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.

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.

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.

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.

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.

Effects of Grain Boundary Characteristics on Its Capability to Trap Point Defects in Tungsten

Acoustic one-way manipulations have recently attracted significant attention due to the deep implications in many diverse fields such as biomedical imaging and treatment.However,the previous mechanisms of asymmetric manipulation of airborne sound need to use elaborate heavyweight structures and only work in certain frequency ranges.We propose a mechanism for designing an ultra-lightweight and optically transparent structure with asymmetric transmission property for normally incident plane waves.Instead of fabricating solids into complicated artificial structures with limited bandwidth and heavy weight,we simply use xenon to fill a spatial region of asymmetric shape which allows the incident plane wave to pass along one direction while reflecting the reversed wave regardless of frequency.We demonstrate both analytically and numerically its effectiveness of producing highly-asymmetric transmission within an ultra-broad band.Our design offers new possibility for the design of one-way devices and may have far-reaching impact on various scenarios such as noise control.

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.

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。

温度梯度下Zr晶界迁移的分子动力学研究

定向退火技术广泛应用于提升高温合金综合性能,其构建温度梯度环境驱动晶界定向迁移,获得性能优异的柱状晶组织。然而,不同晶界的迁移能力差异较大,对柱状晶组织的形成造成阻碍。为了更好的调控定向退火工艺,本研究采用分子动力学方法对α-Zr中多个晶界在温度梯度下的迁移行为进行研究,归纳不同晶界在迁移过程中能量变化特征与迁移行为之间的规律,阐明超额势能与预熔温度等因素影响晶界迁移的机理。研究发现,原子势能越高则迁移激活焓越低,预熔温度越低则驱动力越大,晶界越容易发生迁移。这一发现可为解释温度梯度环境下晶粒的异常长大与晶界的停止迁移提供理论依据,为更好调控此类合金微观组织、获得均匀柱状晶提供理论参考。

CuΣ15晶界结构低能化转变的微观机制研究

采用分子动力学模拟方法对CuΣ15晶界的结构转变过程进行了系统研究,发现在单轴拉伸作用下CuΣ15[112](512)晶界会向Σ11[112](131)晶界发生低能化结构转变。位错演化和原子运动轨迹分析表明,该结构转变过程主要在两种肖克莱不全位错b_(1)=1/6[211]和b_(3)=1/6[121]的共同作用下完成。首先b_(1)位错从与Σ15晶界六边形结构单元的5和6号原子处形核并发射,此后其在{111}面上滑移导致内禀型堆垛层错的形成;b_(3)位错随后在与b_(1)同样位置形核并发射,引起{111}面上原子二次重排,从而导致堆垛层错消失。在上述位错作用下,CuΣ15晶界中原本组成六边形结构单元的5和6号原子脱离晶界区域,沿{111}面进入晶粒内而变为体相原子,剩余4个原子则重新排列形成四边形结构单元;CuΣ15晶界由此逐步完成向Σ11晶界的结构低能化转变。

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.

镁合金原子尺度计算与模拟研究进展

随着计算机技术的飞速发展,第一性原理计算与分子动力学模拟的方法在材料设计与机理研究中起到至关重要的作用。本文总结了第一性原理计算在镁合金广义层错能、晶格常数、弹性常数、裂纹形成能等方面的应用,综述了分子动力学模拟在镁合金孪晶界演变与迁移、孪晶界与位错及晶界的交互作用、元素偏析对界面的影响、析出相与孪晶界的交互行为等方面的应用。并对第一性原理计算及分子动力学模拟在镁合金研究中的应用现状与目前仍存在的局限性进行了论述,同时展望了镁合金原子尺度计算与模拟研究的发展前景。