First-principles study of lithium aluminosilicate glass scintillators.

Radiation sensors are an important enabling technology in several fields, such as medicine, scientific research, energy, defence, meteorology, and homeland security. Glass-based scintillators have been in use for more than 50 years and offer many benefits, including their ability to respond to different types of radiation, and to be readily formed into various shapes. There is, however, the prospect to develop new and improved glass scintillators, with low self-absorption, low refractive indices, and high radiative recombination rates.

The boson peak in silicate glasses: insight from molecular dynamics.

In the low-frequency regime, ≈1 THz, glasses show an anomalous excess in their vibrational density of states called the boson peak (BP). The origin of BP has been a subject of debate since its first discovery a few decades ago. Although BP has been the focus of numerous studies, no conclusive answers have been found about its origins, which remained elusive to date.

Atomic simulation of adsorption of SO pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study.

Due to the impact of toxic gases on human health, considerable interest has been shown in detecting noxious air pollutants, particularly sulfur dioxide (SO), both experimentally and theoretically. This work provides new insights into the adsorbing (SO) molecules on the surface of metal-oxide graphitic structures, i.e.

Structure-Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations.

Brillouin light scattering (BLS) spectroscopy and molecular dynamic (MD) simulations allowed the identification of a relationship between the elastic properties and the structure of K-containing glasses of formula (KO)-(SiO), having different KO concentrations. Excellent agreement was observed between experimental data and simulations. The peculiar elastic properties observed for these potassium silicate glasses have been extensively discussed in terms of structural and energetic features of the materials.