Related papers: Interactions between Oxygen Interstitial and <a>-T…
In a recent letter, (Phys. Rev. Lett. 82, 2892(1999); cond-mat/9808306) Kamien and Lubensky calculated the energy of the surface constructed via a linear superposition of screw dislocations in SmA phase, and obtained the positive…
A translational gauge approach of the Einstein type is proposed for obtaining the stresses that are due to non-singular screw dislocation. The stress distribution of second order around the screw dislocation is classically known for the…
We have explored the electronic properties of stacked graphene flakes with the help of the quantum chemistry methods. We found that the behavior of a bilayer system is governed by the strength of the repulsive interactions that arise…
The nature of mechanically induced dislocations in SrTiO3 at low temperatures has been a disputed matter for a long time. Here we provide a systematic overview of the existing knowledge on dislocations in stoichiometric SrTiO3 complemented…
Density Functional Theory (DFT) calculations show a weak interaction between hydrogen and helium in iron, in contrast to previous reports of a strong trapping of hydrogen at helium. The strong preference of He and H to occupy regions with…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
Surface strain plays a key role in enhancing the activity of Pt-alloy nanoparticle oxygen reduction catalysts. However, the details of strain effects in real fuel cell catalysts are not well-understood, in part due to a lack of strain…
Based on density-functional theory we analyze the full phase diagram, the occurrence of long-ranged orientational order, and the structural properties of dipolar fluids. As a model system we consider the Stockmayer fluid that consists of…
A trapped ion transported along a periodic potential is studied as a paradigmatic nanocontact frictional interface. The combination of the periodic corrugation potential and a harmonic trapping potential creates a one-dimensional energy…
Interstitials (carbon and nitrogen) are crucial alloying elements for optimizing the mechanical performance of the twinning-induced plasticity (TWIP) steels in terms of the stacking fault energy (SFE). First-principles calculations have…
Annealing of Bi,Pb-2223/Ag composites in (O2+N2) atmosphere at 820-780C is believed to reduce the number of the accompanying phases, to make contacts between crystallites closer and to increase the critical current. The goals of this study…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
The influence of out-of-plane and in-plane contact vibrations and temperature on the friction force acting on a sharp tip elastically pulled on a crystal surface is studied using a generalized Prandtl- Tomlinson model. The average friction…
We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…
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…
Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the dominant type of defect in these materials but a fundamental…
This paper offers a study of oxygen dissolution into a solid, and its consequences on the mechanical behaviour of the material. In fact, mechanical strains strongly influence the oxidation processes and may be, in some materials,…
Dislocations in ductile ceramics offer the potential for robust mechanical performance while unlocking versatile functional properties. Previous studies have been limited by small volumes with dislocations and/or low dislocation densities…
The slow advance of a crack in sodo-silicate glasses was studied at nanometer scale by in situ and real time atomic force microscopy (AFM) in a well controlled atmosphere. An enhanced diffusion of sodium ions in the stress gradient field at…
Interfacial water on transition metal oxides such as TiO$_2$ has been widely studied because of their structural complexity and scientific relevance in e.g. photocatalysis and ice growth. Using ab initio molecular dynamics, we find that…