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The surfaces of most metals immersed in aqueous electrolytes have a several-nanometer-thick oxide/hydroxide surface layer. This gives rise to the existence of both metal|oxide and oxide|liquid electrotlyte interfaces, and makes it…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…
Defects in materials are ubiquitous and one of their adverse effects in $\alpha$-Al$_2$O$_3$ is the initiation of corrosion. While this process starts near the surface, the defects involved and their electronic structure need to be…
This work demonstrates a systematic implementation of hybrid quantum-classical computational methods for investigating corrosion inhibition mechanisms on aluminum surfaces. We present an integrated workflow combining density functional…
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…
We investigated the free corrosion potential at an interface between an Al electrode and an aqueous NaCl solution (NaCl(aq)) under acidic conditions via density functional theory combined with the effective screening medium and reference…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Laboratory and numerical corrosion experiments impose an electric potential on the metal surface, differing from natural corrosion conditions, where corrosion typically occurs in the absence of external current sources. In this work, we…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Designing new, technologically relevant superconductors has long been at the forefront of solid-state physics and chemistry research. However, developing efficient approaches for modeling the thermodynamics of superconducting alloys while…
Corrosion originates from atomistic reactions occurring at dynamic solid liquid interfaces however, direct experimental observation of these reactions has remained elusive due to the inability to preserve transient interfacial states during…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
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…
An electro-chemo-mechanical phase-field formulation is developed to simulate pitting and stress corrosion in polycrystalline materials. The formulation incorporates dependencies of mechanical properties and corrosion potential on…
Flow induced corrosion/erosion of 6061-T6 aluminum in de-ionized (DI) water environments has not been studied widely. Especially, the long-term effects of corrosion/erosion in seemingly benign flow velocity, temperature, and resistivity…
Quantum-dot cellular automata (QCA) is a paradigm for low-power, general-purpose, classical computing designed to overcome the challenges facing CMOS in the extreme limits of scaling. A molecular implementation of QCA offers nanometer-scale…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Using first-principles density functional theory calculations in combination with the climbing-image nudged elastic band method, we investigated the adsorption, desorption, and diffusion of atomic chlorine and molecular chlorine on the Al…