformation in aluminium

The role that grain boundary (GB) structure plays on the directional asymmetry of an intergranular crack (i.e. cleavage behaviour is favoured along one direction, while ductile behaviour along the other direction of the interface) was investigated using atomistic simulations for aluminium 〈1 1 0〉 symmetric tilt GBs. Middle-tension (M(T)) and Mode-I crack propagation specimens were used to evaluate the predictive capability of the Rice criterion. The stress–strain response of the GBs for the M(T) specimens highlighted the importance of the GB structure. The observed crack tip behaviour for certain GBs (Σ9 (2 2 1), Σ11 (3 3 2) and Σ33 (4 4 1)) with the M(T) specimen displayed an absence of directional asymmetry which is in disagreement with the Rice criterion. Moreover, in these GBs with the M(T) specimen, the dislocation emission from a GB source at a finite distance ahead of the crack tip was observed rather than from the crack tip, as suggested by the Rice criterion. In an attempt to understand discrepancy between the theoretical predictions and atomistic observations, the effect of boundary conditions (M(T), Mode-I and the edge crack) on the crack tip events was examined and it was concluded that the incipient plastic events observed were strongly influenced by the boundary conditions (i.e. activation of dislocation sources along the GB, in contrast to dislocation nucleation directly from the crack tip). In summary, these findings provide new insights into crack growth behaviour along GB interfaces and provide a physical basis for examining the role of the GB character on incipient event ahead of a crack tip and interface properties, as an input to higher scale models.     

Significant decrease in interfacial energy of grain boundary through serrated grain boundary transition

The mechanism of serrated grain boundary formation and its effect on liquation behaviour have been studied in a wrought nickel-based superalloy – Alloy 263. It was newly discovered that grain boundaries are considerably serrated in the absence of γ?′-phase or M₂₃C₆ at the grain boundaries. An electron energy-loss spectroscopy study suggests that serration is triggered by the discontinuous segregation of C and Cr atoms at grain boundaries for the purpose of relieving the excessive elastic strain energy. The grain boundaries serrate to have specific segments approaching one {111} low-index plane at a boundary so that the interfacial free energy of the grain boundary can be decreased, which may be responsible for the driving force of the serration. The serrated grain boundaries effectively suppress grain coarsening and are highly resistant to liquation due to their lower wettability resulting from a lower interfacial energy of the grain boundary.     

包含倾斜晶界的双晶ZnO的热输运行为

用嵌入位错线法和重合位置点阵法构建含有小角度和大角度倾斜角的双晶氧化锌纳米结构.用非平衡分子动力学方法模拟双晶氧化锌在不同倾斜角度下的晶界能、卡皮查热阻,并研究了样本长度和温度对卡皮查热阻和热导率的影响.模拟结果表明,晶界能在小角度区域随倾斜角线性增加,而在大角度区域达到稳定,与卡皮查热阻的变化趋势一致.热导率随样本长度的增加而增加,卡皮查热阻表现出相反的趋势.然而随着温度的增加,热导率和卡皮查热阻都减小.通过比较含5.45°和38.94°晶界样本的声子态密度,发现声子光学支对热传导的影响不大,主要由声子声学支贡献,大角度晶界对声子散射作用更强,声学支波峰向低频率移动.     

Volume and grain boundary diffusion of implanted 113Sn in aluminium

Volume and grain boundary diffusion of ¹¹³Sn in aluminium was investigated with the radiotracer method. The implantation technique was used for tracer deposition to avoid problems of tracer hold-up caused by the oxide layer always present on aluminium. The diffusion penetration was chosen large enough to permit serial sectioning of samples with the aid of a microtome.The temperature dependence of the volume diffusivity was determined as D(T)=4.54×10^–5×exp[–(114.5±1.2)kJmol^–1/RT] m ² s ^–1. This confirms previous measurements from our group which already showed that Sn is the fastest foreign metal diffusor so far investigated in aluminium.Grain boundary diffusion of ¹¹³Sn in Al polycrystals was measured in the type-B kinetic regime. The grain boundary diffusion product P=sD _gb (s=segregation factor, =grain boundary width, D _gb=grain boundary diffusivity) was found to be strongly affected by the impurity content of aluminium. For Al polycrystals of 99.9992% nominal purity we obtained P _5N(T)=1.08×10^–8exp [–(96.9±7.5) kJ mol^–1/RT] m³ s^–1 and for less pure Al polycrystals of 99.99% nominal purity P _4N(T)=3.0×10^–10 exp [–(90.1±4.2) kJ mol^–1/RT] m³ s^–1 was determined. The grain boundary diffusion product in the purer material is more than one order of magnitude higher than in the less pure material. Very likely this is an effect of co-segregation of non-diffusant impurities into the grain boundaries.     

