Effect of grain boundary energy anisotropy on grain growth in ZK60 alloy using a 3D phase-field modeling

A three-dimensional(3D)multiple phase field model,which takes into account the grain boundary(GB)energy anisotropy caused by texture,is established based on real grain orientations and Read-Shockley model.The model is applied to the grain growth process of polycrystalline Mg(ZK60)alloy to investigate the evolution characteristics in different systems with varying proportions of low-angle grain boundary(LAGB)caused by different texture levels.It is found that the GB energy anisotropy can cause the grain growth kinetics to change,namely,higher texture levels(also means higher LAGB proportion)result in lower kinetics,and vice versa.The simulation results also show that the topological characteristics,such as LAGB proportion and distribution of grain size,undergo different evolution characteristics in different systems,and a more serious grain size fluctuation can be caused by a higher texture level.The mechanism is mainly the slower evolution of textured grains in their accumulation area and the faster coarsening rate of non-textured grains.Therefore,weakening the texture level is an effective way for implementing a desired homogenized microstructure in ZK60 Mg alloy.The rules revealed by the simulation results should be of great significance for revealing how the GB anisotropy affects the evolution of polycrystalline during the grain growth after recrystallization and offer the ideas for processing the alloy and optimizing the microstructure.

Structural transformation and energy analysis for pile-up dislocations at triple junction of grain boundary

An energy model for the structure transformation of pile-ups of grain boundary dislocations(GBD)at the triple-junction of the grain boundary of ultrafine-grain materials was proposed.The energy of the pile-up of the GBD in the system was calculated by the energy model,the critical geometric and mechanical conditions for the structure transformation of head dislocation of the pile-up were analyzed,and the influence of the number density of the dislocations and the angle between Burgers vectors of two decomposed dislocations on the transformation mode of head dislocation was discussed.The results show when the GBD is accumulated at triple junction,the head dislocation of the GBD is decomposed into two Burgers vectors of these dislocations unless the angle between the two vectors is less than 90°,and the increase of applied external stress can reduce the energy barrier of the dislocation decomposition.The mechanism that the ultrafine-grained metal material has both high strength and plasticity owing to the structure transformation of the pile-up of the GBD at the triple junction of the grain boundary is revealed.

Role of Ordering Energy in Formation of Grain Structure and Special Boundaries Spectrum in Ordered Alloys with L12 Superstructure

It was revealed that an average energy of special boundaries is proportional to APB energy in the alloys with the L12 superstructure. This fact proves the appearance of the GAPBs in the planes of location of special boundaries in coincidence sites of ordered alloys. It was determined that the more energy of special boundaries in ordered alloys, the more energy of complex stacking fault. There is a correlation between the distribution of special boundaries as a function its relative energy and ordering energy: the more ordering energy, the more degree of washed away of distribution. The correlation between average relative energy of special boundaries and ordering energy was detected: the more ordering energy, the more average energy of special boundaries. The reverse dependence between ordering energy and average number of special boundaries in grains limited by boundaries of general type was discovered.

Energy of Grain Boundaries of Different Type in fcc Solid Solutions,Ordered Alloys and Intermetallics with L1_2 Superstructure

The study of the triple junctions of the grain boundaries in some fee solid solutions, ordered alloys and intermetallics with L12 has been carried out using the optical metallography and TEM methods. Two-types of the triple junctions were found in the alloys investigated (1), consisting of the boundaries of the random (RT), and (2), consisting of the RT boundary and the special boundaries (ST). The relative values of the RT and ST boundary energy were determined on the basis of the measurements of the angles between the grain boundary planes. It has been shown that the energy of ST boundaries increases with the increase of the stacking fault (SF) energy. The energy of the RT boundaries does not depend on the SF energy.

Effect of Effective Grain Size and Grain Boundary of Large Misorientation on Upper Shelf Energy in Pipeline Steels

X65, X70, and X80 belong to high grade pipeline steels. Toughness is one of the most important properties of pipeline steels when the pipeline transports the gas or oil, and the means to control toughness is very important for exploring even higher grade pipeline steels. We established the relationship between toughness and crystallographic parameters of high grade pipeline steels by studying the crystallographic parameters of X65, X70, and X80 using EBSD and analyzing Charpy CVN of X65, X70 and X80. The results show that the effective grain size, the frequency distribution of grain boundary misorientation and the ratio of high angle grain boundary to small angle grain boundary are important parameters. The finer the effective grain size, and the higher the frequency distribution of grain boundaries （〉 50~）, the more excellent toughness of high grade pipeline steels will be.

