Related papers: Comment on "Atomic Scale Structure and Chemical Co…
The idea that structural disorder might be a novel mechanism of protein interaction is widespread in the Literature, although the number of statistically significant structural studies supporting this is surprisingly low. At variance with…
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines. Since the development of the field in its current form more…
Interfaces such as grain boundaries in polycrystalline as well as heterointerfaces in multiphase solids are ubiquitous in materials science and engineering. Far from being featureless dividing surfaces between neighboring crystals,…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…
Crack initiation and propagation under high-cycle fatigue conditions have been investigated for a polycrystalline Ni-based superalloy by in-situ synchrotron assisted diffraction and phase contrast tomography. The cracks nucleated along the…
The infinite-layer nickelates, proposed as analogs to superconducting cuprates, provide a promising platform for exploring the mechanisms of unconventional superconductivity. However, the superconductivity under atmospheric pressure has…
Transition between the topologically trivial and non-trivial phase of Pb_{1-x}Sn_{x}Te alloy is driven by the increasing content $x$ of Sn, or by the hydrostatic pressure for $x<0.3$. We show that a sharp border between these two topologies…
Controlling matter to simultaneously support multiple coupled properties is of fundamental and technological importance. For example, the simultaneous presence of magnetic and ferroelectric orders in multiferroic materials leads to enhanced…
Predicting the mechanical failure of parts in service requires understanding their deformation behavior, and associated dynamic microstructural evolution up to the near-atomic scale. Solutes are known to interact with defects generated by…
Oxide heterostructures have repeatedly been shown to display apical properties at the interfaces, some of which favorable to the formation of two-dimensional electron systems, as well as high transition temperature superconductivity. In…
Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…
In this survey, we focus on Nb-based binary intermetallic compounds, which have been widely used over the last 40 years to develop a range of superconducting applications, including non-standard engineering solutions in the design of large…
The interfacial abruptness and uniformity in heterostructures are critical to control their electronic and optical properties. With this perspective, this work demonstrates the 3-D atomistic-level mapping of the roughness and uniformity of…
Microscopic inhomogeneity within superconducting films is a critical bottleneck hindering the performance and scalability of quantum circuits. All-nitride Josephson Junctions (JJs) have attracted substantial attention for their potential to…
Superconducting high-entropy alloys have recently emerged as a new platform for exploring superconductivity in highly disordered metallic systems and may offer advantages for applications requiring mechanical robustness and tolerance to…
Interfaces play a crucial role in determining the overall performance and functionality of electronic devices and systems. Driven by the data science, machine learning (ML) reveals excellent guidance for material selection and device…
Key technologies in energy conversion and storage, sensing and chemical synthesis rely on a detailed knowledge about charge transfer processes at electrified solid-liquid interfaces. However, these interfaces continuously evolve as a…
The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…
Accurate understanding and control of interfacial adhesion between Cu and Ta$_x$N diffusion barriers are essential for ensuring the mechanical reliability and integrity of Cu interconnect systems in semiconductor devices. Amorphous tantalum…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…