Nucleation and growth of helium bubble at(110) twist grain boundaries in tungsten studied by molecular dynamics

Migration of He atoms and growth of He bubbles in high angle twist grain boundaries(HAGBs) in tungsten(W) are investigated by atomic simulation method. The energy and free volume(FV) of grain boundary(GB) are affected by the density and structure of dislocation patterns in GB. The migration energy of the He atom between the neighboring trapping sites depends on free volume along the migration path at grain boundary. The region of grain boundary around the He bubble forms an ordered crystal structure when He bubble grows at certain grain boundaries. The He atoms aggregate on the grain boundary plane to form a plate-shape configuration. Furthermore, high grain boundary energy(GBE) results in a large volume of He bubble. Thus, the nucleation and growth of He bubbles in twist grain boundaries depend on the energy of grain boundary, the dislocation patterns and the free volume related migration path on the grain boundary plane.     

Asymmetric tilt grain boundary structure and energy in copper and aluminium

Atomistic simulations were employed to investigate the structure and energy of asymmetric tilt grain boundaries in Cu and Al. In this work, we examine the Σ5 and Σ13 systems with a boundary plane rotated about the ? 100 ? misorientation axis, and the Σ9 and Σ11 systems rotated about the ? 110 ? misorientation axis. Asymmetric tilt grain boundary energies are calculated as a function of inclination angle and compared with an energy relationship based on faceting into the two symmetric tilt grain boundaries in each system. We find that asymmetric tilt boundaries with low index normals do not necessarily have lower energies than boundaries with similar inclination angles, contrary to previous studies. Further analysis of grain boundary structures provides insight into the asymmetric tilt grain boundary energy. The Σ5 and Σ13 systems in the ? 100 ? system agree with the aforementioned energy relationship; structures confirm that these asymmetric boundaries facet into the symmetric tilt boundaries. The Σ9 and Σ11 systems in the ? 110 ? system deviate from the idealized energy relationship. As the boundary inclination angle increases towards the Σ9 (221) and Σ11 (332) symmetric tilt boundaries, the minimum energy asymmetric boundary structures contain low index {111} and {110} planes bounding the interface region.     

Grain Boundary Dynamics: A Novel Tool for Microstructure Control

The reaction of grain boundaries to a wide spectrum of forces is reviewed. Curvature, volume energy and mechanical forces are considered. The boundary mobility is strongly dependent on misorientation, which is attributed to both grain boundary structure and segregation. In magnetically anisotropic materials grain boundaries can be moved by magnetic forces. For the first time a directionality of boundary mobility is reported. Flat boundaries can also be moved by mechanical forces, which sheds new light on microstructure evolution during elevated temperature deformation. Curvature driven and mechanically moved boundaries can behave differently. A sharp transition between the small and large angle boundary regime is observed. It is shown that grain boundary triple junctions have a finite mobility and thus, may have a serious impact on grain growth in fine grained materials. The various dependencies can be utilized to influence grain boundary motion and thus, microstructure evolution during recrystallization and grain growth.     

Theory and simulation of coupled grain boundary migration and grain rotation in low angle grain boundaries

Abstract

Microstructure evolution due to coupled grain boundary migration and grain rotation in low angle grain boundaries is studied through a combination of molecular dynamics and phase field modeling. We have performed two dimensional molecular dynamics simulations on a bicrystal with a circular grain embedded in a larger grain. Both size and orientation of the embedded grain are observed to evolve with time. The shrinking embedded grain is observed to have two regimes: constant dislocation density on the grain boundary followed by constant rate of increase in dislocation density. Based on these observations from the molecular dynamics simulations, a theoretical formulation of the kinetics of coupled grain rotation is developed. The grain rotation rate is derived for the two regimes of constant dislocation density and constant rate of change of dislocation density on the grain boundary during evolution. The theoretical calculation of the grain rotation rate shows strong dependence on the grain size and compares very well with the molecular dynamics simulations. A multi-order parameter based phase field model with coupled grain rotation is developed using the theoretical formulation to model polycrystalline microstructure evolution.     

Atomistic simulations of effect of hydrogen atoms on mechanical behaviour of an α-Fe with symmetric tilt grain boundaries

The effects of the hydrogen concentration, crystal orientation and grain size on the mechanical properties of an α-Fe bicrystal with symmetric tilt grain boundaries under tensile loading are investigated by molecular dynamics simulation. The results indicate that regardless of crystal orientation, the yield strength of bicrystal α-Fe decreases with the increase of hydrogen concentration. Hydrogen atoms have no influence on the primary dislocation (or twin) nucleation mechanism, but rather influence their multiplication process. The results also show that the degree of hydrogen embrittlement is obviously dependent on the misorientation angle, but it is almost independent of the grain size.     

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.     

