Related papers: Fast ion diffusion, superionic conductivity and ph…
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 the temperature and pressure dependence of the structural and electronic properties of the iron pnictide superconductor BaFe2As2. We use density functional theory based Born-Oppenheimer molecular dynamics simulations to investigate…
Ultrasound velocity measurements were performed on a single crystal of spin-frustrated ferrite spinel ZnFe$_2$O$_4$ from 300 K down to 2 K. In this cubic crystal, all the symmetrically-independent elastic moduli exhibit softening with a…
The two-dimensional polymer structure and lattice dynamics of the superionic conductor Li4 C60 are investigated by neutron diffraction and spectroscopy. The peculiar bonding architecture of this compound is definitely confirmed through the…
We report a comprehensive investigation of the lattice dynamics of URu$_2$Si$_2$ as a function of temperature using Raman scattering, optical conductivity and inelastic neutron scattering measurements as well as theoretical {\it ab initio}…
Using Monte Carlo simulations we investigate some new aspects of the phase diagram and the behavior of the diffusion coefficient in an associating lattice gas (ALG) model on different regions of the phase diagram. The ALG model combines a…
Using the Kondo lattice model with classical spins in infinite dimension, magnetic phase transition in the perovskite-type $3d$ transition-metal oxide (La,Sr)MnO$_3$ is theoretically studied. On the Bethe lattice, the self-consistency…
We analyse the effects of applying an electric field on the critical temperature, Ts, at which superionicity appears in archetypal fast ion conductor CaF2 by means of molecular dynamics simulations. We find that the onset of superionicity…
We develop a phenomenological statistical model for dilute star matter at finite temperature, in which free nucleons are treated within a mean-field approximation and nuclei are considered to form a loosely interacting cluster gas. Its…
The properties of functional oxide heterostructures are strongly influenced by the physics governing their interfaces. Modern deposition techniques allow us to accurately engineer the interface physics through the growth of atomically…
Ion diffusion is important in a variety of applications, yet fundamental understanding of the diffusive process in solids is still missing, especially considering the interaction of lattice vibrations (phonons) and the mobile species. In…
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…
Atomic many-body phase transitions and quantum criticality have recently attracted much attention in non-standard optical lattices. Here we perform an experimental study of finite-temperature superfluid transition of bosonic atoms confined…
Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remarkable optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic X-ray scattering to study low-energy…
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the approximation of rigid ions and pair interactions (RIPI) using high-performance graphics processors (GPU). In this…