镁单晶变形行为的原子模拟

应用分子动力学方法模拟镁单晶在单向拉伸作用下的力学性能和微观结构演化过程.不同应变和不同温度下的模拟结果中都观测到{1011},{1012}型李晶.表明这两种孪晶是镁单晶拉伸变形的主要机制.其中{1012}型挛晶的产生伴随新晶粒生成,并且随应变增加孪晶的数量增加.此外,随着温度的增加,原子热激活效应显著.镁单晶的最大弹性形变减小,最大应力值亦变小.     

The role of heterogeneous deformation on damage nucleation at grain boundaries in single phase metals

The mechanical response of engineering materials evaluated through continuum fracture mechanics typically assumes that a crack or void initially exists, but it does not provide information about the nucleation of such flaws in an otherwise flawless microstructure. How such flaws originate, particularly at grain (or phase) boundaries is less clear. Experimentally, “good” vs. “bad” grain boundaries are often invoked as the reasons for critical damage nucleation, but without any quantification. The state of knowledge about deformation at or near grain boundaries, including slip transfer and heterogeneous deformation, is reviewed to show that little work has been done to examine how slip interactions can lead to damage nucleation. A fracture initiation parameter developed recently for a low ductility model material with limited slip systems provides a new definition of grain boundary character based upon operating slip and twin systems (rather than an interfacial energy based definition). This provides a way to predict damage nucleation density on a physical and local (rather than a statistical) basis. The parameter assesses the way that highly activated twin systems are aligned with principal stresses and slip system Burgers vectors. A crystal plasticity-finite element method (CP-FEM) based model of an extensively characterized microstructural region has been used to determine if the stress–strain history provides any additional insights about the relationship between shear and damage nucleation. This analysis shows that a combination of a CP-FEM model augmented with the fracture initiation parameter shows promise for becoming a predictive tool for identifying damage-prone boundaries.     

Detwinning of High-Purity Zirconium: <Emphasis Type="Italic">In-Situ</Emphasis> Neutron Diffraction Experiments

Twinning is an important deformation mode in hexagonal metals to accommodate deformation along the c-axis. It differs from slip in that it accommodates shear by means of crystallographic reorientation of domains within the grain. Such reorientation has been shown to be reversible (detwinning) in magnesium alloy aggregates. In this paper we perform in-situ neutron diffraction reversal experiments on high-purity Zr at room temperature and liquid nitrogen temperature, and follow the evolution of twin fraction. The experiments were motivated by previous studies done on clock-rolled Zr, subjected to deformation history changes (direction and temperature), in the quasi-static regime, for temperatures ranging from 76 K to 450 K. We demonstrate here for the first time that detwinning of { 10[`1] 2 } á 10[`1][`1] ñ\left\{ {10\overline 1 2} \right\}\left\langle {10\overline 1 \overline 1 } \right\rangle tensile twins is favored over the activation of a different twin variant in grains of high-purity polycrystalline Zr. A visco-plastic self-consistent (VPSC) model developed previously, which includes combined slip and twin deformation, was used here to simulate the reversal behavior of the material and to interpret the experimental results in terms of slip and twinning activities.     

Plastic flow stability of nanotwinned Cu foils

The plastic flow stability of nanotwinned Cu foils was investigated via room temperature rolling. Nanotwinned Cu, with an average twin thickness of 5 nm, exhibited stable plastic flow without shear localization or fracture, even at thickness reduction of over 50%. The retention of {1 1 1} fiber texture after rolling indicates insignificant out-of-plane rotation of the columnar grains and is interpreted in terms of a symmetric slip model. No significant change in the average twin lamellae thickness was seen even at thickness reduction of over 50%, suggesting that some twin boundaries were annihilated during deformation. The annihilation of very thin twins is a consequence of migration of twin boundaries due to the glide of twinning dislocations (disconnections) in the twin plane. The work hardening after rolling is correlated with the dislocation storage at twin boundaries.     

