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Title: Decisive role of magnetism in the interaction of chromium and nickel solute atoms with 1/2$$\langle$$111$$\rangle$$-screw dislocation core in body-centered cubic iron

Resistance to swelling under irradiation and a low rate of corrosion in high temperature environments make Fe-Cr and Fe-Cr-Ni alloys promising structural materials for energy technologies. In this paper we report the results obtained using a combination of density functional theory (DFT) techniques: plane wave basis set solutions for pseudo-potentials and multiple scattering solutions for all electron potentials. We have found a very strong role of magnetism in the stability of screw dislocation cores in pure Fe and their interaction with Cr and Ni magnetic impurities. In particular, the screw dislocation quadrupole in Fe is stabilized only in the presence of ferromagnetism. In addition, Ni atoms, who's magnetic moment is oriented along the magnetization direction of the Fe matrix, prefer to occupy in core positions whereas Cr atoms, which couple anti-ferromagnetically with the Fe matrix, prefer out of the dislocation core positions. In effect, Ni impurities are attracted to, while Cr impurities are repelled by the dislocation core. Moreover, we demonstrate that this contrasting behavior can be explained only by the nature of magnetic coupling of the impurities to the Fe matrix. In addition, Cr interaction with the dislocation core mirrors that of Ni if the Cr magnetic moment ismore » constrained to be along the direction of Fe matrix magnetization. In addition, we have shown that the magnetic contribution can affect the impurity-impurity interaction at distances up to a few Burgers vectors. In particular, the distance between Cr atoms in Fe matrix should be at least 3–4 lattice parameters in order to eliminate finite size effects.« less
 [1] ;  [2] ;  [3] ;  [2] ;  [2] ;  [2]
  1. Oak Ridge National Lab. (ORNL), Univ. of Tennessee, Oak Ridge, TN (United States); National Univ. of Mongolia, Ulaanbaatar (Mongolia)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of North Carolina Asheville, Asheville, NC (United States)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 121; Journal Issue: C; Journal ID: ISSN 1359-6454
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
36 MATERIALS SCIENCE; screw dislocation; magnetic moment; ferromagnetism
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1358725