Simulating Grain Boundary Energy Using Molecular Dynamics

Grain boundary energy is very important in determining properties of ultra fine grain and nano structure materials. Molecular dynamics were used to simulate grain boundary energy at different misorientations for Al, Cu and Ni elements. Obtained results indicated well compatibility with theoretic predictions. It was obtained that higher cohesive energy results in higher grain boundary energy and depth of CSLs. In this manner, Ni had the highest and Al had the lowest cohesive energy and grain boundary energy. Also, a linear correlation was obtained between GBE of elements, which was related to relative cohesive energy.

Energy calculation of Fe(001) twist grain boundary

With modified analytical embedded atom method(MAEAM),the energy of(001)twist grain boundary(GB)has been calculated for metal Fe.The results show that the unrelaxed energy keeps almost constant with twist angle θ except several cusps at some special Σ boundaries.The GB energies drop significantly after expansion perpendicular to the boundary.In-boundary translation results in periodic energy variation,but the energy variation is slight.

CALCULATION OF SECOND PHASE PARTICLE-GRAIN BOUNDARY INTERACTION RANGE

On the basis of the grain boundary equation by HeUman and corresponding analysis of Worner, this article deals with the interaction range between the second-phase particle （SPP） and grain boundary （GB） as viewed from the applicability of grain boundary equation. Also, a new expression describing the interaction range has been derived, which solves the problem in theory that the interaction range between SPP and GB can only be qualitatively analyzed previously. It is shown that given the interaction position between SPP and GB, the interaction range can be quantitatively determined by use of this expression.

Correspondence between low-energy twin boundary density and thermal-plastic deformation parameters in nickel-based superalloy

To deeply understand and even describe the evolutions of the low-energy twin boundary density(BLDΣ3n)in a thermal-plastic deformation process,an improved twin density model as a function of average grain size and stored energy is developed.For Nimonic 80A superalloy,the model is solved based on the EBSD statistical results of grain size and BLDΣ3n in the specimens compressed at temperatures of 1273−1423 K and strain rates of 0.001−10 s−1.The corresponding relationships of BLDΣ3n with stored energy and grain size varying with temperature and strain rate are clarified by the superimposed contour plot maps.It is summarized that BLDΣ3n increases with increasing stored energy and decreasing grain size,and higher BLDΣ3n with finer grains corresponds with lower temperatures and higher strain rates.Such relationships are described by the improved twin density model,and the prediction tolerance of the solved model is limited in 2.8%.

Barrier or easy-flow channel: The role of grain boundary acting on vortex motion in type-Ⅱ superconductors

Grain boundaries(GBs),as extremely anisotropic pinning defects,have a strong impact on vortex motion in type-Ⅱsuperconductors,and further on the macro level dominates the superconductivity for example the critical current density.Many previous studies indicated that mostly GB plays the role of a strong barrier for vortex motion,while an easy-flow channel just under some certain conditions.In order to thoroughly make clear of the questions of what is exactly the role of GB on vortex motion and how it works,in this article we developed a large scale molecular dynamic model and revealed the action of GB on vortex motion in type-Ⅱsuperconductors.The most significant finding is that the role of GB on vortex motion can be changeable from a barrier to an easy-flow channel,and which is intrinsically determined by the competition effect correlated with its action on vortex between in the GB and no-GB regions.Such the competition effect essentially depends on the attributes of both the GB(described by the GB strength and angleθ)and no-GB pining regions(by the relative disorder strengthα_(p)/α_(v)).Specifically,for a YBa_(2)Cu_(3)O_(7-x)(YBCO)sample,to obtain a clear knowledge of vortex motion in GB region,we visualized the three typical trajectories of vortices during the three vortex movement stages.Further,in order to understand how GB results in the macro current-carrying property,corresponding to the current-voltage relation of the YBCO conductor,we obtained the average velocity v_(y) of vortices varying with their driving force,which is nearly identical with the previous observations.

