Related papers: Angular rigidity in tetrahedral network glasses
Amorphous silica density at ambient pressure is known to depend on thermal history (through the quenching rate) but also, at room temperature, on the maximum pressure applied in the past. Here we show that beyond density, a mechanical…
Glasses are ubiquitous amorphous solids that remain one of the big mysteries in condensed matter. Despite the vast body of literature on glasses, a unifying approach to link the structure and dynamics of glasses is still missing. A growing…
We investigate the physical properties and electronic structure of BaFe2-{\delta}Se3 crystals, which were grown out of tellurium flux. The crystal structure of the compound, an iron-deficient derivative of the ThCr2Si2-type, is built upon…
We propose a general formalism to characterize orientational frustration of smectic liquid crystals in confinement by interpreting the emerging networks of grain boundaries as objects with a topological charge. In a formal idealization,…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
We analyze the dependence of relative proportion of various characteristic clusters in binary alcali-borate glasses on modifier's concentration $x$. A pure $B_2O_3$ glass contains a huge amount of boroxol rings and some amount of boron…
Liquid crystals formed of bent-core molecules are exotic materials that exhibit the twist-bend nematic phase. This arises when an energetic preference for nonzero local bend distortion is accommodated via twist in the texture, resulting in…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
We investigate wrinkling of two-dimensional random and triangular semiflexible polymer networks under shear. Both types of semiflexible networks exhibit wrinkling above a small critical shear angle, which scales with an exponent of the…
This study investigates the probability of threading in star catenanes under good solvent conditions using molecular dynamics simulations, emphasizing the influence of ring rigidity. Threading in these systems arises from the interplay…
The intrinsic nature of glass states and glass transitions at the atomic scale remain a fundamental open question in condensed-matter physics and materials science. By combining femtosecond electron diffraction with time-dependent…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…
Understanding how topological constraints affect the dynamics of polymers in solution is at the basis of any polymer theory and it is particularly needed for melts of rings. These polymers fold as crumpled and space-filling objects and,…
The synergetic approach proposed here is based on characteristic instability of chemical bonding in the form of the bond wave considered as the spatiotemporal correlation between the elementary acts of bond exchange. In frames of the model,…
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…
Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While traditional entropic network models can be fit to the total stress, their underlying assumptions are inconsistent with simulation results.…
Three properties of the Edwards-Anderson model with mobile bonds are investigated which are characteristic of kinetic glasses. First is two-time relaxation in aged systems, where a significant difference is observed between spin and bond…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to…
The complex theoretical and experimental studies of the band structure and the optical functions of the Cu2CdGeSe4 quaternary crystals are reported. The benchmark band structure calculations were performed using the first-principles…