Raman scattering and molecular dynamics investigation of lead metasilicate glass and supercooled liquid structures

Is the structural relaxation of glasses controlled by equilibrium shear viscosity?

“…We used samples of a PS glass previously obtained in our laboratory. The melting and casting procedure was described in reference, 48 and other studies on this particular batch of PS glass have been reported in references 50,51 . The glass‐transition temperature was measured by the onset of the glass–SCL transition of the differential scanning calorimetry (DSC, Netzsch 404 equipment) at a heating rate of 10 K min −1 , = 681 K. This particular composition was chosen because experimental values of isostructural viscosity 49 are available.…”

Compositional trends in surface enhanced diffusion in lead silicate glasses

“…The chosen interatomic potential was originally parameterized for PbSiO3 (i.e., x=50% in (PbO)x(SiO2)1-x) to generate the correct energy and length scales at the experimental density and zero pressure. [14] The potential reproduces most features of the neutron static-structure factor as well as vibrational density of states obtained using Raman spectroscopy for PbSiO3. [14] Here, we apply the interatomic potential to study three lead silicate compositions, with x=30%, 50% and 70%.…”

“…Classical molecular dynamics (MD) simulations employing a two-body interatomic potential [14] are used to study lead silicates in this work. The potential consists of four terms modelling the steric repulsion of the ions due to size effects, Coulomb interactions owing to charge transfer between the ions, charge-induced dipole attractions arising from the electronic polarizability of ions, and the van der Waals attraction.…”

Structure and disorder in Pb‐Na metasilicate (PbO:Na2O:2SiO2) glasses: A view from high‐resolution 17O solid‐state NMR

“…In binary PbO-SiO 2 glasses, the structure-property relations have been explored through detailed short-range structures using diverse experimental techniques [e.g., X-ray/neutron diffraction, [26][27][28][29] X-ray absorption spectroscopy (XAS), 9,30 X-ray photoelectron spectroscopy (XPS), [31][32][33][34] and solid-state nuclear magnetic resonance (NMR) 10,11,[35][36][37] ] and theoretical studies (e.g., molecular dynamics simulations). 30,[38][39][40][41] In contrast, the structural details of more complex Pb-bearing silicate glasses have not been fully explored. The PbO-Na 2 O-SiO 2 glasses are of particular interest because of their importance as a fundamental model system for multicomponent Pb-bearing silicate glasses, as well as their industrial applications (e.g., radiation shielding glasses 42,43 ).…”

“…Such a remarkable glass‐forming ability of Pb‐bearing silicate glasses and the slower dissolution behavior of Pb can be explained from the short‐range configurations around Pb and oxygens (e.g., 9,11,12,26 ). In binary PbO‐SiO 2 glasses, the structure‐property relations have been explored through detailed short‐range structures using diverse experimental techniques [e.g., X‐ray/neutron diffraction, 26‐29 X‐ray absorption spectroscopy (XAS), 9,30 X‐ray photoelectron spectroscopy (XPS), 31‐34 and solid‐state nuclear magnetic resonance (NMR) 10,11,35‐37 ] and theoretical studies (e.g., molecular dynamics simulations) 30,38‐41 . In contrast, the structural details of more complex Pb‐bearing silicate glasses have not been fully explored.…”