Related papers: Decoding lithium's subtle phase stability with a m…
Electron ptychography provides highly sensitive, dose efficient phase images which can be corrected for aberrations after the data has been acquired. This is crucial when very precise quantification is required, such as with sensitivity to…
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…
Ultracold dilute gases provide ideal settings for measurements of atomic structure. Helium has an internal structure sufficiently simple to permit highly accurate predictions of its resonances and transition rates. Precise laser…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
Harnessing the power of low-dimensional materials in thermal applications calls for a solid understanding of the anomalous thermal properties of such systems. We analyze thermal conduction in one-dimensional systems by determining the…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Bound state properties of the four-electron lithium ion Li$^{-}$ in its ground $2^{2}S-$state and isotope-subsistuted ${}^{6}$Li$^{-}$ and ${}^{7}$Li$^{-}$ ions in their ground $2^1S-$state(s) are determined from the results of accurate,…
We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200$\,$GPa using methods for evolutionary crystal structure prediction and linear-response calculations for the electron-phonon coupling. Our…
The study focuses on NMC811, a promising material for high-capacity batteries, and investigates the challenges associated with its use, specifically the formation of the Cathode Electrolyte Interphase (CEI) layer due to chemical reactions.…
Optimization of the formation step in lithium-ion battery manufacturing is challenging due to limited physical understanding of solid electrolyte interphase formation and the long testing time (~100 days) for cells to reach the end of life.…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
Machine learning has been establishing its potential in multiple areas of condensed matter physics and materials science. Here we develop and use an unsupervised machine learning workflow within a framework of first-principles-based…
A quantum phase transition that was recently observed in a high-mobility silicon MOSFET is analyzed in terms of a scaling theory. The most striking characteristic of the transition is a divergence of the thermopower, according to an inverse…
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Teller (JT) distortions of Mn$^{3+}$, Mn migration, and phase…
Beyond active material intrinsic properties, the electrode manufacturing process is a crucial step to reach high energy density and long-life of Li-ion batteries. In particular, very high pressures are applied to the electrode during the…
The morphologies of crystalline lithium peroxide (Li2O2) discharge products in Li-O2 batteries have been shown to exhibit a dependency on subtle variations within the battery cell-operating environment including exposure to ambient air,…
We present a structural and magnetic study on two batches of polycrystalline LiNi$_{0.8}$Mn$_{0.1}$Co$_{0.1}$O$_2$ (commonly known as Li NMC 811), a Ni-rich Li ion battery cathode material, using elemental analysis, X-ray and neutron…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
The electron-phonon coupling and the corresponding energy exchange was investigated experimentally and by ab initio theory in non-equilibrium states of the free-electron metal aluminium. The temporal evolution of the atomic mean squared…