Grain boundary interdiffusion in the case of concentration-dependent grain boundary diffusion coefficient

The grain boundary diffusion in a binary system which exhibits a grain boundary phase transition is considered in the framework of Fisher's model. The kinetic law of the growth of the grain boundary phase and the distribution of the diffusant near the grain boundary are calculated. The method of determining of the concentration dependence of the grain boundary diffusion coefficient from the experimentally measured penetration profiles of the diffusant along the grain boundaries is suggested. The experimental results on Zn diffusion in Fe(Si) bicrystals, Ni diffusion in Cu bicrystals and grain boundary grooving in Al in the presence of liquid In are discussed in light of the suggested model.     

Significant decrease in interfacial energy of grain boundary through serrated grain boundary transition

The mechanism of serrated grain boundary formation and its effect on liquation behaviour have been studied in a wrought nickel-based superalloy – Alloy 263. It was newly discovered that grain boundaries are considerably serrated in the absence of γ?′-phase or M₂₃C₆ at the grain boundaries. An electron energy-loss spectroscopy study suggests that serration is triggered by the discontinuous segregation of C and Cr atoms at grain boundaries for the purpose of relieving the excessive elastic strain energy. The grain boundaries serrate to have specific segments approaching one {111} low-index plane at a boundary so that the interfacial free energy of the grain boundary can be decreased, which may be responsible for the driving force of the serration. The serrated grain boundaries effectively suppress grain coarsening and are highly resistant to liquation due to their lower wettability resulting from a lower interfacial energy of the grain boundary.     

Quartic coupling and its effect on wetting behaviors in nematic liquid crystals

Based on the fact that rubbed groove patterns also affect the anchoring of liquid crystals at substrates,a quartic coupling is included in constructing the surface energy for a liquid crystal cell.The phase diagram and the wetting behaviors of the liquid crystal cell,bounded by surfactant-laden interfaces in a magnetic field perpendicular to the substrate are discussed by taking the quartic coupling into account.The nematic order increases at the surface while it decreases in the bulk as a result of the introduction of quartic substrate-liquid crystal coupling,indicating that the groove anchoring makes the liquid crystal molecules align more orderly near the substrate than away from it.This causes a different wetting behavior:complete wetting.     

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.     

Theory of grain boundary motion during high-temperature DIGM

A theory of diffusion induced grain boundary migration (DIGM) is presented for high temperatures where volume diffusion of solute atoms out of the grain boundary is important. It is shown that due to the presence of a gradient term in the expression for the free energy of solid solution, even a relatively small discontinuity in the solute distribution across the gain boundary provides enough driving force for grain boundary migration. From the expression obtained for the grain boundary velocity the coefficient for the Ni diffusion across the grain boundaries in a Cu(Ni) polycrystal has been estimated.     

Co-energy of surface and grain boundary in Ag film

A model is proposed for calculating the co-energy of surface and grain boundary (GB) by the modified analytical embedded atom method (MAEAM). As example, the energy densities E_d of the two adjacent grains are obtained when their (0 0 1) twist GB meets the free surface (h₁ k₁ 0)/(h₂ k₂ 0) of Ag film. The period along the boundary line on the surface is found and the energy density is calculated for the situations either with or without periodicity. The results show that, the energy value achieved via this model can be stable even for most grains with boundary line smaller than 100 nm. Among the grains with (h k 0) surface, (1 0 0) grains should be favored and grow fastest when they meet (1 1 0) grains.     

不同对称性下晶界结构演化及微观机理的晶体相场法研究

采用晶体相场法研究了单轴拉伸下三角相双晶变形过程及机理, 并重点分析了小角对称与非对称晶界和大角对称与非对称晶界在变形过程中的演化及微观机理, 变形过程中应力方向与初始晶界方向平行. 结果表明, 小角对称晶界由柏氏矢量夹角呈60°的两种刃型位错组成, 变形过程中不同类型的位错运动方向相反, 并各自与另一晶界上同一类型位错相互吸引以致部分位错发生湮没; 小角非对称晶界上的位错类型单一, 在应力作用下先沿水平方向攀移, 后各自分解成柏氏矢量约呈120°的两位错, 并通过位错运动和湮没最终形成理想单晶; 大角晶界在应力的作用下先保持水平状态而后锯齿化并发射位错, 伴随着位错运动和湮没, 最终大角非对称晶界发生分解, 而大角对称晶界则重新平直化, 表明大角对称晶界比大角非对称晶界更稳定, 这与实验和分子动力学模拟结果一致. 关键词： 晶体相场 双晶 晶界 对称性     

Effect of alumina addition on the microstructure and grain boundary resistance of magnesia partially-stabilized zirconia

