Related papers: First-principles Approaches to Simulate Lithiation…
The properties of rechargeable lithium-ion batteries are determined by the electrochemical and kinetic properties of their constituent materials as well as by their underlying microstructure. Microstructural design can be leveraged to…
This article reviews the development of cathode materials for secondary lithium ion batteries since its inception with the introduction of lithium cobalt oxide in early 1980s. The time has passed and numerous cathode materials are designed…
Lithium (Li) metal anodes are essential for developing next-generation high-energy-density batteries. However, Li dendrite/whisker formation caused short-circuiting issue and short cycle life have prevented lithium metal from being viably…
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…
Dendrite formation during electrodeposition while charging lithium metal batteries compromises their safety. While high shear modulus solid-ion conductors (SICs) have been prioritized to resolve pressure-driven instabilities that lead to…
For a successful integration of silicon in high-capacity anodes of Li-ion batteries, its intrinsic capacity decay on cycling due to severe volume swelling should be minimized. In this work, Ni-Sn intermetallics are studied as buffering…
Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li+ flux during cycling. Over time, the overhang and the anode…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
Rechargeable lithium, sodium, and aluminum metal-based batteries are among the most versatile platform for high-energy, cost effective electrochemical energy storage. Non-uniform metal deposition and dendrite formation on the negative…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…
In this article, we derive and discuss a physics-based model for impedance spectroscopy of lithium batteries. Our model for electrochemical cells with planar electrodes takes into account the solid-electrolyte interphase (SEI) as porous…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
Crystalline to amorphous phase transformation during initial lithiation in (100) silicon-wafers is studied in an electrochemical cell with lithium metal as the counter and reference electrode. It is demonstrated that severe stress jumps…
Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can…
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…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
The development of silicon anodes to replace conventional graphite in efforts to increase energy densities of lithium-ion batteries has been largely impeded by poor interfacial stability against liquid electrolytes. Here, stable operation…