Related papers: Angular rigidity in tetrahedral network glasses
A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level…
This paper reports on a systematic first-principles molecular dynamics investigation of binary (TlO$_{0.5}$)$_{y}$-(TeO$_2$)$_{1-y}$ and ternary $(TiO$_{2}$)$_{x}$-(TlO$_{0.5}$)$_{y}$-(TeO$_2$)_{1-x-y}$ tellurite glasses. The obtained…
We report on the first local atomic structure study via the pair density function (PDF) analysis of neutron diffraction data and show a direct correlation of local coordinates to TC in the newly discovered superconducting FeSe1-xTex. The…
Oxide glasses with a network structure are omnipresent in daily life. Often, they are regarded as isotropic materials; however, structural anisotropy can be induced through processing in mechanical fields and leads to unique materials…
The purpose of this work is to study the change in the structure of the Ge-Se network upon doping with Ag. The total structure factor S(Q) for two samples has been measured by neutron diffraction using the two-axis diffractometer dedicated…
In order to design tougher materials, it is crucial to understand the relationship between their composition and their resistance to fracture. To this end, we investigate the fracture toughness of usual sodium silicate glasses (NS) and…
The existence of nanoscale ductility during the fracture of silicate glasses remains controversial. Here, based on molecular dynamics simulations coupled with topological constraint theory, we show that nano-ductility arises from the…
We report extensive Monte Carlo and event-driven molecular dynamics simulations of the fluid and liquid phase of a primitive model for silica recently introduced by Ford, Auerbach and Monson [J. Chem. Phys. 17, 8415 (2004)]. We evaluate the…
Silica is the paradigmatic network glass-former and understanding its response to pressure is essential for comprehending the mechanical properties of silica-based materials and the behavior of silicate melts in the Earth's interior. While…
In the framework of topological constraint theory, network glasses are classified as flexible, stressed--rigid, or isostatic if the number of atomic constraints is smaller, larger, or equal to the number of atomic degrees of freedom. Here,…
Classical molecular dynamics simulations are used to study the structure of densified germanium dioxide ($GeO_2$). It is found that the coordination number of germanium changes with increasing density (pressure) while pressure released…
Atomistic deformation simulations in the nominally elastic regime are performed for a model binary glass with strain rates as low as $10^{4}$/sec (corresponding to 0.01 shear strain per 1$\mu$sec). A robust elasticity is revealed that…
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous (a-)As$_2$S$_3$. The models range from one containing defects that are both chemical (homopolar…
Oxide glasses have the structure of disordered covalent networks that are accountable for their mechanical response. Identifying the topological phenomena of the elastic structural response, we statistically backpropagate local regions that…
The strengths of glasses are intricately linked to their atomic-level heterogeneity. Atomistic simulations are frequently used to investigate the statistical physics of this relationship, compensating for the limited spatiotemporal…
The relation between elasticity and yielding is investigated in a model polymer solid by Molecular-Dynamics simulations. By changing the bending stiffness of the chain and the bond length, semicrystalline and disordered glassy polymers -…
Topological constraint theory has enabled the successful prediction of glass properties over a wide range of compositions. In this study, a topological constraint model is constructed for alkaline earth vanadate glasses based on…
Plastic instabilities in amorphous materials are often studied using idealized models of binary mixtures that do not capture accurately molecular interactions and bonding present in real glasses. Here we study atomic scale plastic…
Entangled granular systems exhibit mechanical rigidity and resistance to deformation, reminiscent of cohesive materials, due to their reduced degrees of freedom and contact friction. A quantitative understanding of how classical granular…
Long term aging is studied on several families of chalcogenide glasses including the Ge-Se, As-Se, Ge-P-Se and Ge-As-Se systems. Special attention is given to the As-Se binary, a system that displays a rich variety of aging behavior…