Abstract
Molecular dynamics computer simulations were used to study surfaces of pure silica glass. The potentials used here were those previously established to model bulk silica and have been extended to study surface relaxation in a perfect vacuum. A large number of surfaces were made using different starting configurations; system sizes, and cooling procedures. Following 'fracture', many broken bonds rearranged in response to the changes in the net forces in the surface region. After this reconstruction, the simulations showed the expected general features observed experimentally, such as a prevalence of oxygen atoms at the outermost surface, non-bridging oxygens, and strained siloxane bonds. The computer simulation technique used here adequately reproduces many of the structural and dynamic characteristics of silica glass surfaces.
| Original language | English |
|---|---|
| Title of host publication | Materials Research Society Symposia Proceedings |
| Publisher | Materials Research Soc |
| Pages | 29-37 |
| Number of pages | 9 |
| Volume | 61 |
| ISBN (Print) | 093183726X |
| Publication status | Published - 1986 |
Fingerprint
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
Cite this
SURFACE STRUCTURE OF SILICA GLASSES BY MOLECULAR DYNAMICS SIMULATIONS. / Levine, S. M.; Garofalini, Steve.
Materials Research Society Symposia Proceedings. Vol. 61 Materials Research Soc, 1986. p. 29-37.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - SURFACE STRUCTURE OF SILICA GLASSES BY MOLECULAR DYNAMICS SIMULATIONS.
AU - Levine, S. M.
AU - Garofalini, Steve
PY - 1986
Y1 - 1986
N2 - Molecular dynamics computer simulations were used to study surfaces of pure silica glass. The potentials used here were those previously established to model bulk silica and have been extended to study surface relaxation in a perfect vacuum. A large number of surfaces were made using different starting configurations; system sizes, and cooling procedures. Following 'fracture', many broken bonds rearranged in response to the changes in the net forces in the surface region. After this reconstruction, the simulations showed the expected general features observed experimentally, such as a prevalence of oxygen atoms at the outermost surface, non-bridging oxygens, and strained siloxane bonds. The computer simulation technique used here adequately reproduces many of the structural and dynamic characteristics of silica glass surfaces.
AB - Molecular dynamics computer simulations were used to study surfaces of pure silica glass. The potentials used here were those previously established to model bulk silica and have been extended to study surface relaxation in a perfect vacuum. A large number of surfaces were made using different starting configurations; system sizes, and cooling procedures. Following 'fracture', many broken bonds rearranged in response to the changes in the net forces in the surface region. After this reconstruction, the simulations showed the expected general features observed experimentally, such as a prevalence of oxygen atoms at the outermost surface, non-bridging oxygens, and strained siloxane bonds. The computer simulation technique used here adequately reproduces many of the structural and dynamic characteristics of silica glass surfaces.
UR - http://www.scopus.com/inward/record.url?scp=0022926957&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0022926957&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:0022926957
SN - 093183726X
VL - 61
SP - 29
EP - 37
BT - Materials Research Society Symposia Proceedings
PB - Materials Research Soc
ER -