Related papers: Structure, diffusion and orientational freezing in…
We report a detailed computational study by Brownian Dynamics simulations of the structure and dynamics of a liquid of patchy particles which develops an amorphous tetrahedral network upon decreasing temperature. The highly directional…
CoSeO$_4$ has a structure consisting of edge-sharing chains of Co$^{2+}$ octahedra which are held together by SeO$_4^{2-}$ tetrahedra via shared oxygen atoms at the edges of the octahedra. DC magnetization measurements indicate a transition…
Mode coupling theory (MCT) has been successful in explaining the observed sequence of time relaxations in dense fluids. Previous expositions of this theory showing this sequence have required the existence of an ideal glass transition…
Transmission electron microscopy studies of [110] and [111] oriented FeCr_2S_4 single crystals at different temperatures reveal a structural transition at low temperatures indicating a cubic-to-triclinic symmetry reduction within…
A molecular dynamics simulation of water confined in a silica pore is performed in order to compare it with recent experimental results on water confined in porous Vycor glass at room temperature. A cylindrical pore of 40 A is created…
LiCu_2O_2 single crystals were studied in the temperature range 300-1100 K by means of heating-cooling curves of differential thermal analysis (DTA), thermogravimetry (TG), X-ray powder diffraction and electrical measurements. A reversible…
The melting process of the orbital order in Pr0.5Ca0.5MnO3 single crystal has been studied in detail as a function of temperature by neutron diffraction. It is demonstrated that a commensurate-incommensurate (C-IC) transition of the orbital…
We use molecular dynamics computer simulations to investigate a critical temperature T_c for a dynamical glass transition as proposed by the mode-coupling theory (MCT) of dense liquids in a glass forming Ni_{0.8}Zr_{0.2}-system. The…
We use inelastic neutron scattering and molecular dynamics simulation to investigate the interplay between the structure and the fast sodium ion diffusion in various sodium silicates. With increasing temperature and decreasing density the…
The progress in understanding the behavior of glassy mixed ionic conductors within the concept of the defect model for the mixed mobile ion effect (V. Belostotsky, J. Non-Cryst. Solids 353 (2007) 1078) is reported. It is shown that in a…
Orientational relaxation (OR) in a viscous, glassy liquid is investigated by carrying out extensive NPT molecular dynamics simulations of isolated ellipsoids in a glass forming binary mixture. Near the glass transition, the OR occurs mainly…
Resistivity, magnetic susceptibility, neutron scattering and x-ray crystallography measurements were used to study the evolution of magnetic order and crystallographic structure in single-crystal samples of the Ba1-xSrxFe2As2 and…
The interplay between the structural relaxation and the rheological response of a binary LJ glass former is studied via MD simulations. In the quiescent state, the model is well known for its sluggish dynamics and a two step relaxation of…
Around a glass transition, the dynamics of a supercooled liquid dramatically slow down, exhibited by caging of particles, while the structural changes remain subtle. In alternative to recent machine learning studies searching for structural…
In hybrid improper ferroelectric systems, polarization arises from the onset of successive nonpolar lattice modes. In this work, measurements and modeling were performed to determine the spatial symmetries of the phases involved in the…
We investigate the dynamics of a fluid of dipolar hard spheres in its liquid and glassy phase, with emphasis on the microscopic time or frequency regime. This system shows rather different glass transition scenarios related to its rich…
Molecular Dynamics simulations have been performed on the orientationally disordered crystal chloroadamantane: a model system where dynamics are almost completely controlled by rotations. A critical temperature T_c = 225 K as predicted by…
Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…
A percolation model is proposed to explain the structural phase transitions found in Li$_{1-x}$H$_x$IO$_3$ mixed crystals as a function of the concentration parameter $x$. The percolation thresholds are obtained from Monte Carlo simulations…
We report on the low temperature behaviour of the colloidal electrolyte by means of Molecular Dynamics simulations, where the electrostatic interactions were modeled using effective screened interactions. As in previous works, we have found…