The electrical properties of 9 mol% MgO–ZrO₂ (Mg-PSZ) with 1 mol% Al₂O₃ and the mechanisms for electrical degradation were investigated using structural, morphological, and electrochemical analyses. The addition of Al₂O₃ caused an increase in both the monoclinic and the Mg-rich phases at the grain boundaries in the Mg-PSZ. Coarse grains larger than 20 μm and an intergranular layer composed of the Mg-rich phase were identified in a specimen sintered at 1600 °C. This specimen exhibited a minimum of ionic conductivity (4.98 × 10⁻⁴ S cm⁻¹ at 700 °C) due to the grain boundary resistance (245 Ω cm²), which dominated the overall resistance. A similar trend was observed over the entire temperature range (600–1500 °C). An intergranular siliceous impurity (SiO₂) was present in conjunction with the Mg-rich phase. This impurity and the Mg-rich phase acted as a barrier layer for oxygen ion diffusion. The presence of the intergranular phases (i.e. the monoclinic and Mg-rich phases) contributed to the degradation of the ionic conductivity in Mg-PSZ with an Al₂O₃ addition.     

Wetting transition on grain boundaries in Al contacting with a Sn-rich melt

The contact angle at the intersection of a grain boundary in Al bicrystals with the solid Al/liquid Al–Sn interphase boundary has been measured for two symmetric tilt <011> {001} grain boundaries with tilt angles of 32° and 38.5°. The temperature dependencies (T) present the evidence of the grain boundary wetting phase transition at T_w. The observed hysteresis is consistent with the assumption that the wetting transition is of first order. The determined discontinuity in the temperature derivative of the grain boundary energy is–5.6 J/m²K (T w1=617°C) for the boundary with a low energy (=38.5°) and –17 J/m²K (T w2=604°C) for the grain boundary with a high energy (=32°).     

Thermodynamic behaviour of solid–liquid grain boundary grooves

ABSTRACT

Grain boundary grooves (GBGs) are local features that develop along polycrystalline solid–liquid interfaces. Interest in GBGs lies in their ability to form interface defects during crystallization that promote, in fact, dominate, morphological instability and affect microstructure formation in cast alloys. Recently, we reported on unobserved subtle aspects of the thermodynamic behaviour of GBG microstructures by combining sharp-interface field theory with diffuse-interface phase-field simulations. A surprising feature revealed about steady-state GBGs is that despite their stationarity they nonetheless support persistent capillary-mediated energy fluxes with divergences that continuously cool their interfaces and increase local curvatures. We now analyse the energetic behaviour of GBGs as ‘open’ thermodynamic systems, and report further details of their formation free energy that show how geometric constraints and capillary-mediated thermodynamic fields self-interact and influence the steady-state shapes of GBGs.     

Diffusion and segregation along grain boundary at the electrolyte-anode interface in IT-SOFC

The atomic level chemical and microstructural features of grain boundaries in gadolinium-doped ceria (GDC) electrolyte thin film supported by Ni-GDC cermet anode were characterized by high resolution transmission electron microscope (HR-TEM) and scanning TEM (STEM). It was found that metallic Ni can diffuse from the anode into the thin film electrolyte along grain boundaries. In addition, Ce and Gd can also diffuse and segregate at grain boundaries between Ni grains in the anode substrate. HR-TEM observations revealed that Ni diffusion and segregation at grain boundaries between GDC grains enhanced the inhomogeneity and led to microstructural changes at grain boundary regions, i.e. the formation of superstructure. The observations also indicated that enhanced inhomogeneity at grain boundaries might play a significant role in the conductivity of GDC electrolyte film in solid oxide fuel cells.     

Twin boundary and grain boundary effects on cyclic responses of tensile pre-deformed highly oriented nanotwinned Cu: Molecular dynamics simulation

Molecular dynamics method is performed for analyzing the relationship of the twin boundary and grain boundary on the cyclic response of nanotwinned Cu. Results show that the strength difference among the grain boundary, the twin boundary and the variation of dislocation density are nearly 2-2.5 times. We predict twin boundary is only a factor that affects the stable response, however, the dislocation form and the time to reach stability is caused by the grain boundary. Furthermore, the phenomenon of cyclic hardening is found in all the nanotwinned Cu samples.     

