相关论文: Memristor Compact Model with Oxygen-Vacancy Concen…

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…

Fluid, heat and species transport and oxygen reduction in the cathode of a PEM fuel cell are simulated using multi relaxation lattice Boltzmann method. Heat generation due to oxygen reduction and its effects on transport and reaction are…

An analytically solvable cell fluid model with unrestricted cell occupancy, infinite-range Curie-Weiss-type attraction and short-range intra-cell repulsion is studied within the grand-canonical ensemble. Building on an exact single-integral…

Contrary to traditional approaches, high entropy oxides (HEOs) strategically employ cationic disorder to engineer tunable functionalities. This disorder, stemming from multiple elements at the same crystallographic site, disrupts local…

Open-system approaches are gaining traction in the simulation of charge transport in nanoscale and molecular electronic devices. In particular, "extended reservoir" simulations, where explicit reservoir degrees of freedom are present, allow…

First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO$_3$ (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO…

Dislocation core chemistry in oxides critically influences mechanical behavior and functionality; yet the evolution of core chemistry during the dislocation motion in them has not been directly observed. Here, using SrTiO3 as a model…

{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V$_2$O$_{5-x}$ ($0 < x <…

All-solid-state batteries fail not only by bulk transport limits, but by a reactive interface that evolves during cycling. We show that degradation is governed by two coupled processes: interfacial breathing, the cycle-scale oscillation of…

We investigate the electronic dynamics of a model organic photovoltaic (OPV) system consisting of polyphenylene vinylene (PPV) oligomers and a [6,6]-phenyl C61-butyric acid methylester (PCBM) blend using a mixed molecular mechanics/quantum…

Reservoir computing is a highly efficient machine learning framework for processing temporal data by extracting features from the input signal and mapping them into higher dimensional spaces. Physical reservoir layers have been realized…

Relative permeability is commonly used to model immiscible fluid flow through porous materials. In this work we derive the relative permeability relationship from conservation of energy, assuming that the system to be non-ergodic at large…

A battery's open circuit voltage (OCV) curve can be seen as its electrochemical signature. Its shape and age-related shift provide information on aging processes and material composition on both electrodes. However, most OCV analyses have…

A model for impedance of a PEM fuel cell cathode catalyst layer under simultaneous application of potential and oxygen concentration perturbations is developed and solved. The resulting expression demonstrates dramatic lowering of the layer…

Mode-locked lasers play the role of the ideal testbeds for studying self-coherent structures, dissipative solitons, with stable spatiotemporal profiles supported by the balance between dispersion and nonlinearity. However, under some…

Recently, in addition to the well-known resistor, capacitor and inductor, a fourth passive circuit element, named memristor, has been identified following theoretical predictions. The model example used in such case consisted in a nanoscale…

Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…

A nematic liquid-crystal cell subject to an electric field created by electrodes held at constant potential is modeled as a variable capacitor in an RC circuit. The state of the system is characterized in terms of the director field in the…

The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…

The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining the device performance and degradation. This paper presents an…