Related papers: Decoding lithium's subtle phase stability with a m…
We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110]…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
Recently reported structural complexity and superconducting transition in lithium under pressure has increased the interest in light alkalis, otherwise considered as simple metals and well known systems under normal conditions. In this work…
We analyse the behaviour of the linear phase of the Rayleigh-Taylor instability (RTI) in the presence of a foam. Such a problem may be relevant, for example, to some inertial confinement fusion (ICF) scenarios such as foams within the…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
Lattice mismatch can substantially impact the spatial organization of heterogeneous materials. We examine a simple model for lattice-mismatched solids over a broad range of temperature and composition, revealing both uniform and spatially…
Fast lithium transport across the solid-state electrolyte (SSE)/lithium metal anode interface is critical for high-performance all-solid-state batteries. Uncovering the complex lithium dynamics governed by diverse local environments in the…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
The current work is focused on the impact of the lithium stoichiometry on electrical conductivity, acoustic properties and high-temperature stability of single crystalline Li(Nb,Ta)O$_{3}$ at high temperatures. The crystals grown from…
Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium-metal-anodes for batteries with increased power densities. Nanoscale surface heterogeneities…
Quantum gases consisting of species with distinct quantum statistics, such as Bose-Fermi mixtures, can behave in a fundamentally different way than their unmixed constituents. This makes them an essential platform for studying emergent…
A porous electrode resulting from unregulated Li growth is the major cause of the low Coulombic efficiency and potential safety hazards of rechargeable Li metal batteries. Strategies aiming to achieve large granular Li deposits have been…
Accurate prediction of lattice thermal conductivity ($\kappa_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and…
Point defects introduce localized electronic states that critically affect carrier trapping, recombination, and transport in functional materials. The associated charge transition levels (CTLs) can depend on temperature, requiring accurate…
We investigate the influence of quantum effects on the dielectric and piezoelectric properties of barium titanate in its (low-temperature) rhombohedral phase, and show the strongly anharmonic character of this system even at low…
Intense ultrafast laser excitation can produce transient states of condensed matter that would otherwise be inaccessible. At high excitation level, the interatomic forces can be altered resulting in an unusual lattice dynamics. Here we…
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…
The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is revisited by using density functional theory. At finite…
In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries.…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…