Molecular dynamics studies of brittle fracture in vitreous silica: Review and recent progress

Research output: Contribution to journalArticle

80 Citations (Scopus)

Abstract

The dynamics of brittle fracture in vitreous silica has been a subject of many molecular dynamics (MD) simulations and experiments. A striking similarity between both simulations and experiments is the observation of nanoscale voids that eventually coalesce leading to failure. In this work, we review the above MD simulations and carry out further MD investigations using two variations of classical 2-body potentials. We study the effect of charge-transfer, an important aspect neglected by previous simulations. Further, we examine the growth of 'critical' voids and characterize regions surrounding the voids.

Original languageEnglish (US)
Pages (from-to)1532-1542
Number of pages11
JournalJournal of Non-Crystalline Solids
Volume351
Issue number18
DOIs
StatePublished - Jun 15 2005

Fingerprint

Brittle fracture
Fused silica
Molecular dynamics
molecular dynamics
silicon dioxide
voids
simulation
Computer simulation
Charge transfer
Experiments
charge transfer

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

@article{510851d2d1af467ba49aa920f70ac9e5,
title = "Molecular dynamics studies of brittle fracture in vitreous silica: Review and recent progress",
abstract = "The dynamics of brittle fracture in vitreous silica has been a subject of many molecular dynamics (MD) simulations and experiments. A striking similarity between both simulations and experiments is the observation of nanoscale voids that eventually coalesce leading to failure. In this work, we review the above MD simulations and carry out further MD investigations using two variations of classical 2-body potentials. We study the effect of charge-transfer, an important aspect neglected by previous simulations. Further, we examine the growth of 'critical' voids and characterize regions surrounding the voids.",
author = "Krishna Muralidharan and Simmons, {J. H.} and Deymier, {Pierre A} and Runge, {Keith A}",
year = "2005",
month = "6",
day = "15",
doi = "10.1016/j.jnoncrysol.2005.03.026",
language = "English (US)",
volume = "351",
pages = "1532--1542",
journal = "Journal of Non-Crystalline Solids",
issn = "0022-3093",
publisher = "Elsevier",
number = "18",

}

TY - JOUR

T1 - Molecular dynamics studies of brittle fracture in vitreous silica

T2 - Review and recent progress

AU - Muralidharan, Krishna

AU - Simmons, J. H.

AU - Deymier, Pierre A

AU - Runge, Keith A

PY - 2005/6/15

Y1 - 2005/6/15

N2 - The dynamics of brittle fracture in vitreous silica has been a subject of many molecular dynamics (MD) simulations and experiments. A striking similarity between both simulations and experiments is the observation of nanoscale voids that eventually coalesce leading to failure. In this work, we review the above MD simulations and carry out further MD investigations using two variations of classical 2-body potentials. We study the effect of charge-transfer, an important aspect neglected by previous simulations. Further, we examine the growth of 'critical' voids and characterize regions surrounding the voids.

AB - The dynamics of brittle fracture in vitreous silica has been a subject of many molecular dynamics (MD) simulations and experiments. A striking similarity between both simulations and experiments is the observation of nanoscale voids that eventually coalesce leading to failure. In this work, we review the above MD simulations and carry out further MD investigations using two variations of classical 2-body potentials. We study the effect of charge-transfer, an important aspect neglected by previous simulations. Further, we examine the growth of 'critical' voids and characterize regions surrounding the voids.

UR - http://www.scopus.com/inward/record.url?scp=19944402564&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=19944402564&partnerID=8YFLogxK

U2 - 10.1016/j.jnoncrysol.2005.03.026

DO - 10.1016/j.jnoncrysol.2005.03.026

M3 - Article

AN - SCOPUS:19944402564

VL - 351

SP - 1532

EP - 1542

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

SN - 0022-3093

IS - 18

ER -