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An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections, namely topological line defects constrained to the interface that have both step and dislocation character. We demonstrate that elastic interactions between disconnections strongly affect the morphology and motion of interfaces, allowing for understanding and reconciling diverse key experiments. In particular, these elastic interactions strongly modify equilibrium interface morphologies compared with those solely determined by anisotropic surface energy, and affect the kinetics of migrating interfaces. They are also found to lead to a thermodynamic, first-order, finite-temperature, faceting–defaceting transition. We demonstrate these phenomena through numerical simulations based upon a general, continuum disconnection-based model for interface thermodynamics and kinetics applied to embedded particles/grains, steady-state interface migration geometries, and nominally flat interfaces. [Display omitted] [ABSTRACT FROM AUTHOR]

Diamond-structured grain boundaries (GBs) are important because they have notable effects on the performances of many functional devices. Previous studies have suggested that the most stable structures of some silicon GBs can be obtained by structural reconstruction from some meta-stable GBs explored at 0 K by atomic simulation. While GB reconstruction is possible to enable these meta-stable GBs to exist at elevated temperatures, reports on such behaviors are rare. This work unveiled a non-reported GB reconstruction from two degenerate ground-states of a well-known silicon GB which can be distinguished by an orientational feature of their unit structures. The reconstructing structures were verified stable by density-functional-theory (DFT) simulation. By thermodynamical and kinetical discussion, we have shown that the structural variation of this well-known GB at elevated temperatures is more likely to be dominated by this reconstruction mechanism rather than by transforming to other metastates. Such a reconstruction mechanism allows the whole GB system to be treated as an Ising model with a second-ordered phase transition. By applying harmonic transition state theory, we predicted the possible concentration of the defects induced by reconstruction at elevated temperatures and discussed their effects on the band structure of the GB by DFT simulation. An explanation was made on the cause of the difference between the phase transition behavior of this silicon GB and that of a reported copper GB. Our research made new insights into understanding the behavior of reconstructing interfaces in covalent-bonded crystalline materials. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] The CSL/DSCL model for interfaces in crystalline materials offers a unified framework to study interface dislocations in phase boundaries and disconnections in grain boundaries. The model relies on the existence of a coincidence relation between the two lattices that meet at an interface. The model's ability to quantitatively predict the thermodynamics and kinetics of interfaces has been demonstrated for a limited set of symmetric tilt grain boundaries (STGBs) in cubic materials and twin boundaries. However, the lack of a general framework of interface defects prevents its applicability to arbitrary rational boundaries. In this paper, we present a mathematical framework based on the Smith normal form (SNF) for integer matrices to study the bicrystallography of rational phase and grain boundaries. One of the main results of the paper is a constructive proof of the invariance of the coincident site lattice (CSL) under discrete relative displacements of the parent lattices (of possibly different kind) by a displacement shift complete lattice (DSCL) vector. In addition, we obtain necessary and sufficient conditions on two lattices, related by not only rotations but also lattice distortions, for the existence of a coincidence relation. We first apply these results to explore coincidence relations in arbitrary phase boundaries, and study interface dislocations. In particular, we demonstrate the framework for a phase boundary formed by a strained hexagonal lattice and a square lattice. As a second application, we show how to enumerate all possible (geometric) disconnection modes in arbitrary rational grain boundaries, including glide and non-glide modes in both STGBs and asymmetric-tilt grain boundaries (ATGBs). The constructive nature of the framework lends itself to an algorithmic implementation based exclusively on integer matrix algebra to construct all interfaces that admit CSLs up to a prescribed size, and determine disconnection modes in grain boundaries. We demonstrate the use of SNF bicrystallography on selected bicrystal misorientation axes/angles in face-centered cubic (fcc), body-centered cubic (bcc), and hexagonal (hex) lattices. [ABSTRACT FROM AUTHOR]

brief introduction of the historical background of grain boundary engineering for structural and functional polycrystalline materials is presented herewith. It has been emphasized that the accumulation of fundamental knowledge about the structure and properties of grain boundaries and interfaces has been extensively done by many researchers during the past one century. A new approach in terms of the concept of grain boundary and interface engineering is discussed for the design and development of high performance materials with desirable bulk properties. Recent advancements based on these concepts clearly demonstrate the high potential and general applicability of grain boundary engineering for various kinds of structural and functional materials. Future prospects of the grain boundary and interface engineering have been outlined, hoping that a new dimension will emerge pertaining to the discovery of new materials and the generation of a new property originating from the presence of grain boundaries and interfaces in advanced polycrystalline materials. [ABSTRACT FROM AUTHOR]

