Atomistic modeling of micromechanisms and T-stress effects in fracture of iron

Evolution of a penny-shaped crack in the (1 1 0)-plane of a pure bcc iron crystal loaded in mode I. ▪ In this paper we explore a possible method to couple atomistic modeling of initiation of fracture in iron with displacement constraints taken from continuum considerations. Molecular dynamics is use...

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Bibliographic Details
Published inEngineering fracture mechanics Vol. 79; pp. 180 - 190
Main Authors Ersland, C.H., Thaulow, C., Vatne, I.R., Østby, E.
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 2012
Subjects
Atomistic modeling
Dislocations
Fracture
Iron
T-stress
Fracture
Iron
Atomistic modeling
T-stress
Dislocations
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Summary:Evolution of a penny-shaped crack in the (1 1 0)-plane of a pure bcc iron crystal loaded in mode I. ▪ In this paper we explore a possible method to couple atomistic modeling of initiation of fracture in iron with displacement constraints taken from continuum considerations. Molecular dynamics is used to examine the effect of a penny-shaped crack, and the quasicontinuum method is used as a platform for performing multiscale analysis. The modified boundary layer approach enables us to examine the influence of constraint (geometry, crack size and mode of loading) on the fracture mechanisms by changing the T-stress (the constant term in the stress series expansion). The results are discussed in relation to how constraint influences upon the crack initiation toughness.
ISSN:0013-7944
1873-7315
DOI:10.1016/j.engfracmech.2011.10.012