Related papers: AI-Driven Phase Identification from X-ray Hyperspe…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…
Complex intermetallic materials known as MAX phases exhibit exceptional properties from both metals and ceramics, largely thanks to their nanolayered structure. With high-resolution scanning transmission electron microscopy supported by…
With the increasing diversity in material systems, ever-expanding number of analysis techniques, and the large capital costs of next generation instruments the ability to quickly and efficiently collect data in the electron microscope has…
The solid electrolyte interphase SEI critically dictates the cyclability and Coulombic efficiency of sodium-metal batteries, yet its dynamic formation mechanisms and atomic-scale evolution during electrochemical cycling remain elusive due…
The improvement of Li-ion battery performance requires development of models that capture the essential physics and chemistry in Li-ion battery electrode materials. In this paper a novel electrochemical phase-field model is presented that…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
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…
To study the electrochemical reaction on surfaces, phase interfaces, and crack surfaces in the lithium ion battery electrode particles, a phase-field model is developed, which describes fracture in large strains and anisotropic…
The manipulation and control of nanoscale magnetic spin textures is of rising interest as they are potential foundational units in next-generation computing paradigms. Achieving this requires a quantitative understanding of the spin texture…
We demonstrate high-resolution non-iterative holographic coherent diffraction imaging with hard X-rays using a novel phase-shifting reference, fabricated by atomic layer deposition to produce nanosharp 3D structure. The method surpasses the…
We use three dimensional time-dependent Schr\"odinger equation (3D--TDSE) to calculate angular electron momentum distributions and photoelectron spectra of atoms driven by spatially inhomogeneous fields. An example for such inhomogeneous…
Non-equilibrium defects often dictate macroscopic functional properties of materials. In intercalation hosts, widely used in rechargeable batteries, high-dimensional defects largely define reversibility and kinetics1,2,3,4. However,…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
Heterogeneous materials, crucial in various engineering applications, exhibit complex multiscale behavior, which challenges the effectiveness of traditional computational methods. In this work, we introduce the Micromechanics Transformer…
The availability of tera-byte scale experiment data calls for AI driven approaches which automatically discover scientific models from data. Nonetheless, significant challenges present in AI-driven scientific discovery: (i) The annotation…
Enabling lithium (Li)-ion batteries with higher energy densities, longer cycle life, and lower costs will underpin the widespread electrification of the transportation and large-scale energy storage industries. Nickel (Ni)-rich layered…
DNA is now firmly established as a versatile and robust platform for achieving synthetic nanostructures. While the folding of single molecules into complex structures is routinely achieved through engineering basepair sequences, much less…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
Advanced synchrotron radiation focusing down to a size of 300 nm has been used to visualize nanoscale phase separation in the K0.8Fe1.6Se2 superconducting system using scanning nanofocus single-crystal X-ray diffraction. The results show an…
Bottom-up production of semiconductor nanomaterials is often accompanied by inhomogeneity resulting in a spread in electronic properties which may be influenced by the nanoparticle geometry, crystal quality, stoichiometry or doping. Using…