Effects of grinding-induced grain boundary and interfaces on electrical transportation and structure phase transition in ZnSe under high pressure

Interface and scale effects are the two most important factors which strongly affect the structure and the properties of nano-/micro-crystals under pressure.We conduct an experiment under high pressure in situ alternating current impedance to elucidate the effects of interface on the structure and electrical transport behavior of two Zn Se samples with different sizes obtained by physical grinding.The results show that(i) two different-sized Zn Se samples undergo the same phase transitions from zinc blend to cinnabar-type phase and then to rock salt phase;(ii) the structural transition pressure of the859-nm Zn Se sample is higher than that of the sample of 478 nm,which indicates the strong scale effect.The pressure induced boundary resistance change is obtained by fitting the impedance spectrum,which shows that the boundary conduction dominates the electrical transport behavior of Zn Se in the whole experimental pressure range.By comparing the impedance spectra of two different-sized Zn Se samples at high pressure,we find that the resistance of the 478-nm Zn Se sample is lower than that of the 859-nm sample,which illustrates that the sample with smaller particle size has more defects which are due to physical grinding.     

The effect of inclusion size on grain boundary wetting in Al-Sn alloys

The wetting behavior of liquid metal was studied for the Al-Sn system with particular reference to low Sn concentrations. It was shown that for Sn concentrations below 5 wt-%, liquid grain boundary films break up into separate inclusions, the wetting angle of which increases with decreasing inclusion size. Possible explanations for this phenomenon are discussed, and it is concluded that the wetting angle is not a fixed constant according solely to Young's equation, but that a correction factor is required for small inclusions.     

Effect of manganese on grain boundary segregation of sulfur in iron

The ASED-MO theory was used to study the electronic effects of S and the S-Mn couple upon the chemical embrittlement of Fe grain boundaries. The results obtained for S alone in a model of grain boundary (GB) are consistent with its observed behavior as a chemical embrittling agent. It was found that the total energy of the cluster decreases when the S atom is located at the GB. When S segregate at the Fe GB containing Mn, the embrittlement process was modified. The crystal orbital overlap population (COOP) curves gives a measure of Fe-Fe bond weakening due to the segregated atoms at the GB. Our calculations show that Mn behaves as a weak embrittler on the Fe GB. The Fe-Mn bonds were strengthened, while Fe-Fe bonds of the capped trigonal prism of the GB (CTP) were weakened. On the other hand, when S segregate at the Mn/Fe cluster, some metallic bonds were resistant to chemical embrittlement.     

Dependence of grain boundary character distribution on the initial grain size of 304 austenitic stainless steel

Abstract

In order to study the dependence of the grain boundary character distributions (GBCD) on the grain size, annealing treatment was carried out on 304 austenitic stainless steel with different initial grain sizes. The evolution of the GBCD was analysed by electron backscatter diffraction. The experimental results showed that abnormal grain growth (AGG) occurred when grain size was small. With a smaller initial grain size, the number density of abnormally large grains and the fraction of low-Σ CSL boundaries increased but the size of abnormally large grains decreased and the random boundaries presented a continuous network. With a larger initial grain size, the fraction of low-Σ CSL boundaries also increased as well as the size of abnormally large grains but the number density of abnormally large grains decreased and the connectivity of random boundary network was disrupted by low-Σ CSL boundaries, especially Σ3ⁿ (n = 1, 2, 3) boundaries. However, with a very large initial grain size, normal grain growth (NGG) occurred, which had no effect on the fraction of low-Σ CSL boundaries and the connectivity of random boundary network.     

高温应变下的晶界湮没机理的晶体相场法研究

应用晶体相场方法研究高温应变下的预熔化晶界位错湮没机理. 结果表明, 原预熔化晶界上的位错在应变作用下发生分离运动, 形成新晶界, 即亚晶界. 该过程的实质是生成了亚晶粒; 亚晶界的迁移过程的本质是亚晶粒长大、吞噬旧晶粒的过程; 亚晶界之间的湮没是亚晶粒完全吞噬旧晶粒过程的结束, 体系转变成为单个晶粒结构. 根据原子密度序参数沿x和y方向的投影值随应变量的变化特征, 可以揭示出高温应变作用下, 预熔化亚晶界相遇湮没的本质是两对极性相反的偶极子位错对发生二次湮没, 该湮没的微观过程是通过位错连续二次滑移湮没而实现的, 其湮没的速率较低温时的湮没速率要小许多.     

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.     

Stability of travelling wave solutions for coupled surface and grain boundary motion

We investigate the spectral stability of the travelling wave solution for the coupled motion of a free surface and grain boundary that arises in materials science. In this problem a grain boundary, which separates two materials that are identical except for their crystalline orientation, evolves according to mean curvature. At a triple junction, this boundary meets the free surfaces of the two crystals, which move according to surface diffusion. The model is known to possess a unique travelling wave solution. We study the linearization about the wave, which necessarily includes a free boundary at the location of the triple junction. This makes the analysis more complex than that of standard travelling waves, and we discuss how existing theory applies in this context. Furthermore, we compute numerically the associated point spectrum by restricting the problem to a finite computational domain with appropriate physical boundary conditions. Numerical results strongly suggest that the two-dimensional wave is stable with respect to both two- and three-dimensional perturbations.