相关论文: Extended defects-enhanced oxygen diffusion in ThO2
Based on the formula for the number density of vacancies in a solid under the stress or tension, the model of grain boundary diffusion in crystalline solids is developed. We obtain the activation energy of grain boundary diffusion…
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…
We have investigated planar metal - insulator - metal tunnel junctions with aluminum oxide as dielectricum. These oxide barriers were grown on an aluminum electrode in pure oxygen at room temperature till saturation. We observed discrete…
We evaluate the effect of boundary layer losses on two-dimensional H2/O2/Ar cellular detonations obtained in narrow channels. The experiments provide the details of the cellular structure and the detonation speed deficits from the ideal CJ…
Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…
Tumour invasion is an essential stage of cancer progression. Its main drivers are diffusion and taxis, a directed movement along the gradient of a stimulus. Here we review models with flux limited diffusion and/or taxis which have…
We used density-functional-theory simulations to examine the structural and electronic properties of the $\Sigma 180{\deg}(100)[001] $ grain boundary in monoclinic ZrO$_2$, which is a very low-energy (0.06Jm$^{-2}$) twin boundary present in…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
Diffusive transport of particles or, more generally, small objects is a ubiquitous feature of physical and chemical reaction systems. In configurations containing confining walls or constrictions transport is controlled both by the…
According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an interstitial mechanism. Yet previous computational studies always…
Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…
In this study, large-scale molecular dynamics simulations with the Vashishta potential and the analytic bond-order potential (ABOP) were performed to investigate the effect of extended defects on the elastic properties of cubic silicon…
Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen…
Two-dimensional (2D) Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
Even the best quality 2D materials have non-negligible concentrations of vacancies and impurities. It is critical to understand and quantify how defects change intrinsic properties, and use this knowledge to generate functionality. This…
Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a…
The self-organized criticality (SOC) behavior of the edge plasma transport has been investigated using the fluctuation data measured in the plasma edge and the scrape-off layer of TEXTOR tokamak before and during the edge electrode biasing…
We address a three-dimensional, coarse-grained description of dislocation networks at grain boundaries between rotated crystals. The so-called amplitude expansion of the phase-field crystal model is exploited with the aid of finite element…
Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…