Kinetics of Grain Boundary Recovery in Deformed Polycrystals

Annealing kinetics are studied for nonequilibrium ensembles of dislocations occurring in grain boundaries during plastic deformation. Two types of dislocation ensembles are considered: 1) walls of sessile extrinsic grain boundary dislocations (EGBDs), which cause a change of the GB misorientation angle, and 2) arrays of glissile EGBDs having a Burgers vector tangential to the grain boundary plane. For both types similar exponential relationships are obtained for the relaxation of the average EGBD density, with approximately the same characteristic time proportional to the cube of grain size.     

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.     

γ-α相变中不同晶界特征下铁素体生长形貌的相场模拟

利用多相场模型模拟了奥氏体(γ)-铁素体(α)相变过程中不同晶界特征下铁素体晶粒的形貌与生长动力学.模型中通过能量梯度系数和耦合项系数的协同变化定量表达晶界能与晶界迁移率的各向异性,同时固定相场界面宽度来保证计算精度.模拟结果显示:随着原奥氏体晶界能与铁素体-奥氏体晶界能比值σ_(γ,γ)/σ_(α,γ)的增加,三叉相界面处的平衡角β减小,铁素体晶粒沿原奥氏体晶界与垂直于奥氏体晶界方向的生长速率差变大.铁素体与奥氏体晶粒间的晶粒取向越接近,铁素体生长越缓慢.模拟结果可描述铁素体晶粒生长形貌的多样性,与实验结果符合.     

A Study of High and Low Angle Boundaries in Ti3Al

High and low angle boundaries have been examined in Ti₃Al using atransmission electron microscope. The misorientations between thegrains were measured accurately and dislocation arrays were imagedwithin these boundaries. An analysis of the low angle boundarydemonstrates that its structure consists of an array of dislocationswith Burgers vectors equal to crystal translation vectors. This arrayaccommodates the angular deviation from the perfect crystallinestructure. The high angle boundary imaged in this specimen alsodisplayed dislocation contrast and the misorientation between thegrains was measured. However, reference structures accommodating thecorresponding deviation could not be unambiguously identified in theobserved dislocation array. The problems of relating the dislocationstructure in hexagonal materials to misorientation relationships arediscussed.     

Microstructures of grain boundaries in (001)-oriented strontium bismuth tantalate thin films grown by pulsed laser deposition

(001)-oriented strontium bismuth tantalate thin films have been grown on Pt/TiO₂/SiO₂/Si (100) substrates by pulsed laser deposition. The room-temperature current–electric field dependence of the films has been investigated, which revealed a space-charge-limited conduction mechanism. The microstructures of grain boundaries and structural defects in these films were also examined by transmission electron microscopy and high-resolution transmission electron microscopy, respectively. The grains of the films deposited at 550 °C exhibited polyhedral morphologies, and the average grain size was about 50 nm in length and 35 nm in width. At a small misorientation angle (8.2°) tilt boundary, a regular array of edge dislocations with about 3-nm periodic distance was observed, and localized strain contrast near the dislocation cores was also observed. The Burgers vector b of the edge dislocation was determined to be [110]. At a high misorientation angle (39.0°) tilt grain boundary lattice strain contrast associated with the distortion of lattice planes was observed, and the mismatching lattice images occurred at about 2 nm along the boundary. The relationship between microstructural defects at grain boundaries and leakage currents of these films is also discussed. Received: 8 September 2000 / Accepted: 18 December 2000 / Published online: 28 February 2001     

Irradiation induced changes in small angle grain boundaries in mosaic Cu thin films

We studied the effect of irradiation on small angle grain boundaries in mosaic structured Cu thin films. The films showed a decrease in mosaic spread via a narrowing of the full width at half maximum in XRD rocking curves and a smaller minimum yield of RBS channeling after irradiation. These data indicate the irradiation decreased the misorientation angles between mosaic blocks separated by small angle grain boundaries. Mechanisms involving interactions between grain boundary dislocations and irradiation induced defects are discussed.     

Phase-field study of spinodal decomposition under effect of grain boundary

Grain boundary directed spinodal decomposition has a substantial effect on the microstructure evolution and properties of polycrystalline alloys. The morphological selection mechanism of spinodal decomposition at grain boundaries is a major challenge to reveal, and remains elusive so far. In this work, the effect of grain boundaries on spinodal decomposition is investigated by using the phase-field model. The simulation results indicate that the spinodal morphology at the grain boundary is anisotropic bicontinuous microstructures different from the isotropic continuous microstructures of spinodal decomposition in the bulk phase. Moreover, at grain boundaries with higher energy, the decomposed phases are alternating α/β layers that are parallel to the grain boundary. On the contrary, alternating α/β layers are perpendicular to the grain boundary.     

Formation of a misorientation band in the elastic field of a disclination dipole

The formation of a misorientation band in the elastic field of a disclination dipole is considered and simulated using a kinetic approach. The dipole is artificially located on a grain boundary or induced by plastic deformation on a double ledge in a grain boundary in a bicrystal. The simulation results agree well with the results obtained earlier in a continuum approximation. The dislocation structure of the misorientation band that forms during accommodation slip is shown to be a dynamic steady-state structure, and its appearance has a kinetic nature.     

