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The traditional concept of phase transitions has, in recent years, been widened in a number of interesting ways. The concept of a topological phase transition separating phases with a different ground state topology, rather than phases of…
Operando microscopy has unveiled key mechanistic insights in battery materials during early cycling, but long-term characterization to unveil material evolution, degradation, and failure remain limited. To address this gap, we develop a…
Quantitative description of reaction mechanisms in aqueous phase electrochemistry requires experimental characterization of local water structure at the electrode/aqueous interface and its evolution with changing potential. Gaining such…
Open many-body quantum systems can exhibit intriguing nonequilibrium phases of matter, such as time crystals. In these phases, the state of the system spontaneously breaks the time-translation symmetry of the dynamical generator, which…
We study the nonequilibrium dynamics of photoinduced phase transitions in charge ordered (CO) systems with a strong electron-lattice interaction and analyze the interplay between electrons, periodic lattice distortions, and a phonon thermal…
Hysteresis is a general phenomenon regularly observed in measurements of various materials properties such as magnetism, elasticity, capillary pressure, adsorption, battery voltage etc. Usually, the hysteretic behaviour is an intrinsic…
We present the first application of phase field modeling to electrochemistry. A free energy functional that includes the electrostatic effect of charged particles leads to rich interactions between concentration, electrostatic potential,…
Using first principles structure searching with density-functional theory (DFT) we identify a novel $Fm\bar{3}m$ phase of Cu$_2$P and two low-lying metastable structures, an $I\bar{4}3d$--Cu$_3$P phase, and a $Cm$--Cu$_3$P$_{11}$ phase. The…
The control of the dielectric and conductive properties of device-level systems is important for increasing the efficiency of energy- and information-related technologies. In some cases, such as neuromorphic computing, it is desirable to…
Electrolyte reduction products form the solid-electrolyte interphase (SEI) on negative electrodes of lithium-ion batteries. Even though this process practically stabilizes the electrode-electrolyte interface, it results in continued…
A self-consistent model for the simulation of Ge-rich Ge$_2$Sb$_2$Te$_5$ phase change memories is presented. Combining the multi-phase field model and a phase-aware electro-thermal solver, it reproduces the multi-physics behavior of the…
Predicting lithium-ion battery lifetime is one of the greatest unsolved problems in battery research right now. Recent years have witnessed a surge in lifetime prediction papers using physics-based, empirical, or data-driven models, most of…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
We couple the Leaky Membrane Model, which describes the diffusion and electromigration of ions in a homogenized porous medium of fixed background charge, with Butler-Volmer reaction kinetics for flat electrodes separated by such a medium in…
The rolling pad instability is caused by electromagnetic interactions in systems of horizontal layers with strongly different electric conductivities. We analyze the instability for a simplified model of a liquid metal battery (LMB), a…
Upon insertion and extraction of lithium, materials important for electrochemical energy storage can undergo changes in thermal conductivity (${\Lambda}$) and elastic modulus ($\it M$). These changes are attributed to evolution of the…
Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure prediction study combined with NMR calculations which gives us…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast amount of experimental efforts, the phase diagram that…
The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…