Related papers: A continuum, computational study of morphogenesis …
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
Spinel-type LiNi0.5Mn1.5O4 (LNMO) is one of the most promising 5 V-class cathode materials for Li-ion batteries that can achieve high energy density and low production costs. However, in liquid electrolyte cells, the high voltage causes…
Solid-state batteries (SSBs) can offer a paradigm shift in battery safety and energy density. Yet, the promise hinges on the ability to integrate high-performance electrodes with state-of-the-art solid electrolytes. For example, lithium…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Atomic interface engineering (AIE) is critical for advancing technologies in energy storage, catalysis, and microelectronics. In anode-less lithium metal batteries (ALLMBs), AIE is essential for controlling interfacial chemistry governing…
Development of energy storage technologies that can exhibit higher energy densities, better safety, and lower supply-chain constraints than the current state-of-the-art Li-ion batteries (LIBs) is crucial for our transition into sustainable…
The quest for safe high-energy batteries with "5V-class" cathodes and lithium metal anodes drives research into solid electrolytes. However, reasons for the large charge transfer resistances -- the major bottleneck of all-solid-state…
An analytical model for the evolution of the boundary of the new phase in transformations ruled by nucleation and growth is presented. Both homogeneous and heterogeneous nucleation have been considered: The former includes transformations…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
This work presents a comprehensive study on the aging behavior of 18650-type lithium-ion batteries, focusing on the uneven intercalation of lithium ions during fast charging processes. It introduces a novel approach using color visual…
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…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
Conducting polymer dendrite (CPD) morphogenesis is an electrochemical process that unlocks the potential to implement in materio evolving intelligence in electrical systems: As an electronic device experiences transient voltages in an…
Si-anodes have long been candidates thanks to an expected ten-fold increase in capacity compared to graphite. However, details of the mechanisms governing their degradation remain elusive, hindering science-guided development of long-lived…
In this work, we present a computational framework for coupled electro-chemo-(nonlinear) mechanics at the particle scale for solid-state batteries. The framework accounts for interfacial fracture between the active particles and solid…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
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…
The dynamics of sharp interfaces separating two non-hydrostatically stressed solids is analyzed using the idea that the rate of mass transport across the interface is proportional to the thermodynamic potential difference across the…
Layered LiMO2 (M = Ni, Co, Mn, and Al mixture) cathode materials used for Li-ion batteries are reputed to be highly reactive through their surface, where the chemistry changes rapidly when exposed to ambient air. However, conventional…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…