A comparison of ion scattering spectra and molecular dynamics simulations at the surface of silicate glasses

J. F. Kelso, C. G. Pantano, Steve Garofalini

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Molecular dynamics simulations are correlated with experimental ion scattering spectra to elucidate the surface structure and composition of fused silica and potassium trisilicate glass. The ion scattering spectra and molecular dynamics simulations both show that the oxygen atoms dominate the surface monolayer of fused silica. The ion scattering spectra of fracture surfaces of potassium trisilicate glass show a large potassium signal with little scattering signal from the oxygen or silicon atoms indicating a predominance of potassium in the surface monolayer. This local enrichment of potassium in the surface monolayer is due to their shielding of the charged silicate tetrahedra at the surface. This is also consistent with the simulations.

Original languageEnglish
JournalSurface Science
Volume134
Issue number3
DOIs
Publication statusPublished - Dec 1 1983

Fingerprint

Silicates
ion scattering
Potassium
Molecular dynamics
silicates
Scattering
Ions
potassium
molecular dynamics
Glass
glass
Computer simulation
Monolayers
Fused silica
simulation
Surface structure
oxygen atoms
Oxygen
Atoms
silicon dioxide

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

A comparison of ion scattering spectra and molecular dynamics simulations at the surface of silicate glasses. / Kelso, J. F.; Pantano, C. G.; Garofalini, Steve.

In: Surface Science, Vol. 134, No. 3, 01.12.1983.

Research output: Contribution to journalArticle

@article{d8984a88da5d444c8f59e4c762f66213,
title = "A comparison of ion scattering spectra and molecular dynamics simulations at the surface of silicate glasses",
abstract = "Molecular dynamics simulations are correlated with experimental ion scattering spectra to elucidate the surface structure and composition of fused silica and potassium trisilicate glass. The ion scattering spectra and molecular dynamics simulations both show that the oxygen atoms dominate the surface monolayer of fused silica. The ion scattering spectra of fracture surfaces of potassium trisilicate glass show a large potassium signal with little scattering signal from the oxygen or silicon atoms indicating a predominance of potassium in the surface monolayer. This local enrichment of potassium in the surface monolayer is due to their shielding of the charged silicate tetrahedra at the surface. This is also consistent with the simulations.",
author = "Kelso, {J. F.} and Pantano, {C. G.} and Steve Garofalini",
year = "1983",
month = "12",
day = "1",
doi = "10.1016/0039-6028(83)90057-2",
language = "English",
volume = "134",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier",
number = "3",

}

TY - JOUR

T1 - A comparison of ion scattering spectra and molecular dynamics simulations at the surface of silicate glasses

AU - Kelso, J. F.

AU - Pantano, C. G.

AU - Garofalini, Steve

PY - 1983/12/1

Y1 - 1983/12/1

N2 - Molecular dynamics simulations are correlated with experimental ion scattering spectra to elucidate the surface structure and composition of fused silica and potassium trisilicate glass. The ion scattering spectra and molecular dynamics simulations both show that the oxygen atoms dominate the surface monolayer of fused silica. The ion scattering spectra of fracture surfaces of potassium trisilicate glass show a large potassium signal with little scattering signal from the oxygen or silicon atoms indicating a predominance of potassium in the surface monolayer. This local enrichment of potassium in the surface monolayer is due to their shielding of the charged silicate tetrahedra at the surface. This is also consistent with the simulations.

AB - Molecular dynamics simulations are correlated with experimental ion scattering spectra to elucidate the surface structure and composition of fused silica and potassium trisilicate glass. The ion scattering spectra and molecular dynamics simulations both show that the oxygen atoms dominate the surface monolayer of fused silica. The ion scattering spectra of fracture surfaces of potassium trisilicate glass show a large potassium signal with little scattering signal from the oxygen or silicon atoms indicating a predominance of potassium in the surface monolayer. This local enrichment of potassium in the surface monolayer is due to their shielding of the charged silicate tetrahedra at the surface. This is also consistent with the simulations.

UR - http://www.scopus.com/inward/record.url?scp=0342880802&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0342880802&partnerID=8YFLogxK

U2 - 10.1016/0039-6028(83)90057-2

DO - 10.1016/0039-6028(83)90057-2

M3 - Article

AN - SCOPUS:0342880802

VL - 134

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 3

ER -