相关论文: First-principles prediction of potentials and spac…
We propose a novel quantum battery realized with a few interacting particles in a three-well system with different on-site energies, which could be realized with ultracold atom platforms. We prepare the initial state in the lowest energy…
We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs…
Lithium-ion batteries are increasingly being deployed in liberalised electricity systems, where their use is driven by economic optimisation in a specific market context. However, battery degradation depends strongly on operational profile,…
Lithium ion batteries are attracting significant and growing interest, because their high energy and high power density render them an excellent option for energy storage, particularly in hybrid and electric vehicles. In this brief, a…
Ubiquitous use of lithium-ion batteries across multiple industries presents an opportunity to explore cost saving initiatives as the price to performance ratio continually decreases in a competitive environment. Manufacturers using…
Solid-state electrolytes have the potential to stabilize lithium metal anodes, which hold the promise to increase the energy density of lithium-ion batteries. However, lithium metal dendrites that occur locally at the solid-solid interface…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
Achieving rapid and stable energy storage in quantum batteries (QBs) remains a key challenge, particularly under strong system-environment coupling where non-Markovian effects become prominent. While most previous studies focus on weak…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…
Lithium-ion batteries (LIBs) of high energy density and light-weight design, have found wide applications in electronic devices and systems. Degradation mechanisms that caused by lithiation is a main challenging problem for LIBs with high…
Spinel-type LiNi0.5Mn1.5O4 (LNMO) is one of the most promising 5 V-class cathode materials for Li-ion batteries that can achieve high energy density and low production costs. However, in liquid electrolyte cells, the high voltage causes…
In this report, future performance demands of batteries for various vehicular applications are modeled. Vehicles ranging in size from electric bikes to heavy trucks are assessed using driving cycle data which allows key performance…
In today's modeling and analysis of electrochemical cycling of Li- and Na-ion batteries, an assumption is often made regarding the interphase that forms between the active material and liquid electrolyte at low potentials, the so-called…
Lithium-ion batteries (LIBs) are becoming an important energy storage solution to achieve carbon neutrality, but it remains challenging to characterise their internal states for the assurance of performance, durability and safety. This work…
Solid electrolytes for solid-state Li-ion batteries are stimulating considerable interest for next-generation energy storage applications. The Li$_7$La$_3$Zr$_2$O$_{12}$ garnet-type solid electrolyte has received appreciable attention as a…
Battery degradation, which is the reduction of performance over time, is one of the main roadblocks to the wide deployment of lithium-ion batteries. Physics-based models, such as those based on the Doyle-Fuller-Newman model, are invaluable…
The classical Poisson-Boltzmann (PB) theory of electrolytes assumes a dilute solution of point charges with mean-field electrostatic forces. Even for very dilute solutions, however, it predicts absurdly large ion concentrations (exceeding…