Related papers: First principle thermodynamic study of oxygen vaca…
Controlling functionalities, such as magnetism or ferroelectricity, by means of oxygen vacancies (VO) is a key issue for the future development of transition metal oxides. Progress in this field is currently addressed through VO variations…
During the last decade, an increasing importance has been given to the feedback of mechanical stresses on the chemical diffusion and, further, on corrosion. Many works point the active role of stresses on the material ageing especially on…
The effect of thermal fluctuations near a contact line of a liquid interface partially wetting an impenetrable substrate is studied analytically and numerically. Promoting both the interface profile and the contact line position to random…
We study the thermodynamic properties of a superconductor/normal metal/superconductor Josephson junction {in the short limit}. Owing to the proximity effect, such a junction constitutes a thermodynamic system where {phase difference},…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
We have studied the temperature induced $0 -\pi $ thermodynamic transition in Nb/PdNi/Nb Superconductor/Ferromagnetic/Superconductor (SFS) heterostructures by microwave measurements of the superfluid density. We have observed a shift in the…
We report a computational first-principles study of positron trapping at vacancy defects in metals and semiconductors. The main emphasis is on the energetics of the trapping process including the interplay between the positron state and the…
Interface by definition is two-dimensional (2-D) as it separates 2 phases with an abrupt change in structure and chemistry across the interface. The interface between a metal and its nitride is expected to be atomically sharp, as chemical…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…
We investigate how different interface geometries of an Al/Al$_2$O$_3$ junction, a common component of modern tunnel devices, affect electron transport through the tunnel barrier. We study six distinct Al/Al$_2$O$_3$ interfaces which differ…
Nanoscaling interstitial metal hydrides offers opportunities for hydrogenation applications by enhancing kinetics, increasing surface area, and allowing for tunable properties. The introduction of interfaces impacts hydrogen absorption…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
We present a thermodynamic theory of plane coherent solid-solid interfaces in multicomponent systems subject to nonhydrostatic mechanical stresses. The interstitial and substitutional chemical components are treated separately using…
The origin of the apparent negative charge at hydrophobic-water interfaces has fueled one of the biggest debates in physical chemistry for several decades. The most common interpretation given to explain this observation is that negatively…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
Over the past decades, research on two-dimensional melting has established that both first-order and continuous hexatic-liquid transitions can occur, influenced by various factors in the potential energy and system details. The fundamental…
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…
The relations connecting perturbations in acoustic and entropy modes in a gas affected by a constant mass force, are derived. The background temperature of a gas may vary in the direction of an external mass force. The relations are…