Publication detail

Ab initio tensile tests of grain boundaries in the fcc crystals of Ni and Co with segregated sp-impurities

ČERNÝ, M. ŠESTÁK, P. ŘEHÁK, P. VŠIANSKÁ, M. ŠOB, M.

Original Title

Ab initio tensile tests of grain boundaries in the fcc crystals of Ni and Co with segregated sp-impurities

Type

journal article in Web of Science

Language

English

Original Abstract

Models of $\Sigma5(210)$ grain boundaries in crystals of fcc Ni and fcc Co with segregated sp-impurities (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb, and Te) have been subjected to ab initio computational tensile tests. Two models of deformation (rigid grain shift and uniaxial loading) have been considered and their results have been compared. The results reveal striking differences in predictions from the models. Poisson contraction included in the model of uniaxial loading remarkably reduces the computed strength values but, unlike the rigid grain shift, predicts an enhancement of the grain boundary strength due to the presence of impurities (particularly those segregated in interstitial positions). These different predictions are discussed in terms of the effect of transverse stresses on the computed strength values.

Keywords

theoretical strength; computational tensile test; grain boundary embrittlement; ab initio calculations

Authors

ČERNÝ, M.; ŠESTÁK, P.; ŘEHÁK, P.; VŠIANSKÁ, M.; ŠOB, M.

Released

4. 7. 2016

ISBN

0921-5093

Periodical

Materials Science and Engineering A

Year of study

669

Number

7

State

Swiss Confederation

Pages from

218

Pages to

225

Pages count

8

URL

http://www.sciencedirect.com/science/article/pii/S0921509316305998

BibTex

@article{BUT125180,
  author="Miroslav {Černý} and Petr {Šesták} and Petr {Řehák} and Monika {Všianská} and Mojmír {Šob}",
  title="Ab initio tensile tests of grain boundaries in the fcc crystals of Ni and Co with segregated sp-impurities",
  journal="Materials Science and Engineering A",
  year="2016",
  volume="669",
  number="7",
  pages="218--225",
  doi="10.1016/j.msea.2016.05.083",
  issn="0921-5093",
  url="http://www.sciencedirect.com/science/article/pii/S0921509316305998"
}