Related papers: A Variant of the Point Defect Model for Passivity …
In an earlier pre-print we developed a variant of the point defect model that corrected a flaw in one of the defect reactions and to be specific reaction 3 of the original point defect model was replaced by reaction 3prime of the variant.…
The Point Defect Model (PDM) is known for over 40 years and has brought deeper insight to the understanding of passivity. During the last decades it has seen several changes and refinements, and it has been widely used to analyze growth…
The Point Defect Model (PDM) describes the corrosion resistance properties of oxide films based on interfacial reactions and defect transport, which are affected by the electric field inside the oxide film. The PDM assumes a constant…
In this paper we study the effect of addition of chloride on the stability of the compact oxide layer pre-existing on a metal surface at a given impressed potential and . The variant of the point defect model (PDM)advanced by us recently is…
A thin oxide layer protects metals from electrochemical corrosion and hence the stability of this oxide layer is crucial for corrosion resistance of metals. The dynamics of cationic and anionic point defects which are injected into this…
In any consistent electrochemical systems model that addresses more than one interface, the total current at the interfaces should be equal to one another and to the current in the external circuit. The point defect model of Macdonald and…
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…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
Some implants have approximately a lifetime of 15 years. The femoral stem, for example, should be made of 316L/316LN stainless steel. Fretting corrosion, friction under small displacements, should occur during human gait, due to repeated…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
A new diffuse interface model has been proposed in this study for simulating binary alloy solidification under universal cooling conditions, involving both equilibrium and non-equilibrium solute partitioning. Starting from the Gibbs-Thomson…
We discuss the parameter estimation of the probability of default (PD), the correlation between the obligors, and a phase transition. In our previous work, we studied the problem using the beta-binomial distribution. A non-equilibrium phase…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
We develop a simple model to compute the energy-dependent decay factors of metal-induced gap states in metal/insulator interfaces considering the collective behaviour of all the bulk complex bands in the gap of the insulator. The agreement…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
Charge carrier concentrations in acceptor-doped proton-conducting perovskites are to a large extent determined by the hydration and oxidation of oxygen vacancies, which introduce protons and holes, respectively. First-principles modeling of…
The tunability of physical properties in transition metal dichalcogenides (TMDCs) through point defect engineering offers significant potential for the development of next-generation optoelectronic and high-tech applications. Building upon…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…