相关论文: Corrosion rates under charge-conservation conditio…
In the perspective of long term geological storage, high level nuclear wastes will be overpacked in low carbon steel containers. In that context, we have studied the influence of oxygen dissolved in water on iron corrosion. Therefore,…
We study the phenomenon of quantum friction in a system consisting of a polarizable atom moving at a constant speed parallel to a metallic plate. The metal is described using a charged hydrodynamic model for the electrons. This model…
The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can…
Hydrogen-induced pitting corrosion of metallic is a common phenomenon that damages the integrity and durability of the materials. Its numerical simulation is still a challenge due to many complex mechanisms, especially solid-solid phase…
We present state-selected measurements of rotational cooling and excitation rates of CH$^+$ molecular ions by inelastic electron collisions. The experiments are carried out at the Cryogenic Storage Ring, making use of a monoenergetic…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…
Batteries are nonlinear dynamical systems that can be modeled by Porous Electrode Theory models. The aim of optimal fast charging is to reduce the charging time while keeping battery degradation low. Most past studies assume that model…
Corrosion poses a significant challenge to the performance of aluminum alloys, particularly in marine environments. This study investigates the application of machine learning (ML) algorithms to predict and optimize corrosion resistance,…
We investigate the phenomenon of counterion condensation in a solution of highly charged rigid polyelectrolytes within the cell model. A method is proposed which -- based on the charge distribution function -- identifies both the fraction…
Electron capture rates on neutron-rich nuclei (A>65) were calculated within the Random Phase Approximation with partial number formalism, including allowed and forbidden transitions. The partial occupation numbers were provided as a…
Experiments on the diffusion-limited corrosion of porous copper clusters in thin gap cells containing cupric chloride are reported. By carefully comparing corrosion front velocities and concentration profiles obtained by phase-shift…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
Corrosion is a major problem affecting the durability of reinforced concrete structures. Corrosion related maintenance and repair of reinforced concrete structures cost multibillion USD per annum globally. It is often triggered by the…
While it is well established that elevated temperatures can induce surface roughening of metal surfaces, the effect of a high electric field on the atomic structure at ambient temperature has not been investigated in detail. Here we show…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
Understanding and predicting a material's performance in response to high-energy radiation damage, as well as designing future materials to be used in intense radiation environments, requires the knowledge of the structure, morphology and…
A theory for presheath-like structures near probes biased at and above the plasma potential is developed for collisionless plasmas with an electron-neutral mean free path on the order of the chamber scale. The theory predicts presheath-like…