Symmetries in the representation of grain boundary-plane distributions

Symmetries play a crucial role in the theoretical analysis and visualization of the five macroscopic grain boundary parameters, including the misorientation (three parameters) and the orientation of the boundary-plane (two parameters). The symmetry aspects of the misorientation spaces are very well documented and in this article all possible boundary-plane symmetries are enumerated for the 32 crystallographic point groups. It is observed that the boundary-plane spaces exhibit a wide variety of point group symmetries, which depend both on the crystallographic point group and on the corresponding misorientation (i.e. location in the fundamental zone). The list of symmetries presented here should serve as a guide for graphical representations of not only the distributions of boundary-plane orientations but also for the representation of boundary-plane related properties such as energy, mobility etc.     

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     

Anomalies, gauge field topology, and the lattice

Motivated by the connection between gauge field topology and the axial anomaly in fermion currents, I suggest that the fourth power of the naive Dirac operator can provide a natural method to define a local lattice measure of topological charge. For smooth gauge fields this reduces to the usual topological density. For typical gauge field configurations in a numerical simulation, however, quantum fluctuations dominate, and the sum of this density over the system does not generally give an integer winding. On cooling with respect to the Wilson gauge action, instanton like structures do emerge. As cooling proceeds, these objects tend shrink and finally “fall through the lattice.” Modifying the action can block the shrinking at the expense of a loss of reflection positivity. The cooling procedure is highly sensitive to the details of the initial steps, suggesting that quantum fluctuations induce a small but fundamental ambiguity in the definition of topological susceptibility.     

双轴晶体和频效应的相位匹配拓朴分析

根据非中心对称双轴晶体中两束基频光与它们产生的二次谐波的折射率曲面的关系及相位匹配条件,分析了和频效应相位匹配曲面的特点,对正常双轴晶体得出了可实现的29种相位匹配曲面拓扑图和存在条件,15种非临界相位匹配类型、存在条件和偏振关系.并用这种理论分析了LAP晶体、KB_5晶体的和频性能.     

Quark masses,the Dashen phase,and gauge field topology

The CP violating Dashen phase in QCD is predicted by chiral perturbation theory to occur when the up–down quark mass difference becomes sufficiently large at fixed down-quark mass. Before reaching this phase, all physical hadronic masses and scattering amplitudes are expected to behave smoothly with the up-quark mass, even as this mass passes through zero. In Euclidean space, the topological susceptibility of the gauge fields is positive at positive quark masses but diverges to negative infinity as the Dashen phase is approached. A zero in this susceptibility provides a tentative signal for the point where the mass of the up quark vanishes. I discuss potential ambiguities with this determination.     

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.     

The study of grain orientation distributions and grain boundary misorientation distributions in 304 and 316L stainless steels

Orientation distribution functions in two recrystallized austenitic stainless steels (AISI types 304 and 316L) with known grain boundary misorientation distributions have been studied. Previously obtained data on grain boundary spectra in these steels have been re-examined and analyzed from the point of view of texture analysis.The results obtained have shown that there is no unambiguous relatonship between grain boundary misorientation distribution and grain orientation distribution (ODF) determined by the X-ray analysis in the materials under study. This ambiguity is due to the following reason. In the grain boundary misorientation statistics only nearest-neighbor grains are taken into account, but in the orientation distribution function orientations are averaged over the entire volume of the specimen independent as to whether the grains are adjacent or not. Two main results were established for the steels under study: (i) Textures of the two steels differ, though their grain boundary misorientation distributions are similar; and (ii) misorientations of the majority of grain boundaries can be described as rotations about the axes close to 110.     

晶粒棱长、尺寸与拓扑学特征之间关系的Monte Carlo仿真研究

采用Potts模型Monte Carlo方法研究了晶粒棱长、尺寸与拓扑学特征之间的统计关系.结果表明,晶粒棱长与晶粒面数之间呈线性统计关系,并且平均N面体晶粒模型和Poisson-Voronoi组织均支持该结论.不同时刻的晶粒长大仿真数据表明,在准稳态晶粒长大阶段晶粒棱长的分布具有自相似性.个体晶粒的平均棱长随晶粒面数（或晶粒尺寸）的增加而逐渐增大,这说明一些理论模型中采用的“不同面数的晶粒平均棱长均相等”的假设具有局限性.仿真数据和纯铁实验数据均表明,晶粒尺寸与晶粒面数之间的统计关系表现为一条单调递增的凸曲线. 关键词： 晶粒棱长 晶粒尺寸 拓扑学 Monte Carlo仿真     