Ceramic lasers have advantages such as better optical homogeneity, cheaper production, and more freedom in shape compared with monocrystalline lasers. However, equal or better laser performances are required. Interface segregation is important as ceramics contain a high number of interfaces, segregation to which may locally alter the concentration of luminescent dopants, which in turn may influence laser performance. The present work applies atomistic simulation techniques to investigate the segregation of neodymium (Nd) dopants to surfaces and mirror twin grain boundaries in yttrium aluminum garnet (YAG). These results allow a better understanding of interfacial segregation and its influence on laser performance of Nd:YAG ceramics. [ABSTRACT FROM AUTHOR]

Abstract: Molecular dynamics (MD) simulations are used to model dislocation nucleation at or near symmetric tilt bicrystal copper interfaces with 〈100〉 or 〈110〉 misorientation axes. MD simulations indicate that orientation of the opposing lattice regions and the presence of certain structural units are two critical attributes of the interface structure that affect the stress required for dislocation nucleation. Boundaries that contain the E structural unit are found to emit dislocations at comparatively low tensile stress magnitudes. A simple model is proposed to illustrate the impact of interfacial porosity and stresses acting on the slip-plane in non-glide directions on tensile interface strength. Accounting for interfacial porosity through an average measure is found to be sufficient to model the tensile strength of boundaries with a 〈100〉 misorientation axis and many boundaries with a 〈110〉 misorientation axis. [Copyright &y& Elsevier]

Abstract: The chemical potential of a curved interface contains a term that is proportional to the product of the interface curvature and the interface stiffness. In crystalline materials, the interface stiffness is a tensor. This paper examines several basic issues related to the properties of the interface stiffness, especially the determination of the interface stiffness in particular directions (i.e. the commonly used scalar form of the interface stiffness). Of the five parameters that describe an arbitrary grain boundary, only those describing the inclination are crucial for the scalar stiffness. We also examine the influence of crystal symmetry on the stiffness tensor for both free surfaces and grain boundaries. This results in substantial simplifications for cases in which interfaces possess mirror or rotational symmetries. An efficient method for determining the interface stiffness tensor using atomistic simulations is proposed. [Copyright &y& Elsevier]

Extensive theoretical analysis and experimental observations show surface roughening transitions of crystals. The surface roughening is characterized by step free energy, which gradually decreases to 0 at the roughening transition temperature. For a crystal of finite size, the surface roughening transition is manifested by gradual increase of the curved edge and corner areas. In alloys, the interfaces between the solid and the liquid phases can be either singular, partially rough, or completely rough at different temperatures. Their thermally induced roughening transitions are similar to those of the solid-vapor interfaces. The interface roughening and the reverse transition to singular structures can also be induced by additives. The grain boundaries of any misorientation angles in oxides and metals also show roughening transitions. The singular grain boundaries have either flat, hill-and-valley, or kinked shapes, and with temperature increase or composition changes, they become defaceted to curved shapes. These defaceted grain boundaries are rough. It is thus possible to produce either singular or rough grain boundaries by heat-treatment or additives to vary their properties. [ABSTRACT FROM AUTHOR]

Abstract: We postulate that almost any motion of an interface between two crystals can produce a coupled tangential motion of the two crystals relative to each other which is proportional to the normal motion of the interface. Such translations can produce grain rotations; the special case of the rotations of shrinking included circular cylindrical grains which increase misorientation, as seen in the molecular dynamics simulations, is reinterpreted with this postulate. When this postulate is added to other principles of interface motion, several phenomena associated with grain boundary mechanics and motion are unified into a single theoretical formulation: normal motion of a grain boundary resulting from a shear stress applied tangential to it which results in tangential motion and its converse, tangential motion resulting from coupling to normal motion; rigid sliding of one grain with respect to the other along a “greased” boundary; grain rotation due to tangential motion along curved grain boundaries, produced by either by sliding or by coupling to the normal motion. When the motion is driven by the reduction in the total surface free energy ∫γda, if the grain rotation is due to sliding alone, then γ itself (the surface free energy per unit area) is reduced; if it is due to coupled motion, then increases in γ can occur if there is a large enough decrease in area that ∫γda is decreased. We explore the predictions for rotations of circular cylindrical grains moving to reduce total surface free energy. Among the surprising results is that certain combinations of coupling and surface free energy functions can result in increases rather than decreases in radii; these conditions, if achievable, can only occur far from small tilt misorientations. We also show that sliding alone must lead to misorientations with minimum γ – or no misorientation – before the crystal shrinks to zero radius. For coupling alone, limiting misorientations (which need not, and often do not, coincide with minima in γ) are never reached for non-zero radii. A more thorough exploration of sliding and coupling, including application to non-circular crystals and a variational model, is being published elsewhere. [Copyright &y& Elsevier]

