Related papers: Defects in metal-organic frameworks: a compromise …
Chemical heterogeneity of solid surfaces disrupts the adsorption of surfactants from the bulk liquid. While its presence can hinder the performance of some formulations, bespoke chemical patterning could potentially facilitate controlled…
The complex admittance of metal/oxide/pentacene thin film junctions is investigated under ambient conditions. At low frequencies, a contribution attributed to proton diffusion through the oxide is seen. This diffusion is shown to be…
Solid-state spin defects in wide-bandgap semiconductors are leading candidates for quantum information processing, but systematic identification of suitable host materials remains limited by the cost of first-principles screening across…
Dislocations are line defects in crystalline solids and often exert a significant influence on the mechanical properties of metals. Recently, there has been a growing interest in using dislocations in ceramics to enhance materials…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
Microscopic description in the study of immiscibility and segregating properties of liquid metallic binary alloys has gained a renewed scientific and technological interests during the last eight years for the physicists, metallurgists and…
Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
This study delves into the transformation journey of Zr-based Metal-Organic Frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of…
The failure of mechanical metamaterials is a function of the interplay between the properties of the base material and the microstructural geometry. Stochastic failure properties of the base material and disordered microstructural…
Material properties strongly depend on the nature and concentration of defects. Characterizing these features may require nano- to atomic-scale resolution to establish structure-property relationships. 4D-STEM, a technique where diffraction…
Two approaches to incorporate heterogeneity in discrete models are compared. In the first, standard approach, the heterogeneity is dictated by geometrical structure of the discrete system. In the second approach, the heterogeneity is…
Artificial Intelligence has gained a lot of attention recently, it has been utilized in several fields ranging from daily life activities, such as responding to emails and scheduling appointments, to manufacturing and automating work…
The influence of oxygen and carbon impurities on the concentrations of defects in silicon for detector uses, in complex fields of radiation (proton cosmic field at low orbits around the Earth, at Large Hadron Collider and at the next…
The field of high entropy oxides (HEOs) flips traditional materials science paradigms on their head by seeking to understand what properties arise in the presence of profound configurational disorder. This disorder, which originates from…
Dimension reduction procedure is the recipe to represent defects in two dimensional dislocation dynamics according to the changes in the geometrical properties of the defects triggered by different conditions such as radiation, high…
The design of adaptive structures is one method to improve sustainability of buildings. Adaptive structures are able to adapt to different loading and environmental conditions or to changing requirements by either small or large shape…
We investigate the competitive adsorption of a two-component gas on the surface of an adsorbent whose adsorption properties vary in adsorption due to the adsorbent deformation. The essential difference of adsorption isotherms for a…
In this work I have studied the effect of disorder and system size in fiber bundle model with a certain range of stress redistribution. The strength of the bundle as well as the failure abruptness is observed with varying disorder, stress…
When H, the lightest, smallest and most abundant atom in the universe, makes its way into a high-strength alloy (>650 MPa), the material's load-bearing capacity is abruptly lost. This phenomenon, known as H embrittlement, was responsible…