Related papers: Structure, diffusion and orientational freezing in…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
Broadband dielectric spectroscopy was used to study the molecular orientational dynamics of the glass-forming, thioether-linked cyanobiphenyl liquid crystal dimers. As was expected theoretically, two different relaxation processes that…
The thermal conductivity of some orientational glasses of protonated C2H5OH and deuterated C2D5OD ethanol, cyclic substances (cyclohexanol C6H11OH, cyanocyclohexane C6H11CN, cyclohexene C6H10), and freon 112 (CFCl2)2 have been analyzed in…
We present a detailed analysis of the ion hopping dynamics and the related nearby oxygen dynamics in a lithium meta silicate glass via molecular dynamics simulation. For this purpose we have developed numerical techniques to identify ion…
Densified silica can be obtained by different pressure and temperature paths and for different stress conditions, hydrostatic or including shear. The density is usually the macroscopic parameter used to characterize the different compressed…
Measurements of electrical resistivity ($\rho$), DC magnetization ($M$) and specific heat ($C$) have been performed on layered oxide Li$_x$CoO$_2$ (0.25$\leq$$x$$\leq$0.99) using single crystal specimens. The $\rho$ versus temperature ($T$)…
We develop a transferable machine learning model which predicts structural relaxation from amorphous supercooled liquid structures. The trained networks are able to predict dynamic heterogeneity across a broad range of temperatures and time…
We use molecular dynamics simulations and the Voronoi tessellation to study the geometrical modifications as a function of temperature in a model silica glass. The standard deviation of the cell volumes, which is a measure of the local…
We report on the results of molecular dynamics simulation (MD) studies of the classical two-dimensional electron crystal in the presence disorder. Our study is motivated by recent experiments on this system in modulation doped semiconductor…
Complementary Neutron Spin Echo and X-ray experiments and Molecular Dynamics simulations have been performed on difluorotetrachloroethane (CFCl2-CFCl2) glassy crystal. Static, single-molecule reorientational dynamics and collective dynamics…
The Arrhenius crossover temperature, $T_{A}$, corresponds to a thermodynamic state wherein the atomistic dynamics of a liquid becomes heterogeneous and cooperative; and the activation barrier of diffusion dynamics becomes…
X-ray and neutron powder diffraction data as a function of temperature are analyzed for the colossal dielectric constant material CaCu3Ti4O12. The local structure is studied using atomic pair distribution function analysis. No evidence is…
The crux of understanding the superconducting mechanism in pressurized Ruddlesden-Popper nickelates hinges on elucidating their structural phases. Under ambient conditions, the trilayer nickelate La4Ni3O10 stabilizes in a twinned monoclinic…
Lead-halide organic-inorganic perovskites consist of an inorganic host framework with an organic molecule occupying the interstitial space. The structure and dynamics of these materials have been heavily studied recently due to interest in…
In conventional glassformers at sufficiently short times and low enough temperatures, molecules are mutually caged by the intermolecular potential. The fluctuation and dissipation from motion of caged molecules when observed by elastic…
In an attempt to quantitatively characterize the recently observed slow dynamics in the isotropic and nematic phase of liquid crystals, we investigate the single-particle orientational dynamics of rodlike molecules across the…
We describe the behavior of an Ising model with orthogonal dynamics, where changes in energy and changes in alignment never occur during the same Monte Carlo (MC) step. This orthogonal Ising model (OIM) allows conservation of energy and…
Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and…
Using a modified Lennard-Jones model for elliptic particles and spherical impurities, we present results of molecular dynamics simulation in two dimensions. In one-component systems of elliptic particles, we find an orientation phase…
Metallic LiOsO$_3$ undergoes a continuous ferroelectric-like structural phase transition below $T_c$ = 140 K to realize a polar metal. To understand the microscopic interactions that drive this transition, we study its critical behavior…