Related papers: Angular rigidity in tetrahedral network glasses
We carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X=S, Se, Te) membranes, in their 2H and 1T phases, within the…
Lattice relaxation in twistronic bilayers with close lattice parameters and almost perfect crystallographic alignment of the layers results in the transformation of moir\'e pattern into a sequence of preferential stacking domains and domain…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
The 'rigid unit mode' (RUM) model requires unit blocks, in our case tetrahedra of SiO_4 groups, to be rigid within first order of the displacements of the O-ions. The wave-vectors of the lattice vibrations, which obey this rigidity, are…
We perform thorough molecular-dynamics simulations to compare elasticity and yielding of atomic crystals and model semicrystalline polymers, the latter characterized by very similar positional ordering with respect to atomic crystals and…
Here we show that the 2.80(8) {\mu}B/Fe block antiferromagnetic order of BaFe2Se3 transforms into stripe antiferromagnetic order in KFe2Se3 with a decrease in moment to 2.1(1) {\mu}B/Fe. This reduction is larger than expected from the…
Electrical conductivity of dry, slow cooled (AgPO$_3$)$_{1-x}$(AgI)$_x$ glasses is examined as a function of temperature, frequency and glass composition. From these data compositional trends in activation energy for conductivity E$_A$(x),…
Recent experiments provide evidence for density variations along shear bands (SB) in metallic glasses with a length scale of a few hundreds nanometers. Via molecular dynamics simulations of a generic binary glass model, here we show that…
We use dynamic light scattering and computer simulations to study equilibrium dynamics and dynamic heterogeneity in concentrated suspensions of colloidal hard spheres. Our study covers an unprecedented density range and spans seven decades…
We examined dynamic heterogeneity in a model tetrahedral network glass-forming liquid. We used four-point correlation functions to extract dynamic correlation lengths xi_4^a(t) and susceptibilities chi_4^a(t) corresponding to structural…
We measure the pressure dependence of the electrical resistivity and the crystal structure of iron superconductor Sr2VO3FeAs. Below ~10 GPa the structure compresses but remains undeformed, with regular FeAs4 tetrahedrons, and a constant Tc.…
We reassess the modeling of amorphous silica bilayers as a two-dimensional classical system whose particles interact with an effective pairwise potential. We show that it is possible to reparameterize the potential developed by Roy, Heyde,…
We study snapping and shaky polyhedra which consist of antiprismatic skeletons covered by polyhedral belts composed of triangular faces only. In detail, we generalize Wunderlich's trisymmetric sandglass polyhedron in analogy to the…
Though extensively studied, hardness, defined as the resistance of a material to deformation, still remains a challenging issue for a formal theoretical description due to its inherent mechanical complexity. The widely applied Teter's…
Atomic scale computer simulations on structures and photo induced volume changes of flatly and obliquely deposited amorphous selenium films have been carried out in order to understand how the properties of chalcogenide glasses are…
Although (103) is a stable nominal orientation for both silicon and germanium, experimental observations revealed that in the case of silicon this surface remains disordered on an atomic scale even after careful annealing. We report here a…
The Random First Order Transition (RFOT) theory of glasses provides a unified framework for explaining the observed correlations of the kinetic and thermodynamic behaviors of glass-forming liquids having a wide variety of chemical…
We report the results of experimental investigations on structural, magnetic, resistivity, caloric properties of Fe$_2$RhZ (Z=Si,Ge) along with \textit{ab-initio} band structure calculations using first principle simulations. Both these…
A quantitative understanding of the microscopic constraints which underlie a well relaxed glassy structure is the key to developing a microscopic theory of structural evolution and plasticity for the amorphous solid. Here we demonstrate the…
Iron-chalcogenide superconductors display rich phenomena caused by orbital-dependent band shifts and electronic correlations. Additionally, they are potential candidates for topological superconductivity due to the band inversion between…