Grain boundary misorientation changes during grain growth in pure aluminium

A new method is described for data-logging large amounts of grain boundary misorientation information from channelling patterns in the scanning electron microscope (SEM). The method relies on producing specimens where the grain size is larger than the specimen thickness and where the grain boundary planes are perpendicular to the specimen plane (the so-called columnar structure). Results for grain growth in pure aluminium at 460 and 500°C are presented. There is an increase in the proportion of low angle boundaries at the expense of high angle boundaries during growth times of up to a few hours. The reasons are thought to be partly connected with lower low angle boundary mobility compared with high angle boundaries. However, the growth kinetics appear to be normal over the entire growth time range.     

Josephson (001) tilt grain boundary junctions of high-temperature superconductors

We calculate the Josephson critical current I_c across in-plane (001) tilt grain boundary junctions of high-temperature superconductors. We solve for the electronic states corresponding to the electron-doped cuprates, two slightly different hole-doped cuprates, and an extremely underdoped hole-doped cuprate in each half-space, and weakly connect the two half-spaces by either specular or random Josephson tunnelling. We treat symmetric, straight, and fully asymmetric junctions with s-, extended-s, or d _{x ²?y ²} -wave order parameters. For symmetric junctions with random grain boundary tunnelling, our results are generally in agreement with the Sigrist–Rice form for ideal junctions that has been used to interpret ‘phase-sensitive’ experiments consisting of such in-plane grain boundary junctions. For specular grain boundary tunnelling across symmetric junctions, our results depend upon the Fermi surface topology, but are usually rather consistent with the random facet model of Tsuei et al. Our results for asymmetric junctions of electron-doped cuprates are in agreement with the Sigrist–Rice form. However, our results for asymmetric junctions of hole-doped cuprates show that the details of the Fermi surface topology and of the tunnelling processes are both very important, so that the ‘phase-sensitive’ experiments based upon in-plane Josephson junctions are less definitive than has generally been thought.     

Strain induced grain boundary premelting in bulk copper bicrystals

In bulk bicrystals strain induced grain boundary premelting (SIGBPM) occurs when heavy screw dislocation pileup can be held up to a certain high temperature, approximately 0.6T _M, where T _M is the melting point of bulk material in Kelvin. SIGBPM occurs at grain boundaries to which new twist component is added due to the rotation of both component crystals toward opposite direction about the axis perpendicular to the grain boundary plane. At the original grain boundary, grain boundary sliding takes place due to this relative rotation. In f.c.c. metals with relatively low stacking fault energies such as copper, nickel, brass(30Zn) and silver, dislocations dissociate into partials. Therefore high density tangled dislocations introduced during plastic deformation hardly loose. If these dislocations can be held to high temperatures, SIGBPM is promoted. Formation of static or dynamic recrystallized grains suppresses SIGBPM itself and the propagation of grain boundary cracks formed by SIGBPM.     

Modelling of grain refinement driven by negative grain boundary energy

Abstract

Grain refinement can be described by the classical kinetic equation using a negative value of the specific grain boundary Gibbs energy. A respective overview is offered reporting according observations and simulations, particularly linked to grain boundary segregation. Classical grain growth model is used in the treatment of evolution of the distribution function during refinement. The adapted model requires defining nucleation rate of new grains, which significantly influences the kinetics of the system of grains. Moreover, a jump in the distribution function is allowed at a certain value of the grain radius R_J, which separates old grains from newly nucleated ones. Evolution equation for both the critical radius R_c and separation radius R_J (jump position) as well as for the dimension-free distribution (shape) function are derived. Illustrative examples for the evolution of the system parameters under various nucleation rates of newly generated grains are presented.     

Stresses in deformed cubic bicrystals with a tilt 〈001〉 grain boundary

The bicrystal composed of two anisotropic half-spaces joined by a planar infinite boundary is uniaxially deformed in tension or compression. The additional elastic stresses due to the accommodation of elastic or plastic deformations differing in the both component crystals are calculated.     

