Related papers: Direct ab initio MD simulation of silver ion diffu…
A comprehensive model of high-concentration phosphorus diffusion has been developed and simulation of phosphorus diffusion from a constant source (phosphosilicate glass) at a temperature of 890 Celsius degrees for 14.25 min. has been…
Temperature-controlled-growth of silver nanoclusters in soda glass matrix is investigated by low-frequency Raman scattering spectroscopy. Growth of the nanoclusters is ascribed to the diffusion-controlled precipitation of silver atoms due…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
A direct numerical simulation of many interacting ions in a Penning trap with a rotating wall is presented. The ion dynamics is modelled classically. Both axial and planar Doppler laser cooling are modeled using stochastic momentum impulses…
A theoretical treatment of deeply supercooled liquids is difficult because their properties emerge from spatial inhomogeneities that are self-induced, transient, and nanoscopic. I use computer simulations to analyse self-induced static and…
The bulk and surface dynamics of Cu50Zr50 metallic glass were studied using classical molecular dynamics (MD) simulations. As the alloy undergoes cooling, it passes through liquid, supercooled, and glassy states. While bulk dynamics showed…
We present a first-principles formalism for studying dynamical heterogeneities in glass forming liquids. Based on the Non-Equilibrium Self-Consistent Generalized Langevin Equation theory, we were able to describe the time-dependent local…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…
Samples of Ag$^+$/Na$^{+}$ ion-exchanged glass that have been subject to intense laser irradiation may develop novel optical properties, as a consequence of the formation of patterns of silver nanoparticles and other structures. Here, we…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
Cycling of a metallic glass between ambient and cryogenic temperatures can induce higher-energy states characteristic of glass formation on faster cooling. This rejuvenation, unexpected because it occurs at small macroscopic strains and…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
The synthesis of Ag nanoclusters in sodalime silicate glasses and silica was studied by optical absorption (OA) and electron spin resonance (ESR) experiments under both low (gamma-ray) and high (MeV ion) deposited energy density irradiation…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
The ionic conductivity of mixed alkali glasses exhibits a deep minimum as a function of the relative concentrations of the two alkali ions. To study this behaviour we consider a simple one-dimensional model for asymmetric diffusion of two…
The sol-gel technique was developed for preparation of silica glasses doped with europium and copper chalcogenide nanoparticles. A synthesis of copper compounds proceeded within the solid matrix at the different steps of the process, and…
An analysis of the dynamics is performed, of exactly solvable models for fragile and strong glasses, exploiting the partitioning of the free energy landscape in inherent structures. The results are compared with the exact solution of the…