Structure and strength of <1 1 0 > tilt grain boundaries in bcc Fe: An atomistic study

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Structure and strength of <1 1 0 > tilt grain boundaries in bcc Fe: An atomistic study. / Terentyev, Dmitry; He, Xinfu; Serra, Anna; Kuriplach, Jan; Bonny, Giovanni (Peer reviewer).

In: Computational Materials Science, Vol. 49, No. 2, 01.08.2010, p. 419-429.

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Terentyev, D, He, X, Serra, A, Kuriplach, J & Bonny, G 2010, 'Structure and strength of <1 1 0 > tilt grain boundaries in bcc Fe: An atomistic study', Computational Materials Science, vol. 49, no. 2, pp. 419-429. https://doi.org/10.1016/j.commatsci.2010.05.033

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Terentyev, Dmitry ; He, Xinfu ; Serra, Anna ; Kuriplach, Jan ; Bonny, Giovanni. / Structure and strength of <1 1 0 > tilt grain boundaries in bcc Fe: An atomistic study. In: Computational Materials Science. 2010 ; Vol. 49, No. 2. pp. 419-429.

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@article{715543a6910c42eb947a4d0377dedbe2,
title = "Structure and strength of <1 1 0 > tilt grain boundaries in bcc Fe: An atomistic study",
abstract = "In this work we study a set of <1 1 0 > tilt grain boundaries (GB) with a misorientation angle varied from 26 to 141 degrees by applying atomistic calculations in alpha-Fe. A set of different interatomic potentials was used to deduce the most energetically favourable configurations, the gamma surface profile and sliding pathway. The uniaxial loading tests were performed by pulling apart two grains to calculate the separation energy profile, cleavage stress and to study the process of the formation of free surfaces during the simulated cleavage fracture. We show that the resistance of a grain boundary to slide is closely related to its structure. The results of the loading tests have shown that the cleavage fracture process may involve: (i) reconstruction of the surface and/or formation of two non-equivalent open surfaces; (ii) movement of the grain boundary front, which involves sliding and thus allows to accommodate the applied strain by plastic deformation.",
keywords = "IRON, IMPURITIES, METALS, CU",
author = "Dmitry Terentyev and Xinfu He and Anna Serra and Jan Kuriplach and Giovanni Bonny",
note = "Score = 10",
year = "2010",
month = "8",
day = "1",
doi = "10.1016/j.commatsci.2010.05.033",
language = "English",
volume = "49",
pages = "419--429",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
number = "2",

}

RIS - Download

TY - JOUR

T1 - Structure and strength of <1 1 0 > tilt grain boundaries in bcc Fe: An atomistic study

AU - Terentyev, Dmitry

AU - He, Xinfu

AU - Serra, Anna

AU - Kuriplach, Jan

A2 - Bonny, Giovanni

N1 - Score = 10

PY - 2010/8/1

Y1 - 2010/8/1

N2 - In this work we study a set of <1 1 0 > tilt grain boundaries (GB) with a misorientation angle varied from 26 to 141 degrees by applying atomistic calculations in alpha-Fe. A set of different interatomic potentials was used to deduce the most energetically favourable configurations, the gamma surface profile and sliding pathway. The uniaxial loading tests were performed by pulling apart two grains to calculate the separation energy profile, cleavage stress and to study the process of the formation of free surfaces during the simulated cleavage fracture. We show that the resistance of a grain boundary to slide is closely related to its structure. The results of the loading tests have shown that the cleavage fracture process may involve: (i) reconstruction of the surface and/or formation of two non-equivalent open surfaces; (ii) movement of the grain boundary front, which involves sliding and thus allows to accommodate the applied strain by plastic deformation.

AB - In this work we study a set of <1 1 0 > tilt grain boundaries (GB) with a misorientation angle varied from 26 to 141 degrees by applying atomistic calculations in alpha-Fe. A set of different interatomic potentials was used to deduce the most energetically favourable configurations, the gamma surface profile and sliding pathway. The uniaxial loading tests were performed by pulling apart two grains to calculate the separation energy profile, cleavage stress and to study the process of the formation of free surfaces during the simulated cleavage fracture. We show that the resistance of a grain boundary to slide is closely related to its structure. The results of the loading tests have shown that the cleavage fracture process may involve: (i) reconstruction of the surface and/or formation of two non-equivalent open surfaces; (ii) movement of the grain boundary front, which involves sliding and thus allows to accommodate the applied strain by plastic deformation.

KW - IRON

KW - IMPURITIES

KW - METALS

KW - CU

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_109973

UR - http://knowledgecentre.sckcen.be/so2/bibref/7531

U2 - 10.1016/j.commatsci.2010.05.033

DO - 10.1016/j.commatsci.2010.05.033

M3 - Article

VL - 49

SP - 419

EP - 429

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

IS - 2

ER -

ID: 342644