Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium

We perform molecular dynamics (MD) simulations with two interatomic potentials to study dislocation nucleation from six symmetric tilt grain boundaries (GB) using bicrystal models in body-centered cubic vanadium. The influences of the misorientation angle are explored in the context of activated slip systems, critical resolved shear stress (CRSS), and GB energy. It is found that for four GBs, the activated slip systems are not those with the highest Schmid factor, i.e., the Schmid law breaks down. For all misorientation angles, the bicrystal is associated with a lower CRSS than their single crystalline counterparts. Moreover, the GB energy decreases in compressive loading at the yield point with respect to the undeformed configuration, in contrast to tensile loading.     

Analysis of slip activity and heterogeneous deformation in tension and tension-creep of Ti–5Al–2.5Sn (wt %) using in-situ SEM experiments

The deformation behavior of a Ti–5Al–2.5Sn (wt %) near-α alloy was investigated during in-situ deformation inside a scanning electron microscope. Tensile experiments were performed at 296?K and 728?K (≈0.4?T _m), while tensile-creep experiments were performed at 728?K and 763?K. Active deformation systems were identified using electron backscattered diffraction-based slip trace analysis. Both basal and prismatic slip systems were active during the tensile experiments. Basal slip was observed for grains clustered around high Schmid factor orientations, while prismatic slip exhibited less dependence on the crystallographic orientation. The tension-creep experiments revealed less slip but more development of grain boundary ledges than in the higher strain rate tensile experiments. Some of the grain boundary ledges evolved into grain boundary cracks, and grain boundaries oriented nearly perpendicular to the tensile axis formed ledges earlier in the deformation process. Grain boundaries with high misorientations also tended to form ledges earlier than those with lower misorientations. Most of the grain boundary cracks formed in association with grains displaying hard orientations, where the c-axis was nearly perpendicular to the tensile direction. For the tension-creep experiments, pronounced basal slip was observed in the lower-stress creep regime and the activity of prismatic slip increased with increasing creep stress and temperature.     

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.     

Effect of microstructure on fracture in age hardenable Al alloys

ABSTRACT

In the present study, the fracture behaviour of AA6016 alloy was investigated during bending deformation. Wrap-bend tests were conducted and the material was subjected to different bend angles to study crack propagation. The average grain size of the as-received material is approximately 45?μm. The aspect ratio of the grains was changed from 0.53 to 0.40 during bending. The presence of deformation bands was observed during bending in both tensile and compressive regions of the sample. No orientation correlation was observed between the deformation band and its corresponding parent grain. The Schmid factor inside the deformation bands was higher than that of the parent grain, which indicates that the deformation bands accommodate strain during bending. The crystallographic texture evolved significantly during bending deformation. The strength of cube texture component decreases with increasing bend angle and new texture components formed during bending. These new texture components favour either single slip or duplex slip. A mixture of intra-granular and inter-granular fracture occurs during bending. It is observed that inter-granular crack propagation is predominantly favoured along high-angle boundaries, and grain boundary de-cohesion occurs in regions where the misorientation angle is greater than 40°. The formation of deformation-induced coincidence lattice site (CSL) boundaries is also observed during bending and it is shown that the volume fraction of CSL boundaries of Σ3 type increases with increasing bend angle. The current study shows that the formation of deformation-induced CSL boundaries of Σ3 type in AA6016 alloy can improve its inherent resistance to crack propagation during bending.     

