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Amorphous solid-state electrolytes (SSEs) offer unique advantages for next-generation batteries, but their rational design is hindered by an unclear structure-property relationship. This study establishes universal design principles through…

Materials Science · Physics 2026-02-24 Qifan Yang , Xiao Fu , Xuhe Gong , Jingchen Lian , Liqi Wang , Ruijuan Xiao , Yong-Sheng Hu , Hong Li

First-principles calculations of charged defects have become a cornerstone of research in semiconductors and insulators by providing insights into their fundamental physical properties. But current standard approach using the so-called…

Materials Science · Physics 2020-04-22 Jin Xiao , Kaike Yang , Dan Guo , Tao Shen , Jun-Wei Luo , Shu-Shen Li , Su-Huai Wei , Hui-Xiong Deng

Lithium-Sulfur batteries (LSBs) are believed to have a high potential for aerospace applications due to their high gravimetric energy density. However, despite decades of research and advances, they still suffer from poor rate capability…

Computational Physics · Physics 2026-05-19 Max Okraschevski , Torben Prill , Paul Maidl , Arnulf Latz , Timo Danner

Surfaces of ionic solids interacting with an ionic solution can build up charge by exchange of ions. The surface charge is compensated by a strip of excess charge at the border of the electrolyte forming an electric double layer. These…

Chemical Physics · Physics 2016-12-21 Chao Zhang , Michiel Sprik

Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…

Chemical Physics · Physics 2024-04-23 Franziska Kilchert , Max Schammer , Arnulf Latz , Birger Horstmann

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…

Chemical Physics · Physics 2023-06-06 Ferran Brosa Planella , W. Dhammika Widanage

The most promising solid electrolytes for all-solid-state Li batteries are oxide and sulfide ceramics. Current ceramic solid electrolytes are brittle and lack the toughness to withstand the mechanical stresses of repeated charge and…

Materials Science · Physics 2023-03-22 Anton Van der Ven , Robert M. McMeeking , Raphaële J. Clément , Krishna Garikipati

In this work, we present a computational framework for coupled electro-chemo-(nonlinear) mechanics at the particle scale for solid-state batteries. The framework accounts for interfacial fracture between the active particles and solid…

Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…

Liquid metal batteries (LMBs) are a promising alternative for large-scale stationary energy storage for renewable applications. Using high-abundance electrode materials such as Sodium and Zinc is highly desirable due to their low cost and…

Materials Science · Physics 2023-06-09 Omar E. Godinez-Brizuela , Carolina Duczek , Norbert Weber , Kristian E. Einarsrud

In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…

All-solid-state batteries (ASSBs) offer a promising route to safer batteries with superior energy density compared to conventional Li-ion batteries (LIBs). However, the design of the composite cathode and optimization of the underlying…

We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…

Computational Physics · Physics 2018-07-26 Zhenlin Wang , Krishna Garikipati

Manipulating the shape of nanoscale objects in a controllable fashion is at the heart of designing materials that act as building blocks for self-assembly or serve as targeted drug delivery carriers. Inducing shape deformations by…

Soft Condensed Matter · Physics 2014-09-15 Vikram Jadhao , Creighton K. Thomas , Monica Olvera de la Cruz

This paper is concerned with the analysis of effective thermomechanical properties of multi- layered materials of interest for solid oxide fuel cells (SOFC) and lithium ions batteries fabrication. The recently developed asymptotic…

Materials Science · Physics 2016-08-04 A. Bacigalupo , L. Morini , A. Piccolroaz

The recent geopolitical crisis resulted in a gas price surge. Although lithium-ion batteries represent the best available rechargeable battery technology, a significant energy and power density gap exists between LIBs and petrol/gasoline.…

Computational Engineering, Finance, and Science · Computer Science 2023-09-06 Dibakar Datta

The aim of this paper is to develop a stability theory and a numerical model for the three density-stratified electrically conductive liquid layers. Using regular perturbation methods to reduce the full 3d problem to the shallow layer…

Fluid Dynamics · Physics 2018-08-29 A. Tucs , V. Bojarevics , K. Pericleous

As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…

Numerical Analysis · Mathematics 2024-08-07 Raphael Schoof , Johannes Niermann , Alexander Dyck , Thomas Böhlke , Willy Dörfler

Zinc-air batteries offer large specific energy densities, while relying on abundant and non-toxic materials. In this paper, we present the first multi-dimensional simulations of zinc-air batteries. We refine our existing theory-based model…

Chemical Physics · Physics 2019-06-25 Tobias Schmitt , Tobias Arlt , Ingo Manke , Arnulf Latz , Birger Horstmann

In-orbit satellite REIMEI, developed by the Japan Aerospace Exploration Agency, has been relying on off-the-shelf Li-ion batteries since its launch in 2005. The performance and durability of Li-ion batteries is impacted by various…