LATTICE DEFORMATION AND PHASE TRANSFORMATION FROM NANO-SCALE ANATASE TO NANO-SCALE RUTILE TiO_2 PREPARED BY A SOL-GEL TECHNIQUE

1. Introduction Titania TiO2 is a polymorphic oxide, inclusive of two common polymorphs: anatase (space group I41/amd, a0=0.37852 nm, c0=0.95139 nm) and rutile (space group P42/mnm, a0=0.45933 nm, c0=0.29592 nm) , both with octahedrally coordinated tetragonal structures. Anatase is a metastable structure and readily transforms to the stable morphic rutile upon heating (Gribb & Banfield, 1997). Because of their wide application in ceramics, catalysis, electronics, sensors and electrodes, they…     

磁控溅射Ag膜磨斑微结构与耐磨机理研究

在铜基底上制备了磁控溅射银膜,采用激光共聚焦显微镜(LSCM)、透射电镜(TEM)、扫描电子显微镜(SEM)及电子背散射衍射(EBSD)等分析技术对载流摩擦试验后的磨斑微结构进行了分析. 结果表明:磨斑表面较平滑,可见犁沟、微坑及塑性流动等形貌,磨斑边缘存在堆积和剥落. 磨斑表面颗粒形态为短棒状和球状,颗粒尺寸为20~150 nm. 磨斑微结构中存在(012)和有利的(111)择优取向,晶粒平均粒度为582 nm,多数晶粒极细小,起到细晶强化作用. 在磨斑微结构中发现大量孪晶,(111)取向孪晶占比达到93.5%,这种高密度孪晶夹杂非孪晶的微结构,有利于材料内部的滑移和提高耐磨性. 在孪晶界发现存在大量{111}晶面族层错结构,有利于材料晶粒间滑移并提升宏观摩擦性能.      

Prediction of diffusion assisted hydrogen embrittlement failure in high strength martensitic steels

A stress assisted hydrogen diffusion transport model, a dislocation-density-based multiple-slip crystalline plasticity formulation, and an overlapping fracture method were used to investigate hydrogen diffusion and embrittlement in lath martensitic steels with distributions of M₂₃C₆ carbide precipitates. The formulation accounts for variant morphologies based on orientation relationships (ORs) that are uniquely inherent to lath martensitic microstructures. The interrelated effects of martensitic block and packet boundaries and carbide precipitates on hydrogen diffusion, hydrogen assisted crack nucleation and growth, are analyzed to characterize the competition between cleavage fracture and hydrogen diffusion assisted fracture along preferential microstructural fracture planes. Stresses along the three cleavage planes and the six hydrogen embrittlement fracture planes are monitored, such that crack nucleation and growth can nucleate along energetically favorable planes. High pressure gradients result in the accumulation of hydrogen, which embrittles martensite, and results in crack nucleation and growth along {110} planes. Cleavage fracture occurs along {100} planes when there is no significant hydrogen diffusion. The predictions indicate that hydrogen diffusion can suppress the emission and accumulation of dislocation density, and lead to fracture with low plastic strains.     

Dislocation pile-ups in bicrystals within continuum dislocation theory

Within continuum dislocation theory the plastic deformation of bicrystals under a mixed deformation of plane constrained uniaxial extension and shear is investigated with regard to the nucleation of dislocations and the dislocation pile-up near the phase boundaries of a model bicrystal with one active slip system within each single crystal. For plane uniaxial extension, we present a closed-form analytical solution for the evolution of the plastic distortion and of the dislocation network in the case of symmetric slip planes (i.e. for twins), which exhibits an energetic as well as a dissipative threshold for the dislocation nucleation. The general solution for non-symmetric slip systems is obtained numerically. For a combined deformation of extension and shear, we analyze the possibility of linearly superposing results obtained for both loading cases independently. All solutions presented in this paper also display the Bauschinger effect of translational work hardening and a size effect typical to problems of crystal plasticity.     

Multiscale modelling of the induced plastic anisotropy in bcc metals

This paper presents a new framework to predict the qualitative and quantitative variation in local plastic anisotropy due to crystallographic texture in body-centered cubic polycrystals. A multiscale model was developed to examine the contribution of mesoscopic and local microscopic behaviour to the macroscopic constitutive response of bcc metals during deformation. The model integrated a dislocation-based hardening scheme and a Taylor-based crystal plasticity formulation into the subroutine of an explicit dynamic FEM code (LS-DYNA). Numerical analyses using this model were able to predict not only correct grain rotation during deformation, but variations in plastic anisotropy due to initial crystallographic orientation. Optimal results were obtained when {1 1 0}〈1 1 1〉, {1 1 2}〈1 1 1〉, and {1 2 3}〈1 1 1〉 slip systems were considered to be potentially active. The predicted material heterogeneity can be utilised for research involving any texture-dependent work hardening behaviour, such as surface roughening.     