Misorientation Dependence of the Grain Boundary Energy in Magnesia

Geometric and crystallographic data obtained from a well annealed magnesia polycrystal have been used to specify the five macroscopic degrees of freedom for 4665 grain boundaries. The results indicate, that for this sample, the five parameter grain boundary character space is fully occupied. A finite series of symmetrized spherical harmonics has been used to approximate the misorientation dependence of the relative grain boundary energy. Best fit coefficients for this series were determined by assuming that the interfacial tensions at each triple junction are balanced. The grain boundary energy function shows Read-Shockley behavior at small misorientations and a broad minimum near the 3 misorientation. Furthermore, misorientations about the ‹100› axis create boundaries with relative energies that are less than those created by misorientations about the ‹110› or ‹111› axes.     

Cut-off deviation for CSL boundaries in recrystallized face-centered cubic materials

Abstract

Brandon’s criterion is frequently used to quantify distribution of coincident site lattice (CSL) boundaries in studies related to grain boundary character distribution. This criterion is based on theoretical considerations and is meant to define a range within which special boundaries may exist. Experiments have repeatedly shown that this range includes boundaries which do not show special properties. A broad aim of this study is to explore if there exists a cut-off in deviation which includes only boundaries with special properties. While most other criteria in literature are based on theoretical dependence of secondary dislocation spacing, in this work we find the cut-off deviation through experimental data of recrystallised microstructures from in situ as well as ex-situ heating experiments. Deviation from structure was considered in terms of both, deviation of misorientation axis-angle as well as deviation of the boundary plane from the symmetric tilt orientation. Our results indicate that the deviation in terms of misorientation angle is more important than boundary plane deviation. We also show that the limiting deviation for various orders of twin boundaries (Σ3ⁿ) in a recrystallized microstructure is a constant and approximately 1° which is significantly lower than that defined by Brandon’s criterion. We show that this constant cut-off deviation for various Σ3ⁿ CSL boundaries can also be obtained by assuming that the secondary dislocations are spaced proportional to displacement shift complete lattice vector. Similar analysis was also carried out for non-Σ3ⁿ boundaries but due to limited statistics, no cut-off value could be deduced for these boundaries.     

Effect of secondary relaxations on diffraction from high-Σ [001] twist boundaries

The types of diffraction effects which may be expected from secondary relaxations in high-Σ [001] twist boundaries are calculated and discussed. An idealized two-plane model is used which incorporates secondary relaxations by rotating patches of boundary about coincident site lattice elements normal to the boundary. Local relaxations within the patches are also employed using rotational relaxations about local O-lattice elements in a manner consistent with earlier results. The main effect of secondary relaxations is the splitting of grain boundary reflections into small clusters which fall on a “grain boundary dislocation lattice”. This localized splitting is significant only when the deviation of the boundary from a nearby low-Σ misorientation becomes sufficiently large. Under these circumstances a noticeable distortion of the diffraction pattern can also occur. The results are compared with some X-ray diffraction observations from twist boundaries in gold.     

On the Origin and Energy of Triple Junction Defects Due to the Finite Length of Grain Boundaries

King [1] established that due to the discrete nature of their dislocation structure, finite length grain boundaries (GBs) in polycrystalline materials possess discrete values of misorientation angle. For a GB with a length that is not a multiple of the GB period, this leads to the formation of specific disclinations at their junctions with neighboring GBs, which compensate the difference between the misorientations of finite and infinite boundaries. In the present paper the origin of these compensating disclinations within GB triple junctions is elucidated and their strength is calculated using the disclination-structural unit model. It is shown that for a GB with length of about 10 nm the junction disclinations can have a strength value not more than 1°, in contrast to King's calculations that indicate much larger values. Elastic energies of triple junctions due to compensating disclinations are calculated for both equilibrium and non-equilibrium structures of a finite length GB, which differ by the position of the grain boundary dislocation network with respect to the junctions. The calculations show that triple junction energies are comparable to dislocation energies, and that compensating disclinations can play a significant role in the properties of nanocrystalline metals with grain sizes less than about 10 nm.     

Microstructural evolution and grain subdivision mechanisms during severe plastic deformation of aluminum particles by ball milling

Electron backscattered diffraction technique was used to investigate the microstructure of aluminum particles deformed by high-energy ball milling. The lengths of different types of boundaries per area were calculated for different samples. The results show that the deformation mechanism and the rate of grain subdivision changed considerably as milling time increased. At the beginning of the milling, deformation banding subdivided grains and dynamic recovery formed a cellular structure of low angle boundaries. After further milling, particles were flattened; an increase in the aspect ratio of the original grains together with cold welding of the particles contributed to the formation of high angle grain boundaries (HAGBs). Lattice rotation progressively increased the misorientation of low and medium angle boundaries and transformed them to HAGBs, which resulted in formation of new small equiaxed grains by continuous dynamic recrystallization. This research shows subgrain rotation was the main mechanism for formation of new HAGBs.