Related papers: First-principles Approaches to Simulate Lithiation…
As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential…
The abundance of Sodium (Na), its low-cost, and low reduction potential provide a lucrative inexpensive, safe, and environmentally benign alternative to Lithium Ion Batteries (LIBs). The significant challenges in advancing Sodium Ion…
Solid electrolytes are considered a potentially enabling component in rechargeable batteries that use lithium metal as the negative electrode, and thereby can safely access higher energy density than available with today's lithium ion…
Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…
As the design of single-component battery electrodes has matured, the battery industry has turned to hybrid electrodes with blends of two or more active materials to enhance battery performance. Leveraging the best properties of each…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a…
The penetration of dendrites in ceramic lithium conductors severely constrains the development of solid-state batteries (SSBs) while its nanoscopic origin remain unelucidated. We develop an in-situ nanoscale electrochemical characterization…
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…
Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure prediction study combined with NMR calculations which gives us…
This paper presents the current state of mathematical modelling of the electrochemical behaviour of lithium-ion batteries as they are charged and discharged. It reviews the models developed by Newman and co-workers, both in the cases of…
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature calls for characterization tools that provide operando and…
Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage, already nowadays powering many devices of our daily lives. Due to the inherent complexity of batteries and…
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…
Recently some critical problems and challenges have been exposed, hindering the development and practical application of SSLBs, such as the low room temperature ionic conductivity of solid electrolyte, the risk of short circuit caused by…
A general framework to study the mechanical behaviour of a cylindrical silicon anode particle in a lithium ion battery as it undergoes lithiation is presented. The two-way coupling between stress and concentration of lithium in silicon,…
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…
Developing sustainable battery electrode manufacturing methods is particularly pressing for alloying-type active materials, such as silicon, which often require additional energy-intensive and solvent-based processing to reinforce them with…
Volume expansion and elastic softening of Sn anode on lithiation result in mechanical degradation and pulverization of Sn, affecting the overall performance of Li-Sn batteries. It can however be overcome by using exotic high pressure…