•Vacancy clusters tend to align parallel or perpendicular to the strain axis.•Both the {0 0 1} planar cluster and body cluster become the dominant types.•The local structure around a cluster tends to approach the ideal lattice structure.The effects of [0 0 1] uniaxial strain on the energetics, stable structures, and structural evolution of vacancy clusters with different structure and orientation characteristics in copper have been studied by molecular statics simulation. The dependence of binding energies as functions of strain for different cluster types, including linear, planar, and body types, shows complicated behavior. The binding energies of both linear and planar clusters monotonously vary with the strain from −10% to 10%, while those of body clusters decrease with increasing both tensile and compressive strain. According to the variation of the binding energies, it has been suggested that the linear and planar clusters tend to align parallel (perpendicular) to the strain axis under tensile (compressive) strain. Moreover, both the {0 0 1} planar cluster and body cluster become the dominant types when the clusters grow under high strain. Then, a mechanism that the local structure around a vacancy cluster tends to approach the ideal lattice structure without defects and strain has been applied to explain the effects of the uniaxial strain on the relative stability of the vacancy clusters. This tendency is closely tied to the level of the atomic relaxation which can be measured by the average atomic displacement of the nearest-neighbor atoms surrounding the vacancy cluster.

The grain boundary plays an important role in the electrical behaviors of solid oxide electrolytes for solid state fuel cells. To reveal the relationship between the structure and the ionic conductivity of grain boundary, the conductive properties of {1 1 1} and {1 1 0} twist grain boundaries in 8 mol% yttria-stabilized zirconia have been examined. These boundaries have a series of Σ values defined by the coincident site lattice model. It has been found that the activation energy of {1 1 1} twist grain boundary increases and then decreases with the Σ value, while that of the {1 1 0} boundary shows an opposite trend. It is suggested that the properties can reflect the balance of the effects of lattice mismatch on the diffusion ability of oxygen vacancies and the segregation of oxygen vacancies and Y3+ ions. Therefore, the properties in polycrystalline electrolyte can be adjusted by controlling the grain boundary structures.

•Aluminum-doped zinc oxide films have been prepared at a series of oblique angles.•The properties of the films gradually varied along the film’s surface.•The columnar structures in the films inclined with the oblique angles.Aluminum-doped zinc oxide films were prepared using electron beam evaporation method at a series of oblique angles. It has been found out that the columnar structure in the films inclined with oblique angle. Moreover, the angle between the growth direction of the columnar structure and the substrate normal was essentially the same as the oblique angle. The film thickness, the average transmittance, the normalized absorption and the sheet resistance also varied as a function of angle. These properties also gradually varied along the film’s surface. Then, the effects of oblique angle deposition on the film properties were discussed based on deposition speed and shadowing effect.

Defect clusters containing oxygen vacancies and Ce3+ cations on ceria (CeO2) surface dominate the electronic and chemical properties of the surface. However, the structures of the clusters, especially the arrangements of the oxygen vacancies in the clusters, have not been explained consistently. In this work, atomistic simulation based on energy minimization has been used to investigate the cluster structures on ceria {111} surface. It was found out that the oxygen vacancies are energetically favorable to be at the second-neighbor sites to their associated Ce3+ cations. Moreover, the subsurface oxygen vacancies on the third layer are essential for the arrangement of the surface oxygen vacancy clusters. Due to the existence of the subsurface oxygen vacancies, the adjacent surface oxygen vacancies tend to be separated by ⟨110⟩/2, and the linear surface clusters are more energetically favorable than the triangle ones. Then, the structure development with cluster size is discussed.

Dense doped ceria films are promising candidate electrolytes for solid oxide fuel cells (SOFCs) operated at intermediate temperature (∼ 500 °C). In this work, detailed microstructural features of Gd-doped ceria (GDC) electrolyte film supported by Ni–GDC cermet anode were studied. Formation of inhomogeneous microstructures in the GDC film was observed, which was enhanced in the region near the film/anode interface due to the Ni diffusion from the anode. Then, the mechanism by which Ni affects the microstructure was explained by computer simulation of formation and development of defect clusters.

•A GMS approach has been applied to determine the optimal interface.•The orientation and structure of the interface can be predict by the approach.•The optimal interface (1 0.099 0)Si has the maximum GMS density.•The step structure can be defined according to GMS clusters.•The results agree with those calculated by the Δg parallelism rules.The orientation and structure of a potentially optimal interface between ZnO film and Si (100)Si substrate has been determined by a good-matching-site (GMS) approach. The GMS are calculated as a function of the rotation angle between ZnO and Si lattices with the axis of [112̄0]ZnO//[001]Si. The optimal interface (1 0.099 0)Si with maximum GMS density are predicted when the GMS thresholds, i.e. the misfit displacement between two corresponding lattice points in ZnO and Si, is from 15–25%. When the threshold is out of this range, the GMS distribution is not consistent with the configuration of the good matching patches on the interface. Then, the step structure on the interface can be defined according to distribution of the GMS clusters. The predicted orientation and step structure of the interface are consistent with those calculated by the Δg parallelism rules.