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Crack propagation in silica from reactive classical molecular dynamics simulations
Author(s) -
Rimsza Jessica M.,
Jones Reese E.,
Criscenti Louise J.
Publication year - 2018
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.15292
Subject(s) - fracture mechanics , fracture toughness , molecular dynamics , stress field , materials science , crack growth resistance curve , dissipation , mechanics , fracture (geology) , field (mathematics) , force field (fiction) , stress (linguistics) , composite material , crack closure , physics , chemistry , computational chemistry , thermodynamics , mathematics , quantum mechanics , finite element method , linguistics , philosophy , pure mathematics
Mechanistic insight into the process of crack growth can be obtained through molecular dynamics ( MD ) simulations. In this investigation of fracture propagation, a slit crack was introduced into an atomistic amorphous silica model and mode I stress was applied through far‐field loading until the crack propagates. Atomic displacements and forces and an Irving–Kirkwood method with a Lagrangian kernel estimator were used to calculate the J ‐integral of classical fracture mechanics around the crack tip. The resulting fracture toughness ( K IC ), 0.76 ± 0.16 MP a√m, agrees with experimental values. In addition, the stress fields and dissipation energies around the slit crack indicate the development of an inelastic region ~30Å in diameter. This is one of the first reports of K IC values obtained from up‐scaled atomic‐level energies and stresses through the J ‐integral. The application of the Reax FF classical MD force field in this study provides the basis for future research into crack growth in multicomponent oxides in a variety of environmental conditions.