Related papers: Behavior of Lithium Oxide at Superionic Transition…
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
Selective optical excitation of a substrate lattice can drive phase changes across hetero-interfaces. This phenomenon is a non-equilibrium analogue of static strain control in heterostructures and may lead to new applications in optically…
We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…
Femtosecond laser excitation of solid-state systems creates non-equilibrium hot electrons that cool down by transferring their energy to other degrees of freedom and ultimately to lattice vibrations of the solid. By combining ab initio…
The high frequency dynamics of fluid oxygen have been investigated by Inelastic X-ray Scattering. In spite of the markedly supercritical conditions ($T\approx 2 T_c$, $P>10^2 P_c$), the sound velocity exceeds the hydrodynamic value of about…
The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
Nickelate materials offer diverse functionalities for energy and computing applications. Lithium nickel oxide (LiNiO$_2$) is an archetypal layered nickelate, but the electronic structure of this correlated material is not yet fully…
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…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
The investigation of the structural phase transition in the vicinity of the Curie temperature $T_c$ of LiNb$_{1-x}$Ta$_x$O$_3$ crystals is motivated by the expected combination of advantageous high-temperature properties of LiNbO$_3$ and…
The highest superconducting temperature T$_c$ observed in any elemental metal (Li with T$_c$ ~ 20 K at pressure P ~ 40 GPa) is shown to arise from critical (formally divergent) electron-phonon coupling to the transverse T$_1$ phonon branch…
The elastic constants of an unconventional superconductor, UTe$_2$, were investigated using ultrasound. In this paper, we report the elastic response of the normal state at temperatures down to 2 K and up to 14 T for $H \parallel b$ at…
Layered perovskite lithium yttrium titanate ($\rm LiYTiO_4$) has recently emerged as a promising low-potential, ultrahigh-rate intercalation-type anode material for lithium-ion batteries; however, its lattice dynamics and thermal transport…
The Bredig transition to the superionic phase indicated with the lambda-peak in Cp was highly expected for PuO2 as other actinide dioxides. However, least-square fit and local smoothing techniques applied to the experimental enthalpy data…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…
Lithium-intercalated layered transition-metal oxides, LixTMO2, brought about a paradigm change in rechargeable batteries in recent decades and show promise for use in memristors, a type of device for future neural computing and on-chip…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…