A method to predict the orientation relationship,interface planes and morphology between a crystalline precipitate and matrix: part II – application

A model based on near coincidence of diffraction intensity-weighted reciprocal lattice spots was used to study the orientation relationships between a precipitate and matrix in various alloys. The model was used to calculate the orientation relationship and interface orientations between phases including body-centred cubic, body-centred tetragonal, face-centred cubic and hexagonal close-packed crystals. Comparison of calculated results with those reported from various experimental observations demonstrate that in most cases the model can predict the orientation relationship between two phases with an accuracy of a few degrees or better. Calculation of the interface orientation was found to be very sensitive to the exact orientation relationship and therefore, in some cases, showed significant deviation from experimental observations.     

类石墨烯复杂晶胞光子晶体中的确定性界面态

拓扑绝缘体是当前凝聚态物理领域研究的热点问题.利用石墨烯材料的特殊能带特性来实现拓扑输运特性在设计下一代电子和能谷电子器件方面具有较广泛的应用前景.基于光子与电子的类比,利用光子拓扑材料实现了确定性界面态;构建了具有C_(6v)。对称性的类似石墨烯结构的的光子晶体复杂晶格;通过多种方式降低晶格对称性来获得具有C_(3v),C_3,C_(2v)和C_2对称的晶体,从而打破能谷简并实现全光子带隙结构;将体拓扑性质不同的两种光子晶体摆放在一起,在此具有反转体能带性质的界面上,实现了具有单向传输特性的拓扑确定性界面态的传输.利用光子晶体结构的容易加工性,可以简便地调控拓扑界面态控制光的传播,可为未来光拓扑绝缘体的研究提供良好的平台.     

The Elimination of Grains and Grain Boundaries in Grain Growth

The topological changes that occur during coarsening of 2D and 3Dcellular structures, such as polycrystals, areinvestigated. Particular attention is given to the elimination ofgrain boundaries and grains with more than the minimum number oftopological elements. A thermodynamic criterion is introduced tofind out which topological transformations are favoured, based on theevaluation of the Gibbs free energy of the initial and finalconfigurations. In general, elimination of grains is possible only ifthe number of their neighbours is below a critical value, which maybe affected by geometry.     

纯物质晶界结构及运动的晶体相场法模拟

采用晶体相场模型,分别模拟了纯物质小角度晶界和大角度晶界结构及变形过程中的晶粒转动及晶界迁移.结果表明,小角度晶界迁移的主要机理是构成晶界的位错的滑移和攀移,而大角度晶界的迁移主要依靠晶界两侧原子的跳动及晶界位错等缺陷的运动. 关键词： The phase field crystal model was used to simulate the structure of the small angle and the large angle grain boundary (GB) the grain rotation and the GB migration during deformation. Simulated results show that the dislocation glide and climb are the ma     

The ground state for soft disks

We consider some two-dimensional models of point particles interacting through short-range two-body potentials and prove that their zero temperature, zero pressure states are crystalline.Research supported in part by NSF grant No. 78-01520-A01.     

PV-reduction of sunset topology with auxiliary vector

The Passarino–Veltman (PV) reduction method has proven to be very useful for the computation of general one-loop integrals. However, not much progress has been made when it is applied to higher loops. Recently, we have improved the PV-reduction method by introducing an auxiliary vector. In this paper, we apply our new method to the simplest two-loop integrals, i.e., the sunset topology. We show how to use differential operators to establish algebraic recursion relations for reduction coefficients. Our algorithm can be easily applied to the reduction of integrals with arbitrary high-rank tensor structures. We demonstrate the efficiency of our algorithm by computing the reduction with the total tensor rank up to four.     

Deformation study of bicrystalline and nano-polycrystalline structures using phase field crystal method

Deformation behaviors of bicrystalline and nano-polycrystalline structures of various tilt angles and inclination angles in two dimensions are investigated in detail using a two-mode phase field crystal model.The interaction between grain boundary(GB)and dislocation is also examined in bicrystals and nano-polycrystals that both contain asymmetric and symmetric tilt GBs,with energy analysis being carried out to analyze these processes.During deformation simulations,we assume the volume of each simulation cell at every time step is coincident with that of the initial state just before deformation.Our simulation results show that the behaviors of symmetric and asymmetric GBs in bicrystals and nano-polycrystals differ from each other depending on tilt angle and inclination angle.A new dislocation emission mechanism of interest is observed in bicrystals which contain low angle symmetric tilt GBs.Low angle GB has a higher mobility relative to high angle GB in both bicrystalline and nano-polycrystalline structures,as does asymmetric GB to symmetric GB.The generation,motion,pileup and annihilation of dislocations,grain rotation and grain coalescence are observed,which is consistent with the simulation results obtained by molecular dynamics.These simulation results can provide strong guidelines for experimentation.     

