相关论文: Modeling and Simulation of Chemo-Elasto-Plasticall…
Finite plasticity theories are still a subject of controversy and lively discussions. Among the approaches to finite elastoplasticity two became especially popular. The first, implemented in the commercial finite element codes, is based on…
The accumulation of plastic deformation and flow localization in amorphous alloys under periodic shear are investigated using molecular dynamics simulations. We study a well-annealed binary mixture of one million atoms subjected to…
Understanding the mechanical interplay between silicon anodes and their surrounding solid-electrolyte interphase (SEI) is essential to improve the next generation of lithium-ion batteries. We model and simulate a 2D elliptical silicon…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Asymmetric behaviors of capacitance and charging dynamics in the cathode and anode are general for nanoporous supercapacitors. Understanding this behavior is essential for the optimal design of supercapacitors. Herein, we perform…
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…
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,…
Lithium intercalated anatase used in Li-ion batteries has some special features: coexistence of Li-rich and Li-poor phases as well as two possible positions for Li ions in the oxygen tetrahedron. A theoretical description of the compound…
Ultrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power batteries. However, the charging/discharging…
Oxidative decomposition of organic-solvent-based liquid electrolytes at cathode material interfaces has been identified as a main reason for rapid capacity fade in high-voltage lithium ion batteries. The evolution of "cathode electrolyte…
We develop an energy-landscape based elasto-plastic model to understand the behaviour of amorphous solids under uniform and cyclic shear. Amorphous solids are modeled as being composed of mesoscopic sub-volumes, each of which may occupy…
Use of lithium as a surface coating in fusion devices improves plasma performance, but the change in wall properties affects the secondary electron emission properties of the material. Lithium oxidizes easily, which drives the emission…
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…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
Understanding how practical lithium storage capacity varies with charge-discharge rate is crucial for designing durable anode free lithium batteries. We examine the lithiation behavior of single element metal electrodes-Al (alloying), Mg…
We present a physics-based model that accurately predicts the performance of Medtronic's implantable medical device battery lithium/carbon monofluoride (CF$_x$) - silver vanadium oxide (SVO) under both low-rate background monitoring and…
Silicon is a promising candidate for negative electrodes due to its high theoretical specific capacity (~3579 mAh g-1) and low lithiation potential (~0.40 V vs Li). However, its practical applications in battery have been inhibited by the…
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…
Safe, all-solid-state lithium metal batteries enable high energy density applications, but suffer from instabilities during operation that lead to rough interfaces between the metal and electrolyte and subsequently cause void formation and…