The two glass-ceramics studied here derive from the complex system (MgO,ZnO,Li2O)-Al2O3-SiO2 and are obtained by controlled devitrification of the same parent glass. Although they have the same chemical composition, one is a “β-quartz” (or “β-eucryptite”) type while the other one is a “β-spodumene” glass-ceramic. A detailed microstructural analysis of these materials has been performed at different scales by several complementary characterization methods (SEM, TEM, DTA, XRD and FTIR). This extensive study has shown the great microstructure difference (grain distribution, grain size, nature of vitreous and crystalline phases) between these two glass-ceramics obtained from the same parent glass. [ABSTRACT FROM AUTHOR]

• Tensile behaviors of triple-phase Ti/Ni nanolaminates are studied by MD method. • Acceptable plastic properties are obtained with proper amorphous layer spacing. • Co-deformation of different phases dominate plastic deformation. • ACIs and CCIs impede plastic deformation carriers penetrating through interfaces. • ACIs and CCIs connect plastic deformation carriers in different phases. [Display omitted] Superior properties of Ti/Ni nanolaminates prompt researchers to comprehend their mechanical behaviors deeply. Lacking investigations at several nanometers range limits their applications in high-precision fields, as the amorphous phase can be formed at the junction regions. By using the molecular dynamics method, three models are chosen to investigate the role of the amorphous layer and different interfaces in triple-phase Ti/Ni nanolaminates during the tensile process. The results demonstrate that mechanical performances of triple-phase nanolaminates are closely related to the fraction of crystalline and amorphous phases. Strength of the nanolaminates decreases with increasing amorphous layer spacing (d). However, acceptable plastic properties can be achieved when amorphous layer spacing satisfies d ≤ 3.91 nm. Microstructure evolution analysis reveals different plastic deformation carriers nucleate and propagate in crystalline and amorphous layers, which contains grain reorientation and basal dislocation propagation in Ti layer, partial dislocations propagation in Ni layer, formation and expansion of shear transformation zones in the amorphous layer. Plastic co-deformation of dissimilar phases dominates the plastic deformation of triple-phase nanolaminates. Crystalline/crystalline interfaces (CCIs) and amorphous/crystalline interfaces (ACIs) also play vital roles in plastic deformations. CCIs impede and absorb the grain boundaries moving toward the interfaces and then act as dislocation sources. ACIs accommodate local deformation at the interfacial regions, and are preferred sites for different plastic deformation carries nucleation. ACIs and CCIs can also connect the plastic deformation carries in different phases, which improves the overall plasticity of triple-phase nanolaminates. The insights obtained in this work can promote the design and application of advanced Ti/Ni nanolaminated materials. [ABSTRACT FROM AUTHOR]

Interfaces in heterostructures of crystalline materials could strongly affect the slip of dislocations. Such interfaces have become one of the most popular methods to tailor material strength and ductility. This review focuses on the interaction of dislocations and interfaces in heterostructures, in which at least one component is metallic, as investigated by molecular dynamics, in order to systematically summarize our understanding about how dislocations interact with the interfaces. All the possible heterostructures of metallic materials are covered, such as twin boundaries, grain boundaries, bi-metal interfaces and metal/non-metal interfaces. Dislocations may either penetrate the interfaces by inducing steps into the interfaces or dissociate within the interfaces, depending on the type and orientation of the interface as well as the applied strain. Related dislocation interactions at the interface are also presented. In addition, we also discuss the effect of dislocation types, of applied strain and of the deformation method on the interaction of dislocations and interfaces. [ABSTRACT FROM AUTHOR]

A structural transition of Ba6Ti17O40/BaTiO3 interfaces from faceted to rough was induced by reducing oxygen partial pressure in the atmosphere. As the oxygen partial pressure decreased, the number densities of {111} twins and abnormal grain decreased. TEM observation showed that the twin formation was governed only by the faceting of the interface. Experimental evidence of {111} twin-assisted abnormal growth of faceted BaTiO3 grains was also obtained. [ABSTRACT FROM AUTHOR]

A structural transition of Ba6Ti17O40/BaTiO3 interfaces from faceted to rough was induced by reducing oxygen partial pressure in the atmosphere. As the oxygen partial pressure decreased, the number densities of {111} twins and abnormal grain decreased. TEM observation showed that the twin formation was governed only by the faceting of the interface. Experimental evidence of {111} twin-assisted abnormal growth of faceted BaTiO3 grains was also obtained. [ABSTRACT FROM AUTHOR]