A method to predict the orientation relationship,interface planes and morphology between a crystalline precipitate and matrix. Part I. Approach

A model based on the near-coincidence of diffraction intensity weighted reciprocal-lattice spots is proposed to determine preferred orientation relationships between two crystalline phases. The preferred orientation is found by minimizing the three-dimensional lattice mismatch, i.e. by maximizing the total overlapping intensity, between the diffraction spots of two crystals. The procedure is biased towards matching reciprocal lattice sites with high structure-factor values, which is physically equivalent to matching planes of high atomic density. In contrast to previous reciprocal-lattice models, including the diffraction intensity in the present method makes it sensitive to the types of atoms in (chemistry of) crystals. The preferred orientation relationship is then used to identify the orientations of low-energy interfaces using a Δ g approach. A Voronoi (or Wigner–Seitz) construction based on the Δ g values is further used to qualitatively estimate the equilibrium shape of the precipitate in the matrix. The model was tested by performing calculations on hypothetical Au–Cu crystals to investigate the effects of chemistry and fcc truncated-octahedral precipitates in fcc matrices in Al–Ag, Al–Xe and Al–Pb alloys. The present model has the ability to sample the entire orientation space and rationalize and compare alternate orientation relationships in a reasonable timeframe, thereby providing insight into the formation of precipitate orientation relationships and shapes.     

Symmetry and Topology of the Topological Counterparts in Non-Hermitian Systems

The symmetries and topological properties of the topological counterparts in 1D non-Hermitian systems are investigated. It is found that, after applying the non-unitary similarity transformation, the non-unitary topological counterpart in real space exhibits completely different global symmetries except for the sublattice symmetry and reveals many brand new local symmetries. Due to the abundant symmetries of non-unitary topological counterparts, it is also found that the unique overlapping projections about the unit sphere vector representing the eigenstates appear in the nontrivial regions, and the triviality of the point-gap topology of non-unitary topological counterpart completely eliminate the intrinsic skin effect in non-Hermitian systems. It is also shown that the unitary topological counterpart never arises any changes for the original symmetries and topological structures even in real space. Unitary topological counterparts are further summarized about the two-band Bloch Hamiltonian, which can expand the definition of non-Bloch winding number. Furthermore, it is demonstrated theoretically that the Bloch Hamiltonian would still hold time-reversal symmetry, abnormal particle-hole symmetry, and sublattice symmetry even suffering from the non-unitary transformation. This work provides a new way to understand the roles of symmetry and topology in non-Hermitian systems from the perspective of topological counterparts.     

Optimization-based topology identification of complex networks

In many cases, the topological structures of a complex network are unknown or uncertain, and it is of significance to identify the exact topological structure. An optimization-based method of identifying the topological structure of a complex network is proposed in this paper. Identification of the exact network topological structure is converted into a minimal optimization problem by using the estimated network. Then, an improved quantum-behaved particle swarm optimization algorithm is used to solve the optimization problem. Compared with the previous adaptive synchronization-based method, the proposed method is simple and effective and is particularly valid to identify the topological structure of synchronization complex networks. In some cases where the states of a complex network are only partially observable, the exact topological structure of a network can also be identified by using the proposed method. Finally, numerical simulations are provided to show the effectiveness of the proposed method.     

Strain mapping in nanocrystalline grains simulated by phase field crystal model

In recent years, the phase field crystal (PFC) model has been confirmed as a good candidate to describe grain boundary (GB) structures and their nearby atomic arrangement. To further understand the mechanical behaviours of nanocrystalline materials, strain fields near GBs need to be quantitatively characterized. Using the strain mapping technique of geometric phase approach (GPA), we have conducted strain mapping across the GBs in nanocrystalline grains simulated by the PFC model. The results demonstrate that the application of GPA in strain mapping of low and high angles GBs as well as polycrystalline grains simulated by the PFC model is very successful. The results also show that the strain field around the dislocation in a very low angle GB is quantitatively consistent with the anisotropic elastic theory of dislocations. Moreover, the difference between low angle GBs and high angle GBs is revealed by the strain analysis in terms of the strain contour shape and the structural GB width.