Computer simulation of symmetrical tilt grain boundaries in noble metals with MAEAM

This paper reports that an atomic scale study of [^-110] symmetrical tilt grain boundary （STGB） has been made with modified analytical embedded atom method （MAEAM） for 44 planes in three noble metals Au, Ag and Cu. For each metal, the energies of two crystals ideally joined together are unrealistically hlgh due to very short distance between atoms near the grain boundary （GB） plane. A relative slide between grains in the GB plane results in a significaut decrease in GB energy and a minimum value is obtained at specific translation distance. The minimum energy of Cu is much higher than that of Ag and Au, while the minimum energy of Ag is slightly higher than that of Au. For all the three metals, the three lowest energies correspond to identical （111）, （113） and （331） boundary successively for two translations considered; from minimization of GB energy, these boundaries should be preferable in [^-110] STGB for noble metals. This is consistent with the experimental results. In addition, the minimum energy increases with increasing reciprocal planar coincidence density ∑, but decreases with increasing relative interplanar distance d/a.

Interactions between vacancies and prismatic Σ3 grain boundary in α-Al2O3：First principles study

Interactions between vacancies and Σ3 prismatic screw-rotation grain boundary in α-Al2O3 are investigated by the first principles projector-augmented wave method.It turns out that the vacancy formation energy decreases with reducing the distance between vacancy and grain boundary（GB） plane and reaches the minimum on the GB plane（at the atomic layer next to the GB） for an O（Al） vacancy.The O vacancy located on the GB plane can attract other vacancies nearby to form an O–O di-vacancy while the Al vacancy cannot.Moreover,the O–O di-vacancy can further attract other O vacancies to form a zigzag O vacancy chain on the GB plane,which may have an influence on the diffusion behavior of small atoms such as H and He along the GB plane of α-Al2O3.

Spatially Resolved Analytical Electron Microscopy at Grain Boundaries of α-Al_2O_3

In this work the electronic structure and the impurity excess of the basal and rhombohedral twin grain boundaries are investigated, using electron energy loss spectroscopy (EELS) and energy dispersive X-ray spectroscopy (EDXS). The measurability of electronic structures of the twin grain boundaries are discussed by comparing theoretical density of states (DOS) from bulk material with interfacial DOS, obtained from local density functional theory (LDFT) calculations.

Effects of grain boundary on irradiation-induced zero-dimensional defects in an irradiated copper

Grain boundaries(GBs)can serve as effective sinks for radiation-induced defects,thus notably influencing the service performance of materials.However,the effect of GB structures on the zero-dimensional defects induced by irradiation has not been fully elucidated.Here,the evolution of cascade collision in the single-crystal(SC),bicrystalline(BC),and twinned crystalline(TC)copper is studied by atomic simulations during irradiation.The spatial distributions of vacancies and interstitials are closely related to the GB at a certain primary knock-on atom(PKA)energy.Compared with the TC,the BC displays a more obvious segregation of the interstitial atoms near GB,due to the characteristic of the greater interstitial binding energy.The evolution of Frenkel pairs is more sensitive to the change of the GB position in the BC.A more prominent defect annihilation rate is caused by the effect of the GB than that of the twin boundary(TB).The marked secondary emission phenomenon has been observed in the BC,which promotes the formation of an inverted pagoda-like defect distribution.There are similar sub-conical defect distributions and microstructures induced by cascade collision in the TC and the SC.It has been found that the influence range of the GB is wider in the BC.Meanwhile,the average flow stress of the irradiated copper is quantitatively calculated by establishing a physical strengthening model.The contribution of vacancy to the average flow stress in the irradiated BC and TC is obvious than that in the SC,due to the formation of many vacancies.This study provides a theoretical basis for further understanding and customization of the metal-based equipment with good radiation resistance.

First-principle investigation of bismuth segregation atΣ5 (012) grain-boundaries in nickel

As an aid in establishing an understanding on the electronic level, the influence of bismuth on the cohesion of nickelΣ5 (012) grain boundary was determined using the plane wave pseudopotential (PWPP) method with the generalized gradient approximation. Based on the Rice-Wang model, the total energy calculations show that Bi behaves as an embrittler of the Ni grain-boundary, which predicts the experimentally known behavior. The total charge density, and difference charge density of the grain boundary also demonstrats that the Bi atom forms weaker bonds with neighboring Ni atoms in the grain boundary region. Total density of states (DOS) show that there exists significant covalent bonding for the grain boundary system with Bi segregated which help to embrittle the grain boundary and the change that Ni local d-DOS is narrowed due to segregation of Bi is also beneficial for the decohesion.