Transition of deformation mechanisms in nanotwinned single crystalline SiC

ABSTRACT

The ability to experimentally synthesise ceramic materials to incorporate nanotwinned microstructures can drastically affect the underlying deformation mechanisms and mechanics through the complex interaction between stress state, crystallographic orientation, and twin orientation. In this study, molecular dynamics simulations are used to examine the transition in deformation mechanisms and mechanical responses of nanotwinned zinc-blende SiC ceramics subjected to different stress states (uniaxial compressive, uniaxial tensile, and shear deformation) by employing various twin spacings and loading/crystallographic orientations in nanotwinned structures, as compared to their single crystal counterparts. The simulation results show that different combinations of stress states and crystal/twin orientation, and twin spacing trigger different deformation mechanisms: (i) shear localised deformation and shear-induced fracture, preceded by point defect formation and dislocation slip, in the vicinity of the twin lamellae, shear band formation, and dislocation (emission) avalanche; (ii) cleavage and fracture without dislocation plasticity, weakening the nanotwinned ceramics compared to their twin-free counterpart; (iii) severe localised deformation, generating a unique zigzag microstructure between twins without any structural phase transformations or amorphisation, and (iv) atomic disordering localised in the vicinity of coherent twin boundaries, triggering dislocation nucleation and low shearability compared to twin-free systems.     

An atomistic assessment of the impact of flaw orientation on the elastic and failure behavior of single-crystal Si nanometre-thick slabs

Abstract

Failure of nanoscale Si thin films was examined using molecular dynamics (MD) simulations that employed the modified embedded atom method (MEAM) interatomic potential. Specifically, nanometre-thick slabs of different crystallographic orientations containing asymmetric, high aspect ratio surface flaws were subjected to uniaxial tensile strains with the strain applied perpendicular to the flaw major axis. The ensuing elastic response and failure behaviour were examined as a function of variation in crystallographic orientation relative to the surface flaw. For certain flaw orientations, crack propagation was accompanied by slip along preferred directions, while in other cases, failure was purely brittle. In addition, a significant dependence of the computed elastic constants and yield stress, on the relative orientation of the surface flaw was observed. This work offers new insights into the role of surface flaws on the mechanical failure of silicon-based, nanoscale, engineered structures.     

The formation of α at triple junctions of parent β phase in titanium alloys

We have examined the formation of α phase at grain boundary triple junctions of parent β in a metastable β titanium alloy with orientation imaging microscopy based on electron backscattered diffraction (EBSD). As in the case of α formed at grain boundaries of parent β grains, α at a triple junction also forms with the Burgers orientation relationship with one of the three neighbouring β grains. The experimental results are analyzed in terms of the deviation of the 36 possible α variants that can form at a triple junction from the Burgers orientation relationship with neighbouring grains.     

Influence of boundary structure and near neighbor crystallographic orientation on the dynamic damage evolution during shock loading

The role of crystallographic orientation on damage evolution in ductile metals during shock loading has been investigated. By utilizing large-grained copper specimens, it has been shown that the development of intragranular damage, in the form of void growth and coalescence, is influenced by the grain orientation with respect to the applied load. Additionally, strain incompatibility and the inability to promote transmission or activation of secondary dislocation slip across a grain boundary, are proposed as the likely cause for intergranular failure. Finally, the free surface velocity profiles of each grain, specifically the decay of the oscillations after the pull-back, correlated well with the amount of damage measured within the respective grain.     

Deformation band evolution in [110] Al single crystals strained in tension

Several types of deformation bands form during uniaxial extension of Al single crystals for which the tensile axis is initially parallel to [110]. The objectives of the present work are to analyse crystal orientation evolution in the deformation bands and adjoining regions, and to integrate the experimental observations with a crystal mechanics model. The most prominent deformation bands contain secondary slip traces and exhibit crystal rotations consistent with unpredicted slip on a secondary slip system. These special bands of secondary slip (SBSS) become more closely aligned with the tensile axis as extension increases. The evolution of SBSS inclination with extension indicates that SBSS form initially as kink bands and that SBSS boundaries are immobile. SBSS grow during straining by expansion of the volume of material in which secondary slip operates. Deformed matrix (DM) bands are zones between SBSS; primary slip predominates in DM bands. Small intra-DM bands result from spatial variation of the shear amplitudes for the two primary slip systems. The evolution of intra-DM band inclination with extension indicates that intra-DM bands form initially as kink bands and that the band boundaries are mobile, at least to some extent.     

