Lubricant effect of copper nanoclusters on the dislocation core in αFe

Zhengzheng Chen, Nicholas Kioussis, Nasr Ghoniem, and Tadashi Hasebe
Phys. Rev. B 77, 014103 – Published 18 January 2008

Abstract

Ab initio based calculations reveal that Cu nanoclusters in αFe dramatically alter the core structure of a screw dislocation from nonpolarized in pure Fe to polarized. Complementary corroborative atomistic simulations using empirical interatomic potentials reveal that the Cu nanoprecipitate substantially enhances the edge component, which is in agreement with experiment. The core path under shear stress exhibits a stablemetastablestable transition. In contrast, Cr clusters do not change the core polarization and increase the Peierls stress, thus hardening Fe. The origin in electronic structure of the Cu lubricant effect in facilitating the shear of atomic rows and the contrasting effects of Cu and Cr is elucidated.

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  • Received 22 August 2007

DOI:https://doi.org/10.1103/PhysRevB.77.014103

©2008 American Physical Society

Authors & Affiliations

Zhengzheng Chen1, Nicholas Kioussis1, Nasr Ghoniem2, and Tadashi Hasebe3

  • 1Department of Physics, California State University, Northridge, California 91330-8268, USA
  • 2Department of Mechanical and Aerospace Engineering, UCLA, Los Angeles, California 90095-1597, USA
  • 3Department of Mechanical Engineering, Kobe University, 1-1 Rokkodai, Nada, Kobe 657-8501, Japan

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Vol. 77, Iss. 1 — 1 January 2008

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