Evaluation of structural inhomogeneity by molecular dynamics method. Structural variation of silica glass

Yasuhiko Benino, K. Hirao, N. Soga

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations for silica glass and melt were carried out to evaluate the inhomogeneity of several structural units. This paper deals with the difference between the time and site variations of bond distances and bond angles, instead of treating MD model glass as a statistically averaged structure. The structural variation of local units, such as SiO bonds and bond angles, showed a characteristic dependence on the temperature; in particular the SiOSi bond angles were distributed from site to site as widely as the time fluctuation at about 3000 K. According to the comparison with the other structural parameters or the thermodynamic properties, they are proved to be a most suitable variable for recognizing the glass transition phenomenon. Using the molecular orbital calculations, the possibility of estimating the inhomogeneity of electronic states is discussed.

Original languageEnglish
Pages (from-to)22-30
Number of pages9
JournalJournal of Non-Crystalline Solids
Volume183
Issue number1-2
Publication statusPublished - Apr 1 1995
Externally publishedYes

Fingerprint

silica glass
Fused silica
Molecular dynamics
inhomogeneity
molecular dynamics
Orbital calculations
evaluation
Electronic states
Molecular orbitals
Glass transition
Dynamic models
Thermodynamic properties
glass
dynamic models
Glass
molecular orbitals
Computer simulation
estimating
thermodynamic properties
electronics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Chemistry
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites

Cite this

Evaluation of structural inhomogeneity by molecular dynamics method. Structural variation of silica glass. / Benino, Yasuhiko; Hirao, K.; Soga, N.

In: Journal of Non-Crystalline Solids, Vol. 183, No. 1-2, 01.04.1995, p. 22-30.

Research output: Contribution to journalArticle

@article{4177bff8be8048fa97cff75e87d54cb8,
title = "Evaluation of structural inhomogeneity by molecular dynamics method. Structural variation of silica glass",
abstract = "Molecular dynamics (MD) simulations for silica glass and melt were carried out to evaluate the inhomogeneity of several structural units. This paper deals with the difference between the time and site variations of bond distances and bond angles, instead of treating MD model glass as a statistically averaged structure. The structural variation of local units, such as SiO bonds and bond angles, showed a characteristic dependence on the temperature; in particular the SiOSi bond angles were distributed from site to site as widely as the time fluctuation at about 3000 K. According to the comparison with the other structural parameters or the thermodynamic properties, they are proved to be a most suitable variable for recognizing the glass transition phenomenon. Using the molecular orbital calculations, the possibility of estimating the inhomogeneity of electronic states is discussed.",
author = "Yasuhiko Benino and K. Hirao and N. Soga",
year = "1995",
month = "4",
day = "1",
language = "English",
volume = "183",
pages = "22--30",
journal = "Journal of Non-Crystalline Solids",
issn = "0022-3093",
publisher = "Elsevier",
number = "1-2",

}

TY - JOUR

T1 - Evaluation of structural inhomogeneity by molecular dynamics method. Structural variation of silica glass

AU - Benino, Yasuhiko

AU - Hirao, K.

AU - Soga, N.

PY - 1995/4/1

Y1 - 1995/4/1

N2 - Molecular dynamics (MD) simulations for silica glass and melt were carried out to evaluate the inhomogeneity of several structural units. This paper deals with the difference between the time and site variations of bond distances and bond angles, instead of treating MD model glass as a statistically averaged structure. The structural variation of local units, such as SiO bonds and bond angles, showed a characteristic dependence on the temperature; in particular the SiOSi bond angles were distributed from site to site as widely as the time fluctuation at about 3000 K. According to the comparison with the other structural parameters or the thermodynamic properties, they are proved to be a most suitable variable for recognizing the glass transition phenomenon. Using the molecular orbital calculations, the possibility of estimating the inhomogeneity of electronic states is discussed.

AB - Molecular dynamics (MD) simulations for silica glass and melt were carried out to evaluate the inhomogeneity of several structural units. This paper deals with the difference between the time and site variations of bond distances and bond angles, instead of treating MD model glass as a statistically averaged structure. The structural variation of local units, such as SiO bonds and bond angles, showed a characteristic dependence on the temperature; in particular the SiOSi bond angles were distributed from site to site as widely as the time fluctuation at about 3000 K. According to the comparison with the other structural parameters or the thermodynamic properties, they are proved to be a most suitable variable for recognizing the glass transition phenomenon. Using the molecular orbital calculations, the possibility of estimating the inhomogeneity of electronic states is discussed.

UR - http://www.scopus.com/inward/record.url?scp=0001937684&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001937684&partnerID=8YFLogxK

M3 - Article

VL - 183

SP - 22

EP - 30

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

SN - 0022-3093

IS - 1-2

ER -