Preferential penetration path of gallium into grain boundary in practical aluminium alloy

The preferential penetration of a liquid metal along grain boundaries (GBs) in polycrystalline metals is a well-known phenomenon. Gallium-decorated GB networks in rolled aluminium alloys have been visualized three-dimensionally using the high-resolution synchrotron radiation computer tomography (SRCT). The distribution of gallium concentration along GBs was measured using X-ray absorption. Statistical correction for blurring was performed to raise accuracy of the measurement, and then compared with orientation mapping by the SEM/EBSP method on the surface of a tomographic specimen. The pancake-like grain microstructure formed by a rolling process causes the anisotropy of penetration direction. Although the gallium penetrated into high-angle GBs, all of the high-angle GBs are not necessarily decorated by the gallium. The reason for this may be explained by considering geometrically possible penetration paths that seem to be dependent on local grain arrangement and GB structure through each path. The dependence of the gallium concentration on the rotation axis of misorientation has been found along the high-angle GBs. Especially, GBs with a specific misorientation (〈221〉 as a misorientation axis) showed high gallium concentration.     

Electronic structure of a model grain boundary

We present a calculation of the electronic structure of a model symmetrical tilt (130) grain boundary in a f.c.c. metal. The local density of states for atoms at and near the boundary is evaluated for a tight-binding s-like Hamiltonian by the transfer matric method. Relaxation of the energy levels of the atoms near the boundary is introduced to preserve charge neutrality. A band of localized states is found above the Fermi level.     

Theoretical modeling of the structure of tilt grain boundaries in crystalline silicon

This paper reports on the results of the calculation of the structures of tilt grain boundaries in crystalline silicon. The calculation has been performed using the classical molecular mechanics method with the Tersoff potential. The calculation of the phonon spectrum has demonstrated that there are several frequency ranges corresponding to vibrations localized along the grain boundary.     

Influence of grain boundary state on electrical resistivity of ultrafine grained aluminium

An ultrafine grained (UFG) structure has been obtained in commercial purity Al by high-pressure torsion (HPT). Changes in microhardness and electrical resistivity of the UFG material after annealing at various temperatures within a range of 363–673 K have been investigated in correlation with the microstructure evolution. It has been shown that annealing at 363 K leads to substantial decrease in the electrical resistivity while keeping high microhardness level and approximately the same average grain size. The contributions from the various microstructural units (vacancies, dislocations, grain boundaries (GBs)) to the electrical resistivity were analysed. It was shown for the first time that a non-equilibrium state associated with strain-distorted grain boundary (GB) structure strongly affects electrical resistivity of UFG Al. The resistivity of non-equilibrium GBs in UFG structure formed by HPT was evaluated to be at least 50% higher than the resistivity of the thermally equilibrium GBs in a coarse-grained structure.     

Effects of grain boundary diffusion of copper on nickel creep

We have investigated the effects of surface copper diffusion on the creep of large-grain nickel (average grain size about 20 m) and submicron crystalline nickel (grain size about 0.3 m). For both structural states of nickel we find an acceleration of creep over its value in vacuum, and an increase in plasticity during creep when copper has diffused deeply into the nickel from the surface. The temperature range over which these effects are observed in the submicron nickel is nearly 300° lower than that for the large-grain samples. This result is probably due to a significant increase in the grain-boundary and bulk diffusion coefficients of copper in submicron nickel when compared with large-grain nickel.Siberian Branch. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 83–86, December, 1994.     

Atomistic sliding mechanisms of the Σ=5 symmetric tilt grain boundary in bcc iron

Atomistic computer simulations were performed to investigate the mechanisms of grain-boundary sliding in bcc Fe using molecular statics and molecular dynamics with embedded-atom method interatomic potentials. For this study we have chosen the Σ?=?5, (310)[001] symmetrical tilt boundary with tilt angle θ?=?36.9°. Sliding was determined to be governed by grain-boundary dislocation activity with Burgers vectors belonging to the displacement shift complete lattice. The sliding process was found to occur through the nucleation and glide of partial grain-boundary dislocations, with a secondary grain-boundary structure playing an important role in the sliding process. Interstitial impurities and vacancies were introduced into the grain boundary to study their role as nucleation sites for the grain-boundary dislocations. While vacancies and H interstitials act as preferred nucleation sites, C interstitials to not.