Comparison of the deformation behaviour of commercially pure titanium and Ti–5Al–2.5Sn(wt.%) at 296 and 728 K

The tension and tensile-creep deformation behaviours of a fully-α phase commercially pure (CP) Ti and a near-α Ti–5Al–2.5Sn(wt.%) alloy deformed in situ inside a scanning electron microscope were compared. Tensile tests were performed at 296 and 728?K, while tensile-creep tests were performed at 728?K. The yield stress of CP Ti decreased dramatically with increasing temperature. In contrast, temperature had much smaller effect on the yield stress of Ti–5Al–2.5Sn(wt.%). Electron backscattered diffraction was performed both before and after the deformation, and slip trace analysis was used to determine the active slip and twinning systems, as well as the associated global stress state Schmid factors. In tension tests of CP Ti, prismatic slip was the most likely slip system to be activated when the Schmid factor exceeded 0.4. Prismatic slip was observed over the largest Schmid factor range, indicating that the local stress tensor varies significantly from the global stress state of uniaxial tension. The basal slip activity in Ti–5Al–2.5Sn(wt.%) was observed in a larger faction of grains than in CP Ti. Pyramidal ?c?+?a? slip was more prevalent in CP Ti. Although twinning was an active deformation mode in tension tests of the CP Ti, it was rare in Ti–5Al–2.5Sn(wt.%). During creep, dislocation slip was the primary apparent deformation mechanism in CP Ti, while evidence for dislocation slip was much less apparent in Ti–5Al–2.5Sn(wt.%), where grain boundary sliding was dominant. A robust statistical analysis was carried out to assess the significance of the comparative activity of the different slip systems under the variety of experimental conditions examined.     

Sintering behavior and PTCR properties of stoichiometric blend BaTiO3

Donor doped positive temperature coefficient of resistivity barium titanate is highly sensitive to minor changes in processing conditions, Ba/Ti ratio, and dopant concentration. This leads to a lack of reproducibility of properties and microstructure. This study was performed in an effort to obtain a more microstructurally stable PTCR material. Barium titanate ceramics were prepared by blending Ba-excess BaTiO₃ powder with Ti-excess powder, in different ratios. Such donor modified blended systems display uniform, medium grain size (4-6 μm), high-density microstructures which are more stable to changes in processing parameters. The microstructures are characterized by flat grain edges, large grain-to-grain contact area and high degree of domain coherence across grain boundaries. The PTCR effect was, however, measured to be nominal in these samples. This has been attributed to the presence of a smaller barrier potential, and such microstructural features as strong domain coherence across grain boundaries, large grain-to-grain contact area, and high density. It was found that the simple act of blending donor doped BaTiO₃ powders of different Ba/Ti ratios drastically changes both microstructure and electrical properties. Blending results in the suppression of liquid-phase induced anomalous grain growth, suppressing grain growth processes and allowing sintering processes to go to a greater degree of completion. The proposed mechanism whereby this happens is that the presence of the donor in blended systems either changes the kinetics of liquid-phase formation and/or the wettability of grains, affecting liquid-phase distribution.     

Compensation Effect for the Kinetic Properties of Triple Junctions

The compensation effect or Meyer-Neldel rule has been observed in a wide range of phenomena. It seems to be a fundamental property of the many families of activated processes following an Arrhenius dependence on temperature. The kinetic properties of grain boundaries and triple junctions depend strongly on their crystallographic parameters and obey the Arrhenius law. The data on the Meyer-Neldel rule for grain boundaries and triple junctions in Al and Zn and the values of the compensation temperature for the migration of grain boundaries and triple junctions are presented in this paper.     

Fabrication of grain orientation BaTiO3 thick film by template grain growth method

BaTiO₃ thick film with a (h00) grain orientation was fabricated by the template grain growth method. The thick film had a single phase of perovskite, with a Lotgering’s factor of as high as 86%. The ferroelectric properties of the thick film were investigated. The saturate and remnant polarizations of the grain orientated thick film were 37.3 and 14.4 μC/cm², respectively. The temperature dependence of the dielectric constant and loss tangent were also evaluated. The Curie temperature of the thick film shifted to a high temperature as compared to that of its randomly orientated counterpart. This could be attributed to the large grain size of the grain oriented thick film. The piezoelectric properties of the thick film were characterized by the relationship of the unipolar strain and applied electric field. The piezoelectric constant of the grain oriented thick film was 154 pm/V, which was higher than that of a randomly oriented film () by more than 50%.     

