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Accession Number DE2013-1018603
Title Calculated Electronic and Magnetic Structure of Screw Dislocations in Alpha Iron.
Publication Date 2013
Media Count 3p
Personal Author A. Rusanu D. M. Nicholson G. D. Samolyuk G. M. Stocks K. Odbadrakh M. Eisenbach Y. Wang
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.
Keywords Dislocations
Electronic structures
Locally self-consistent multiple scattering(LSMS)
Magnetic moments
Molecular dynamics

Source Agency Technical Information Center Oak Ridge Tennessee
NTIS Subject Category 46 - Physics
71J - Iron & Iron Alloys
Corporate Author Oak Ridge National Lab., TN.
Document Type Technical report
Title Note N/A
NTIS Issue Number 1323
Contract Number DE-AC05-00OR22725

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