Calculated electronic and magnetic structure of screw dislocations in alpha iron

K. Odbadrakh, A. Rusanu, G. M. Stocks, G. D. Samolyuk, M. Eisenbach, Yang Wang, D. M. Nicholson

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Abstract

Local atomic magnetic moments in crystalline Fe are perturbed by the presence of dislocations. The effects are most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreases with distance. We have calculated local moments using the locally self-consistent multiple scattering (LSMS) method for a supercell containing a screw-dislocation quadrupole. Finite size effects are found to be significant indicating that dislocation cores affect the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations points to a need to study individual dislocations from first principles just as they appear amid surrounding atoms in large-scale classical force field simulations. An approach for the use of the LSMS to calculate local moments in subvolumes of large atomic configurations generated in the course of classical molecular dynamics simulation of dislocation dynamics is discussed.

Original languageEnglish
Article number07E159
JournalJournal of Applied Physics
Volume109
Issue number7
DOIs
StatePublished - Apr 1 2011

Funding

Work is supported by Center for Defect Physics in Structural Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. This research used the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the Department of Energy.

FundersFunder number
Center for Defect Physics
Office of Science of the Department of Energy
U.S. Department of Energy
Office of Science
Basic Energy Sciences

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