Phase-field simulation of the coupled evolutions of grain and twin boundaries in nanotwinned polycrystals

Nanotwinned polycrystals exhibit an excellent strength-ductility combination due to nanoscale twins and grains. However, nanotwin-assisted grain coarsening under mechanical loading reported in recent experiments may result in strength drop based on the Hall-Petch law. In this paper, a phase-field model is developed to investigate the effect of coupled evolutions of twin and grain boundaries on nanotwin-assisted grain growth. The simulation result demonstrates that there are three pathways for coupled motions of twin and grain boundaries in a bicrystal under the applied loading, dependent on the amplitude of applied loading and misorientation of the bicrystal. It reveals that a large misorientation angle and a large applied stress promote the twinning-driven grain boundary migration. The resultant twin-assisted grain coarsening is confirmed in the simulations for the microstructural evolutions in twinned and un-twinned polycrystals under a high applied stress.     

Quantitative Study of Residual Strain and Geometrically Necessary Dislocation Density Using HR-EBSD Method

Background

Optical metrology is widely used to measure materials’ deformation and mechanical properties but current fundamental research requires more precise measurement of microstructure and deformation in internal materials. Electron backscattered diffraction (EBSD) technique measures crystal orientation in individual grain and high resolution EBSD (HR-EBSD) method provides information about residual strain and GND density.

Objective

Deformation of two stainless steels Nitronic 60 and Tristelle 5183 with different proportions of ferrite and carbides are characterised.

Methods

Push-release bend testing was used to provide progressive increasing bending stress in two iron-based material samples. HR-EBSD and high resolution digital image correlation (HR-DIC) methods characterised residual strain, GND density and plastic strain distributions in each sample.

Results

Nitronic 60 and Tristelle 5183 were deformed and obtained 3.8% and 0.9% plastic strain ?xx. High GND densities distributed neighbouring grain boundaries in Nitronic 60 while high GND densities distributed around carbides, especially intragranular carbides in Tristelle 5183.

Conclusions

HR-EBSD and HR-DIC quantitative characterised deformation in two iron-based alloys, grain/twin boundaries and carbides resulted in GND density increase, promoted work hardening and accumulated high residual elastic strain. Heterogeneous grain/carbide size distribution leaded to stress concentration and cause carbide decohesion and brittle fracture of sample.

     

A dislocation-based constitutive law for pure Zr including temperature effects

In this work, a single crystal constitutive law for multiple slip and twinning modes in single phase hcp materials is developed. For each slip mode, a dislocation population is evolved explicitly as a function of temperature and strain rate through thermally-activated recovery and debris formation and the associated hardening includes stage IV. A stress-based hardening law for twin activation accounts for temperature effects through its interaction with slip dislocations. For model validation against macroscopic measurement, this single crystal law is implemented into a visco-plastic-self-consistent (VPSC) polycrystal model which accounts for texture evolution and contains a subgrain micromechanical model for twin reorientation and morphology. Slip and twinning dislocations interact with the twin boundaries through a directional Hall–Petch mechanism. The model is adjusted to predict the plastic anisotropy of clock-rolled pure Zr for three different deformation paths and at four temperatures ranging from 76 K to 450 K (at a quasi-static rate of 10⁻³ 1/s). The model captures the transition from slip-dominated to twinning-dominated deformation as temperature decreases, and identifies microstructural mechanisms, such as twin nucleation and twin–slip interactions, where future characterization is needed.     

Hardening evolution of AZ31B Mg sheet

The monotonic and cyclic mechanical behavior of O-temper AZ31B Mg sheet was measured in large-strain tension/compression and simple shear. Metallography, acoustic emission (AE), and texture measurements revealed twinning during in-plane compression and untwinning upon subsequent tension, producing asymmetric yield and hardening evolution. A working model of deformation mechanisms consistent with the results and with the literature was constructed on the basis of predominantly basal slip for initial tension, twinning for initial compression, and untwinning for tension following compression. The activation stress for twinning is larger than that for untwinning, presumably because of the need for nucleation. Increased accumulated hardening increases the twin nucleation stress, but has little effect on the untwinning stress. Multiple-cycle deformation tends to saturate, with larger strain cycles saturating more slowly. A novel analysis based on saturated cycling was used to estimate the relative magnitude of hardening effects related to twinning. For a 4% strain range, the obstacle strength of twins to slip is 3 MPa, approximately 1/3 the magnitude of textural hardening caused by twin formation (10 MPa). The difference in activation stress of twinning versus untwinning (11 MPa) is of the same magnitude as textural hardening.     