Grain boundary grooving in bi-crystal thin films induced by surface drift-diffusion driven by capillary forces and applied uniaxial tensile stresses

Grain boundary (GB) grooving, induced by surface drift-diffusion and driven by the combined actions of capillary forces and applied uniaxial tensile stresses, is investigated in bi-crystal thin films using self-consistent dynamical computer simulations. A physico-mathematical model, based on the irreversible thermodynamics treatment of surfaces and interfaces with singularities allowed auto-control of the otherwise free-motion of the triple junction at the intersection of the grooving surface and the GB, without having any a priori assumption on the equilibrium dihedral angles. In the present theory, the generalised driving forces for stress-induced surface drift-diffusion arise not only from the usual elastic strain energy density (ESED), but also much stronger elastic dipole tensor interactions (EDTI) between the applied stress field and the mobile atomic species situated at the surface layer and in the GB regions. Accelerated groove-deepening kinetics shows that the surface drift-diffusion enhanced by the applied uniaxial tensile stresses through EDTI is dominant over the GB flux leakage at the triple junction. At high uniaxial stress levels (≥500?MPa for a 100-nm thick copper film), a sequential time-frame for micro-crack nucleation and growth is recorded just before specimen failure took place. These non-equilibrium thermokinetics discoveries (kinetics and energetics) contradict or at least do not support the hypothesis of the steady-state diffusive GB micro-crack formation and propagation due to ‘constant’ flux drainage through GB enhanced by tensile stresses acting normal to it.     

Effect of annealing temperature on the microstructure and optical–electrical properties of Cu–Al–O thin films

We have successfully prepared Cu–Al–O thin films on silicon (100) and quartz substrates by radio frequency (RF) magnetron sputtering method. The as-deposited Cu–Al–O film is amorphous in nature and post-annealing treatment in argon ambience results in crystallization of the films and the formation of CuAlO₂. The annealing temperature plays an important role in the surface morphology, phase constitution and preferred growth orientation of CuAlO₂ phase, thus affecting the properties of the film. The film annealed at 900 °C is mainly composed of CuAlO₂ phase and shows smooth surface morphology with well-defined grain boundaries, thus exhibiting the optimum optical–electrical properties with electrical resistivity being 79.7 Ω·cm at room temperature and optical transmittance being 80% in visible region. The direct optical band gaps of the films are found in the range of 3.3–3.8 eV depending on the annealing temperature.     

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     

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.     

Grain Boundary Migration in Metals: Recent Developments

Current research on grain boundary migration in metals is reviewed. For individual grain boundaries the dependence of grain boundary migration on misorientation and impurity content are addressed. Impurity drag theory, extended to include the interaction of adsorbed impurities in the boundary, reasonably accounts quantitatively for the observed concentration dependence of grain boundary mobility. For the first time an experimental study of triple junction motion is presented. The kinetics are quantitatively discussed in terms of a triple junction mobility. Their impact on the kinetics of microstructure evolution during grain growth is outlined.     

Dislocation structures. Part II. Slip system dependence

Part I established, via extensive transmission electron microscopy investigations, that the type of dislocation structure formed in metals of medium-to-high stacking fault energy upon deformation in tension or rolling to moderate strain levels (≤0.8) depends strongly on crystallographic grain orientation. This paper analyzes the grain orientation-dependent structures in terms of the active slip systems, focusing on the crystallographic plane of extended planar boundaries (geometrically necessary boundaries). The analysis establishes slip systems as the factor controlling the dislocation structure. Five fundamental slip classes, consisting of one to three active slip systems, have been identified. Multiple activation of these slip classes is also considered. The slip classes give rise to different types of dislocation structure, of which all except one contains geometrically necessary planar boundaries aligning with unique crystallographic planes (not necessarily slip planes). A slip class leads to the same type of structure, irrespective of the macroscopic deformation mode, as also demonstrated by successful predictions for shear deformation.