相关论文: Lithium Diffusion in Li2X(X=O, S and Se): Ab-initi…

We report studies on the vibrational and elastic behavior of lithium oxide, Li2O around its superionic transition temperature. Phonon frequencies calculated using the ab-initio and empirical potential model are in excellent agreement with…

Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…

Cu2Se and Cu2S are excellent model systems of superionic conductors with large diffusion coefficients that have been reported to exhibit different solid-liquid-like Cu-ion diffusion. In this paper, we clarify the atomic dynamics of these…

LiNiO2 is a promising cathode material for Li-ion battery but its atomic and electronic structure is under debate. Indeed, two sets of Ni-O distances are identified from local structural probes that are related with either Jahn-Teller…

New inelastic X-ray scattering experiments have been performed in liquid lithium at two different temperatures: T=475 K (slightly above the melting point) and 600 K. Taking advantage of the absence of any kinematical restriction and…

Atomic vibrational dynamics in cuprite, Cu2O, was studied by inelastic neutron scattering and molecular dynamics (MD) simulations from 10 K to 900 K. Above 300 K, a diffuse inelastic intensity (DII) appeared, obscuring the high-energy…

Quasielastic neutron scattering (QENS) measurements combined with first principles based moleculardynamics calculations were conducted to study the dynamics of Li$^+$ ions in a solid-state electrolyte La$_{2/3-x}$Li$_{3x}$TiO$_{3}$ (LLTO)…

We report on investigations of phonons and lithium diffusion in LiAlO$_2$ based on inelastic neutron scattering (INS) measurements of the phonon density of states (DOS) in {\gamma}-LiAlO$_2$ from 473 K to 1073 K, complemented with ab-initio…

We have performed quasielastic and inelastic neutron scattering (QENS and INS) measurements from 300 K to 1173 K to investigate the Na-diffusion and underlying host dynamics in Na2Ti3O7. The QENS data show that the Na atoms undergo…

We have studied low-temperature magnetic properties as well as high-temperature lithium ion diffusion in the battery cathode materials LixNi1/3Co1/3Mn1/3O2 by the use of muon spin rotation/relaxation. Our data reveal that the samples enter…

We present the investigations on atomic dynamics and Li+ diffusion in crystalline and amorphous Li2Si2O5 using quasielastic (QENS) and inelastic neutron scattering (INS) studies supplemented by ab-initio molecular dynamics simulations…

We study superconductivity in the superionic phase of the clathrate hydride Li$_2$MgH$_{16}$, where hydrogen ions diffuse among the lattice formed by lithium and magnesium ions. By employing the stochastic path-integral approach, we…

Using direct atomic simulations, the vibration scattering time scales are characterized, and then the nature and the quantitative weight of thermal excitations are investigated in an example system Li2S from its amorphous solid state to its…

Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…

Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…

Ferroelectric phase transition in the semiconductor Sn2P2S6 single crystal has been studied by means of neutron scattering in the pressure-temperature range adjacent to the anticipated tricritical Lifshitz point (p=0.18GPa, T=296K). The…

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…

The metal to insulator transition in the charge transfer NiS{2-x}Se{x} compound has been investigated through infrared reflectivity. Measurements performed by applying pressure to pure NiS2 (lattice contraction) and by Se-alloying (lattice…

Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…

Inelastic neutron scattering measurements are presented which show the abrupt development of new oxygen lattice vibrations near the doping-induced metal-insulator transition in La(2-x)Sr(x)CuO(4). A direct correlation is established between…