Related papers: Decoding lithium's subtle phase stability with a m…
Advances in lithium-metal anodes have inspired interest in discovery of Li-free cathodes, most of which are natively found in their charged state. This is in contrast to today's commercial lithium-ion battery cathodes, which are more stable…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
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…
Accurate and reliable state of charge (SoC) estimation becomes increasingly important to provide a stable and efficient environment for Lithium-ion batteries (LiBs) powered devices. Most data-driven SoC models are built for a fixed ambient…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
We have built an atom interferometer and, by applying an electric field on one of the two interfering beams, we have measured the static electric polarizability of lithium with a 0.66 % uncertainty. Our experiment is similar to an…
Owing to their multiple applications, lithium ferrites are relevant materials for several emerging technologies. For instance, LiFeO2 has been spotted as an alternative cathode material in Li-ion batteries, while LiFe5O8 is the lowest…
We study the detection of a BCS transition within a sample of Lithium--6 atoms confined in a harmonic trap. Using the local density approximation we calculate the pair correlation function in the normal and superfluid state at zero…
Li ion diffusion is fundamentally a thermally activated ion hopping process. Recently, soft lattice, anharmonic phonon and paddlewheel mechanism have been proposed to potentially benefit the ion transport, while the understanding of…
We demonstrate a left-right asymmetry control of the photo\-electron angular distribution in multi\-photon ionization of Li atoms by a bichromatic laser field. By delaying the fundamental (780 nm) and its second harmonic relative to each…
We carefully investigated the storage of lithium in titania films on various substrates as a function of thickness. The experiments enable us to precisely separate contributions from bulk and boundary storage. The battery capacity…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
Thompson-Lampard type calculable capacitors (TLCC) serve as electrical capacitance standards, enabling the realization of the farad in the International System of Units (SI) with a combined uncertainty on the order of one part in $10^8$.…
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…
We investigate the electronic structure of americium (Am) across its four experimentally confirmed high-pressure phases Am-I (P63/mmc), Am-II (Fm-3m), Am-III (Fddd), and Am-IV (Pnma) up to 100 GPa, using density functional theory combined…
Alkalies are considered to be simple metals at ambient conditions. However, recently reported theoretical and experimental results have shown an unexpected and intriguing correlation between complex structures and an enhanced…
Lithium iron phosphate (LiFePO$_4$) is the prototypical two-phase battery material, whose complex patterns of lithium ion intercalation provide a testing ground for theories of electrochemical thermodynamics. Using a depth-averaged (a-b…
The equilibrium ground-state structure of LiNbO3 in the paraelectric and ferroelectric phases is fully optimized in a first-principles calculation using the full-potential linearized augmented plane wave method. The equilibrium volume, c/a…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…