Effects of lattice misorientations on strain heterogeneities in FCC polycrystals

It is well documented that the highly heterogeneous deformation behaviour and lattice rotation typically observed within grains in a polycrystal are attributed to microstructural features such as grain structure, topology, size, etc. In this work, the effects of low- and high-angle grain boundaries on the mechanical behaviour of FCC polycrystals are investigated using a micro-mechanical model based on crystal plasticity theory. The constitutive framework relies on dislocation mechanics concepts to describe the plastic deformation behaviour of FCC metallic crystals and is validated by comparing the measured and predicted local and macroscopic deformation behaviour in a thin Al-0.5% Mg polycrystal tensile specimen containing a relatively small number of surface grains. Comparisons at the microscopic (e.g. local slip distribution) and macroscopic (e.g. average stress-strain response) levels elucidate the role of low-angle grain boundaries, which are found to have a profound effect on both the local and average deformation behaviour of FCC polycrystals with a small number of grains. However, this effect diminishes when the number of grains increases and becomes negligible in bulk polycrystals. In light of the widely accepted view that high-angle grain boundaries strongly influence the mechanical behaviour of very fine-grained metals, this work has shown that low-angle grain boundaries can also play an equally important role in the deformation behaviour of polycrystals with a relatively small number of grains.     

Nucleation and Growth Behavior of Twin Region Around Yield Point of Polycrystalline Pure Ti

The aim of the present study is to investigate the nucleation and growth behavior of twin region around yield point of polycrystalline pure Ti under deformation. Firstly, we prepare commercial polycrystalline pure Ti plate, and investigate the microstructure and pole figures using an Electron Backscatter Diffraction Patterns device. Secondly, tensile specimens are cut out from 0°, 30°, 45° and 90° relative to plate rolling direction. Then, we measure the macroscopic stress–strain curve, local strain distribution and nucleation and growth of twin region arising in specimens under uniaxial tensile loading. Results show the anisotropic characteristics in those behaviors. Those could be related to c axis in hcp lattice. However, detailed anisotropic mechanism may have something to do with several interactions between slips and twins arising in its body. It is also understood that the avalanche behavior of twin region nucleation occurs as a result of larger twin region formation, with inhomogeneous small twin region nucleation in transient process. Finally, we could suppose the bridge mechanism of deformation behaviors from macroscale to microscale for polycrystalline pure Ti under deformation.     

In situ neutron diffraction investigation of deformation twinning and pseudoelastic-like behaviour of extruded AZ31 magnesium alloy

In situ neutron diffraction has been used to investigate the deformation twinning and untwinning during cyclic uniaxial straining of hydrostatically extruded AZ31 magnesium alloy. The development of the internal stresses and microstructure in the polycrystalline alloy when twinning takes place is explained on the basis of the two pairs of parent {10.0}_||, {11.0}_|| and twin {00.2}_||, {10.3}_|| grain families. The experimentally observed pseudoelastic-like behaviour in stress–strain cycles is interpreted as being due to the activation of reversal twinning processes during loading–unloading cycles. It is proposed that the driving force for the observed untwinning is the existence of high tensile stresses in favourably oriented grains which result from significant twinning activity prior to unloading from the peak stress.     

Dislocation nucleation in Σ3 asymmetric tilt grain boundaries

Atomistic simulations were used to investigate dislocation nucleation from Σ3 asymmetric (inclined) tilt grain boundaries under uniaxial tension applied perpendicular to the boundary. Molecular dynamics was employed based on embedded atom method potentials for Cu and Al at 10 K and 300 K. Results include the grain boundary structure and energy, along with mechanical properties and mechanisms associated with dislocation nucleation from these Σ3 boundaries. The stress and work required for dislocation nucleation were calculated along with elastic stiffness of the bicrystal configurations, exploring the change in response as a function of inclination angle. Analyses of dislocation nucleation mechanisms for asymmetric Σ3 boundaries in Cu show that dislocation nucleation is preceded by dislocation dissociation from the boundary. Then, dislocations preferentially nucleate in only one crystal on the maximum Schmid factor slip plane(s) for that crystal. However, this crystal is not simply predicted based on either the Schmid or non-Schmid factors. The synthesis of these results provides a better understanding of the dislocation nucleation process in these faceted, dissociated grain boundaries.