Related papers: Defects in metal-organic frameworks: a compromise …
Defects in solid commonly limit mechanical performance of the material. However, recent measurements reported that the extraordinarily high strength of graphene is almost retained with the presence of grain boundaries. We clarify in this…
Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structural and electronic properties of oxygen vacancies and…
The rock heterogeneity exists widely in fault zones; however, the intrinsic mechanism of how it affects the mechanical behavior of faults is poorly understood. To develop a quantitative understanding of the effect of the rock heterogeneity…
Defects play an important role in determining the type of carriers as well as on tuning the physical properties of layered materials. In this study, we have demonstrated that by varying the growth kinetics one can control the defects and…
It is shown that a compound elastic structure, which displays a dynamic instability, may be designed as the union (or 'fusion') of two structures which are stable when separately analyzed. The compound elastic structure has two degrees of…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
In a binary fluid mixture, the concentration gradient of a heavier molecular solute leads to a diffusive flux of solvent and solute to achieve thermodynamic equilibrium. If the solute concentration decreases with height, the system is…
The potential leakage of nuclear waste, especially radioiodine, is a major safety concerning issue around the world. To remove radioiodine from nuclear waste efficiently, there is an urgent demand for adsorbents that possess both high…
In this study, novel exact solutions of the Duffing equation with their phase portraits have been proposed and reasoned. It is shown that phase trajectories are initially elliptical and become distorted in the unstable area within the…
First-principles calculations have been performed to study the effects of adsorbates (CO molecules and O atoms) and defects on electronic structures and transport properties of Au nanotubes (Au(5, 3) and Au(5, 5)). For CO adsorption,…
Defect engineering has been a powerful tool to enable the creation of exotic phases and the discovery of intriguing phenomena in ferroelectric oxides. However, accurate control the concentration of defects remains a big challenge. In this…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
A continuum dynamical model is developed to determine the morphological and compositional instabilities on the free surface of heteroepitaxial alloy films in the absence of growth. We use linear stability analysis to study the early…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
Structural crack detection is a critical task for public safety as it helps in preventing potential structural failures that could endanger lives. Manual detection by inexperienced personnel can be slow, inconsistent, and prone to human…
Atomistic defect engineering through the pulsed laser epitaxy of perovskite transition metal oxides offers facile control of their emergent opto-electromagnetic and energy properties. Among the various perovskite oxides, EuTiO3 exhibits a…
Compositionality supports the manipulation of large systems by working on their components. For model-based testing, this means that large systems can be tested by modelling and testing their components: passing tests for all components…
Active fluids, such as cytoskeletal filaments, bacterial colonies and epithelial cell layers, exhibit distinctive orientational coherence, often characterized by nematic order and topological defects. By contrast, little is known about…