Detail publikace

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.

Originální název

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

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

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

Autoři

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

Vydáno

4. 7. 2016

ISSN

0921-5093

Periodikum

Materials Science and Engineering A

Ročník

669

Číslo

7

Stát

Švýcarská konfederace

Strany od

218

Strany do

225

Strany počet

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"
}