Network structure of Mo-oxide glasses

Network structure of Mo-oxide glasses

The structure of molybdate glasses have been investigated by neutron and highenergy X-ray diffraction coupled with Reverse Monte Carlo (RMC) simulation technique. From the modelling the partial atomic correlation functions gij(r), the coordination number distributions CNij and bond angle distributions have been revealed. For binary 90MoO310Nd2O3 glass composition the fraction of MoO4/MoO6 was 0...

Atomistic modeling to optimize composition and characterize structure of Ni-Zr-Mo metallic glasses.

An interatomic potential was constructed for the Ni-Zr-Mo ternary metal system with the newly proposed long-range empirical formulism, which has been verified to be applicable for fcc, hcp and bcc transition metals and their alloys. Applying the constructed potential, molecular dynamics simulations predict a hexagonal composition region within which metallic glass formation is energetically fav...

Expert Meeting on Structure and Vibrations in Oxide Glasses

Structure of Oxide Glasses through the First Principles Simulation of Vibrational Spectra Alfredo Pasquarello CSEA-ITP-SB-EPFL, Lausanne, Switzerland Using a density-functional framework, we investigate the vibrational spectra of disordered oxides to determine to what extent these spectra provide information about their structure. Our approach benefits from a recently developed technique which ...

Oxide glasses pdf

Microscopic theory of network glasses.

A theory of the glass transition of network liquids is developed using self-consistent phonon and liquid state approaches. The dynamical transition and entropy crisis characteristic of random first-order transitions are mapped as a function of the degree of bonding and density. Using a scaling relation for a soft-core model to crudely translate the densities into temperatures, theory predicts t...