相关论文: Disorder-dependent Li diffusion in $\mathrm{Li_6PS…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
Three-terminal electrochemical ionic synapses (EIoS) have recently attracted interest for in-memory computing applications. These devices utilize electrochemical ion intercalation to modulate the ion concentration in the channel material.…
Understanding hydrogen diffusion is critical for improving the reliability and performance of oxide thin-film transistors (TFTs), where hydrogen plays a key role in carrier modulation and bias instability. In this work, we investigate…
Varying the superconducting transition temperature over a large scale of a cuprate superconductor is a necessary step for identifying the unsettled mechanism of superconductivity. Chemical doping or element substitution has been proven to…
The superconducting dome in the Tc versus doping phase diagram, found in cuprates, nickelates, twisted bilayer graphene, and transition metal dichalcogenides, is often considered a signature of unconventional pairing. Identifying the…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
The paper presents a mean field theory of electrolyte solutions, extending the classical Debye-H\"{u}ckel-Onsager theory to provide a detailed description of the electrical conductivity in strong electrolyte solutions. The theory…
Reliable early detection of lithium-ion battery degradation requires health indicators that are physically interpretable and computable from routine cycler telemetry without access to the degradation region. We introduce…
Nonlinear conductivity effects are studied experimentally and theoretically for thin samples of disordered ionic conductors. Following previous work in this field the {\it experimental nonlinear conductivity} of sodium ion conducting…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
We analyze the electronic structure of lithium ionic conductors, ${\rm Li_3PO_4}$ and ${\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
Recently, machine-learning approaches have accelerated computational materials design and the search for advanced solid electrolytes. However, the predictors are currently limited to static structural parameters, which may not fully account…
We consider the problem of electron transport along a one-dimensional disordered multiple-scattering conductor, and study the electron density for all the electronic levels. A model is proposed for the reduced density matrix of the system…
We have performed bulk measurements such as dc magnetic susceptibility, electrical resistivity and heat capacity on the pseudo-ternary alloys Lu$_5$Ir$_4$(Si$_{1-x}$Ge$_x$)$_{10}$ to study the interplay and competition between…
It has been shown recently that the overpotential originating from ionic conduction of alkali-ions through the inner dense solid-electrolyte interphase (SEI) is strongly non-linear. An empirical equation was proposed to merge the measured…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
Investigating Li$^+$ transport within the amorphous lithium phosphorous oxynitride (LiPON) framework, especially across a Li||LiPON interface, has proven challenging due to its amorphous nature and varying stoichiometry, necessitating large…