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Ab initio prediction of environmental embrittlement at a crack tip in aluminum

R. J. Zamora, A. K. Nair, R. G. Hennig, and D. H. Warner
Phys. Rev. B 86, 060101(R) – Published 2 August 2012
Physics logo See Synopsis: Doing a Crack Job on Aluminum

Abstract

We report on ab initio predictions of environmental embrittlement in aluminum. We have used an atomistic-continuum multiscale framework to simulate the behavior of a loaded crack tip in the presence of oxygen and hydrogen. The multiscale simulations and subsequent analysis suggest that electronegative surface impurities can inhibit dislocation nucleation from a loaded crack tip, thus raising the likelihood for incremental brittle crack growth to occur during near-threshold fatigue. The metal-impurity bonding characteristics have been analyzed using a Bader charge transfer approximation, and the effect of this bond on the theoretical slip distribution has been investigated using a continuum Peierls model. The Peierls model, which is a function of the position dependent stacking fault energy along the slip plane, was used to estimate the effects of several common environmental impurities.

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  • Received 20 April 2012

DOI:https://doi.org/10.1103/PhysRevB.86.060101

©2012 American Physical Society

Synopsis

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Doing a Crack Job on Aluminum

Published 2 August 2012

Atomic simulations of aluminum show how charge transfer from surface impurities can accelerate the growth of a crack tip.

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Authors & Affiliations

R. J. Zamora1, A. K. Nair1, R. G. Hennig2, and D. H. Warner1

  • 1School of Civil and Environmental Engineering, Cornell University, Ithaca, New York 14853, USA
  • 2Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, USA

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Issue

Vol. 86, Iss. 6 — 1 August 2012

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