Related papers: The static structure factor of amorphous silicon a…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
Current understanding of thermal rectification asserts that the rectification ratio (R), which measures the relative heat flux between two ends of a nanostructure, is determined by its geometric asymmetry. The higher the asymmetry, the…
Quantum effects on the atom delocalization in amorphous silicon have been studied by path-integral Monte Carlo simulations from 30 to 800 K. The quantum delocalization is appreciable vs. topological disorder, as seen from structural…
We investigate anomalies in liquid silica with molecular dynamics simulations and present evidence for a fragile-to-strong transition at around 3100 K-3300 K. To this purpose, we studied the structure and dynamical properties of silica over…
Specific heat measurements from 2 to 300 K of hydrogenated amorphous silicon prepared by hot-wire chemical vapor deposition show a large excess specific heat at low temperature, significantly larger than the Debye specific heat calculated…
We report neutron scattering measurements of the structural correlations associated with the apparent relaxor transition in K$_{1-x}$Li$_x$TaO$_3$ for $x=0.02$ (KLT(0.02)). This compound displays a broad and frequency-dependent peak in the…
Spectra of thermal fluctuations of a wide range of interfaces, from liquid/air, viscoelastic material/air, liquid/liquid, to liquid/viscoelastic material interfaces, were measured over 100 Hz to 10 MHz frequency range. The obtained spectra…
The incoherent approximation for the determination of the vibrational density of states of glasses from inelastic neutron or x-ray scattering data is extended to treat the coherent scattering. The method is applied to new room temperature…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Two solid phases of cyclohexane have been investigated over a temperature range spanning 13 to 266 K on a powdered, perdeuterated sample using neutron total scattering. Phase II has an ordered structure (C2/c) that forms below 186 K.…
We investigate the large-scale structure of amorphous ices and transitions between their different forms by quantifying their large-scale density fluctuations. Specifically, we simulate the isothermal compression of low-density amorphous…
We report on the production of ordered assemblies of silicon nanostructures by means of irradiation of a Si(100) substrate with 1.2 keV Ar ions at normal incidence. Atomic Force and High-Resolution Transmission Electron microscopies show…
This paper summarizes the properties of strongly correlating liquids, i.e., liquids with strong correlations between virial and potential energy equilibrium fluctuations at constant volume. We proceed to focus on the experimental…
Internal friction and speed of sound of a-SiO(2) was measured above 6 mK using a torsional oscillator at 90 kHz, controlling for thermal decoupling, non-linear effects, and clamping losses. Strain amplitudes e(A) = 10^{-8} mark the…
Combining high-temperature expansions with the recursion method and quantum Monte Carlo simulations with the maximum entropy method, we study the dynamics of the spin-1/2 Heisenberg chain at temperatures above and below the coupling J. By…
The fragility of a glassforming liquid characterizes how rapidly its relaxation dynamics slow down with cooling. The viscosity of strong liquids follows an Arrhenius law with a temperature-independent barrier height to rearrangements…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of normal liquid $^3$He without any nodal constraints. This allows us to study the effects of temperature on different structural properties like the…
The deposition of one silicon monolayer on the silver (111) substrate in the temperature range 150-300$^\circ$C, gives rise to a mix of (4$\times$4), ($2\sqrt{3}\times 2\sqrt{3}$)R30$^\circ$ and ($\sqrt{13}\times\sqrt{13}$)R13.9$^\circ$…