Related papers: Behavior of Lithium Oxide at Superionic Transition…
In this work we present the results of an inelastic x-ray scattering experiment detailing the behavior of the transverse acoustic [110] phonon in BaFe2As2 as a function of temperature. When cooling through the structural transition…
The dynamic structure factor, S(Q,E), of liquid lithium (T=475 K) has been determined by inelastic x-ray scattering (IXS) in the momentum transfer region (Q = 1.4-110 nm-1). These data allow to observe how, in a simple liquid, a phonon-like…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
We propose a mechanism for liquid formation in strongly correlated lattice systems. The mechanism is based on an interplay between long-range attraction and superexchange processes. As an example, we study dipolar bosons in one-dimensional…
Tilted lattice potentials with periodic driving play a crucial role in the study of artificial gauge fields and topological phases with ultracold quantum gases. However, driving-induced heating and the growth of phonon modes restrict their…
We perform molecular dynamics simulations to study lithium dynamics in a model of LiPO$_3$ glass at temperatures below the glass transition. A straightforward analysis of the ionic trajectories shows that lithium diffusion results from…
Using a microscopic model of lattice vibrations in the STO(001) substrate, an additional 50 mev longitudinal optical (LO) interface mode is identified. The soft mode propagating mainly in the first TiO2 layer ("O chains") has stronger…
We develop an accurate interlayer pairwise potential derived from the \textit{ab-initio} calculations and investigate the thermal transport of silicene bilayers within the framework of equilibrium molecular dynamics simulations. The…
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
Layered two-dimensional materials like graphene are highly appealing for lithium battery applications owing to their high surface-volume ratios. However, a critical issue that limits their practical applications is the confined motion of…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
The interaction between soft optic and acoustic phonons was investigated for Sn2P2(Se0.28S0.72)6 proper uniaxial ferroelectrics by Brillouin scattering and ultrasonic pulse-echo techniques. The elastic softening of hypersound velocity of…
Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials. Superionic crystalline materials having a liquid-like conductivity {\sigma} are…
The electronic and vibrational properties of 2D materials are dramatically altered by the formation of a moir\'e superlattice. The lowest-energy phonon modes of the superlattice are two acoustic branches (called phasons) that describe the…
Numerical heat and mass transfer analysis of a configuration where a cool liquid hydrocarbon is suddenly introduced to a hotter gas at supercritical pressure shows that a well-defined phase equilibrium can be established before substantial…
We report the lattice dynamics of transition metal thin films by using the ultrafast electron diffraction. We observe a suppression of the diffraction intensity in a few picosecond after the photoexcitation, which is directly interpreted as…
Cation-disordered solids offer a rich chemical landscape where local coordination, lattice responses, and configurational disorder collectively, yet often implicitly, govern ion transport. In cation-disordered rocksalt oxides, Li+ diffusion…
Using the first-principles calculations, we report the existence of the single-layer (SL) di-titanium oxide Ti$_2$O (labeled as MOene) that constructs a novel family of MXene based on transition metal oxides. This MOene material strongly…
This paper discusses the mutual interactions between a thin flexible aluminum plate and supersonic flow using two-dimensional (2D) numerical simulations. Calculations are performed using an open source library, SU2, that solves partial…