Related papers: Defects in metal-organic frameworks: a compromise …
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
UiO-66 is the most widely studied metal-organic framework (MOF), on account of its structural tunability given by its capacity of sustaining high amounts of point defects in its structure. Its synthesis mechanism is largely unknown, with…
The damage and fracture of materials are technologically of enormous interest due to their economic and human cost. They cover a wide range of phenomena like e.g. cracking of glass, aging of concrete, the failure of fiber networks in the…
This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…
Residual stress engineering is very widely used in the design of new advanced lightweight materials. For metallic glasses the attention has been on structural changes and rejuvenation processes. High energy scanning X-ray diffraction strain…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
This paper studies the design of mechanisms that are robust to misspecification. We introduce a novel notion of robustness that connects a variety of disparate approaches and study its implications in a wide class of mechanism design…
Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…
UiO-66 (Zr) is a metal-organic framework known for its thermal and chemical stability and wide range of possible applications. In particular, this material has high separation selectivity of various hydrocarbon mixtures. Moreover, it is was…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic frameworks, such as MIL-53. We present a multiscale physical…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Crystalline CaF2 is drawing huge attentions due to its great potential of being the gate dielectric of two-dimensional (2D) material MOSFETs. It is deemed to be much superior than boron nitride and traditional SiO2 because of its larger…
The past few years have witnessed the rapid development of liquid metal dealloying to fabricate nano-/meso-scale porous and composite structures with ultra-high interfacial area for diverse materials applications. However, this method…
Increasing the laser power is essential to improve the sensitivity of interferometric gravitational wave detectors. However, optomechanical parametric instabilities can set a limit to that power. It is of major importance to understand and…