In‐plane structure of ferecrystalline compounds

This work provides a review on the in‐plane structure of a recently established subgroup of misfit layer compounds, namely ferecrystals. While misfit layer compounds can be described as layered intergrowths of two distinct substructures in which only one axis of the subunits remains incommensurate, for ferecrystals both constituents retain independent in‐plane crystalline structures. This is accompanied by extensive rotational disorder, a key feature of ferecrystals. Our comparison of the in‐plane structures of misfit layer compounds and ferecrystals suggests that the weaker registration between the subunits in ferecrystals allows the synthesis of a wider variety of compounds, varying both the range of constituents, their mismatch and their thicknesses. The in‐plane structures of the individual constituents in ferecrystalline compounds exhibit interesting features such as 2D‐symmetry, size induced structural transformation, misfit parameters that depend on the component thicknesses, and pairing distortions of constituent layers.     

Natural Soft/Rigid Superlattices as Anodes for High‐Performance Lithium‐Ion Batteries

Volume expansion and poor conductivity are two major obstacles that hinder the pursuit of the lithium‐ion batteries with long cycling life and high power density. Herein, we highlight a misfit compound PbNbS₃ with a soft/rigid superlattice structure, confirmed by scanning tunneling microscopy and electrochemical characterization, as a promising anode material for high performance lithium‐ion batteries with optimized capacity, stability, and conductivity. The soft PbS sublayers primarily react with lithium, endowing capacity and preventing decomposition of the superlattice structure, while the rigid NbS₂ sublayers support the skeleton and enhance the migration of electrons and lithium ions, as a result leading to a specific capacity of 710 mAh g^?1 at 100 mA g^?1, which is 1.6 times of NbS₂ and 3.9 times of PbS. Our finding reveals the competitive strategy of soft/rigid structure in lithium‐ion batteries and broadens the horizons of single‐phase anode material design.     

外延生长薄膜中失配位错形成条件的分子动力学模拟研究

运用分子动力学方法对负失配条件下的外延铝簿膜中失配位错的形成进行了模拟研究.所采 用的原子间相互作用势为嵌入原子法(EAM)多体势.模拟结果显示：在500K下长时间静态弛豫 ，表面和内部结构完整的外延膜在9—80原子层厚度范围内(约为其热力学临界厚度的3—40 倍)均不形成失配位错，而在薄膜表面预置一个单原子层厚、三个原子直径大小的凸台或凹 坑时，失配位错则能够在15个原子层厚的外延膜上迅速形成：在动态沉积生长条件下，表面 自然形成凹凸，初始厚度为9个原子层厚的外延膜在沉积生长中迅速形成失配位错.在三种条 件下，所形成的位错均为伯格斯矢量与失配方向平行的全刃位错.分析发现：在压应力作用 下，表面微凸台诱发了其侧薄膜内部原子的挤出，造成位错形核；而表面微凹坑则直接因压 应力作用形成了一个表面半位错环核. 关键词： 外延薄膜 失配位错 分子动力学 铝     

Stable Al-Cu-Co decagonal quasicrystals

Stable Al₆₅Cu₂₀Co₁₅ and Al₆₅Cu₁₅Co₂₀ decagonal quasicrystals, sometimes using a few percent of Si to replace Al, can be grown directly from the melt as single grain decaprisms of up to 1 cm in length. Some salient features of their solidification processes, growth morphologies, surface structures, high resolution electron microscopic images, two dimensional quasicrystalline structure, relationship to one-dimensional quasicrystals, crystalline approximants, and dislocations are presented.     

The gauge theory of dislocations: Static solutions of screw and edge dislocations

We investigate the T(3)-gauge theory of static dislocations in continuous solids. We use the most general linear constitutive relations in terms of the elastic distortion tensor and dislocation density tensor for the force and pseudomoment stresses of an isotropic solid. The constitutive relations contain six material parameters. In this theory, both the force and pseudomoment stresses are asymmetric. The theory possesses four characteristic lengths ?₁, ?₂, ?₃ and ?₄, which are given explicitly. We first derive the three-dimensional Green tensor of the master equation for the force stresses in the translational gauge theory of dislocations. We then investigate the situation of generalized plane strain (anti-plane strain and plane strain). Using the stress function method, we find modified stress functions for screw and edge dislocations. The solution of the screw dislocation is given in terms of one independent length ?₁ = ?₄. For the problem of an edge dislocation, only two characteristic lengths ?₂ and ?₃ arise with one of them being the same ?₂ = ?₁ as for the screw dislocation. Thus, this theory possesses only two independent lengths for generalized plane strain. If the two lengths ?₂ and ?₃ of an edge dislocation are equal, we obtain an edge dislocation, which is the gauge theoretical version of a modified Volterra edge dislocation. In the case of symmetric stresses, we recover well-known results obtained earlier.     

Monazite (monoclinic LaPO4) slip systems at room temperature

Polycrystalline monazite (monoclinic LaPO₄) was deformed by spherical indentation at room temperature. Slip systems were identified using TEM of thin sections prepared parallel and close to the indented surface. Dislocation Burgers vectors (b) were identified by Burgers circuit closure in high resolution TEM images, supplemented by diffraction contrast where possible. A total of 441 b determinations were made in 97 grains. The most common slip systems were [001]/(010), [100]/(010) and [010]/(100). Slip on (001) was less common. Many other less common slip systems and Burgers vectors were also identified, including b = [101], [101], [011], [110] and [111]. b = [101] dislocations dissociate into ½[101] partials, and b = [101] dislocations are inferred to dissociate to ½[101] partials, with a low energy stacking fault of ～30 mJ/m². b = [100] dislocations may dissociate into ¼[210] + ¼[210] partials. b = [010] may sometimes dissociate to ½[010] + ½[010] partials. Other types of partial dislocations were also observed and discussed. All partial dislocations were climb dissociated. The line energies of monazite dislocations and their partials were calculated, and stacking fault structures for partial dislocations are analyzed. Satisfaction of the Von Mises criterion for full ductility most likely involves [101]/(111) and ?011?/{011} or {111} slip, but other combinations that require both b = [101] and ?011? or ?110? are possible. If deformation twinning is active, slip systems with b = ?011? or ?110? may not be necessary for full ductility.     

Energy barriers associated with slip–twin interactions

The energetics of slip–coherent twin boundary (CTB) interactions are established under tensile deformation in face centered cubic (fcc) copper with molecular dynamics simulations, exploring the entire stereographic triangle. The CTBs serve as effective barriers in some crystal orientations more than others, consistent with experimental observations. The resulting dislocation structures upon slip–twin reactions are identified in terms of Burgers vector analysis. Visualization of the dislocation transmission, lock formation, dislocation incorporation to twin boundaries, dislocation multiplication at the matrix–twin interface and twin translation, growth, and contraction behaviors cover the most significant reactions that can physically occur providing a deeper understanding of the mechanical behavior of fcc alloys in the presence of twin boundaries. The results make a distinction between deformation and annealing twins interacting with incident dislocations and point to the considerable role both types of twins can play in strengthening of fcc metals.