DEGRADATION DUE TO ENERGY PULSE IN HIGH-ENERGY ZnO VARISTORS

The degradation phenomena due to the energy pulse in the high-energy ZnO varistors used for deexitation and overvoltage protection of hydroelectric generator are investigated. The energy pulse, obtained by releasing the energy stored in an inductor, can be equivalent to the combination of the DC field components and the energy component. The variations of the characterized voltages, nonlinear coefficients and pre-breakdown V-A characteristics, increase with the number of the applied energy pulse. The asymmetrical variations of the electric properties of the high-energy ZnO varistors after the energy pulse arise from the deformation of the double Schottky barriers due to the ion migration occuring in the depletion layer and in the grain boundary.

Scale effect and geometric shapes of grains

The role-of-mixture approach has become one of the widely spread ways to investigate the mechanical properties of nano-materials and nano-structures, and it is very important for the simulation results to exactly compute phase volume fractions. The nanocrystalline （NC） materials are treated as three-phase composites consisting of grain core phase, grain boundary （GB） phase and triple junction phase, and a two-dimensional three-phase mixture regular polygon model is established to investigate the scale effect of mechanical properties of NC materials due to the geometrical polyhedron characteristics of crystal grain. For different multi-sided geometrical shapes of grains, the corresponding regular polygon model is adopted to obtain more precise phase volume fractions and exactly predict the mechanical properties of NC materials.

W元素在新型镍基粉末高温合金中的强化作用

通过真空感应熔炼(VIM)棒料+电极感应熔炼氩气雾化(EIGA)制粉+热等静压(HIP)成形+热处理(HT)工艺制备三种W含量(质量分数4.1%、6.1%和8.1%)的新型镍基粉末高温合金实验锭坯。以此锭坯为对象,结合金属材料相图计算及材料性能模拟软件JMatPro 6.5计算,利用SEM、EBSD和XRD分析W含量对热处理态锭坯显微组织(如晶粒尺寸、退火孪晶、γ′强化相及错配度)的影响,测试分析不同温度下合金的拉伸性能,通过经验公式量化分析各强化机制对合金室温屈服强度的贡献情况。结果表明,随着W含量增加,γ基体层错能明显降低,热处理态退火孪晶界Σ3数量增多;W促使晶内一次γ′强化相由立方状加速粗化为固态枝晶状,对γ′总量和二次、三次γ′的影响不大;W进入γ基体产生晶格畸变的程度大于γ′强化相,使得γ′/γ错配度呈下降趋势;W有助于提高室温和650~800℃拉伸强度,但略微降低塑性;W主要起固溶强化、γ/γ′共格应变强化和晶界强化作用,其中固溶强化贡献相对最低,固溶强化时以强化γ基体为主,γ基体固溶强化和γ/γ′共格应变强化效果随W含量增加而减弱,W含量为6.1%时晶界强化效果最大;固溶强化、γ/γ′共格应变强化和晶界强化贡献值总和不足室温屈服强度实测值的50%,合金以γ′相沉淀强化为主,测试值和计算值较为吻合。

高性能Cu-Fe合金薄带材及其短流程制备技术

为了解决Cu-Fe合金常规制备流程中重力分层的问题,利用铸轧工艺的亚快速凝固特点抑制其液相分离,并结合Marangoni效应及热泳力的耦合作用合理调控铸轧参数,获得厚度为2.2~2.4 mm、铁磁相尺寸和分布可控的Cu-20%Fe和Cu-30%Fe带材。通过金相与EBSD分析确定铸带形成了Cu相-富Fe相-Cu相的“三明治”层状复合结构,其中Cu-20%Fe铸带中的Fe相分布更为均匀,且EBSD分析结果表明凝固层中形成了大量的低能晶界,如Σ1和Σ3等。将Cu-20%Fe合金从2.4 mm冷轧至0.4 mm,在不同温度下进行热处理后继续冷轧至0.12 mm。结果表明:450℃热处理对轧板性能更好,导电率超过50%IACS,抗拉强度超过600 MPa,均匀伸长率达到7.5%,饱和磁化强度超过4.24×10^(5)A/m。

金合金中Ce和Lu晶界偏聚的第一性原理研究

元素在晶界的偏聚通常会引起材料性能的变化。基于第一性原理研究了Ce和Lu元素在纯金晶界的偏聚行为,计算得出Ce和Lu的最小晶界偏聚能分别为-0.89和-0.28 eV,这表明Ce在晶界的偏聚倾向较大,而Lu的偏聚倾向较小;同时,在此基础上进一步研究了Ce和Lu在金合金中的原子结构和电子结构,揭示了晶界偏聚的物理成因。