Related papers: Deep Potential generation scheme and simulation pr…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
State-of-the-art AI deep potentials provide ab initio-quality results, but at a fraction of the computational cost of first-principles quantum mechanical calculations, such as density functional theory. In this work, we bring AI deep…
The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…
In this work a 1D finite volume based model using coupled meshes is introduced to capture potential and species distribution throughout the discharge process in a lithium bismuth liquid metal battery while neglecting hydrodynamic effects,…
Uncontrollable dendrites growth during electrochemical cycles leads to low Coulombic efficiency and critical safety issues in Li metal batteries. Hence, a comprehensive understanding of the dendrite formation mechanism is essential for…
Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
As the core determinant of lithium-ion battery performance, electrode materials play a crucial role in defining the battery's capacity, cycling stability, and durability. During charging and discharging, electrode materials undergo complex…
In recent years, promising deep learning based interatomic potential energy surface (PES) models have been proposed that can potentially allow us to perform molecular dynamics simulations for large scale systems with quantum accuracy.…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
Accurate prediction of the voltage of battery materials plays a pivotal role in the advancement of energy storage technologies and the rational design of high-performance cathode materials. In this work, we present a deep neural network…
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…
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…
Our study introduces a Generative AI method that employs a cooling-guided diffusion model to optimize the layout of battery cells, a crucial step for enhancing the cooling performance and efficiency of battery thermal management systems.…
The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…
Solid-state electrolytes with argyrodite structures, such as $\mathrm{Li_6PS_5Cl}$, have attracted considerable attention due to their superior safety compared to liquid electrolytes and higher ionic conductivity than other solid…
The optimization of the electrode manufacturing process is important for upscaling the application of Lithium Ion Batteries (LIBs) to cater for growing energy demand. In particular, LIB manufacturing is very important to be optimized…