Calculated electronic and magnetic structure of screw dislocations in alpha iron

Journal of Applied Physics

Volumn 109, Issue 7, 2011, Pages

  Odbadrakh, K ^a   Rusanu, A ^a   Stocks, G M ^a   Samolyuk, G D ^a   Eisenbach, M ^a   Wang, Yang ^b   Nicholson, D M ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALPHA IRON; ATOMIC CONFIGURATION; ATOMIC MAGNETIC MOMENT; CLASSICAL FORCE FIELDS; CLASSICAL MOLECULAR DYNAMICS; DISLOCATION CORE; DISLOCATION DYNAMICS; FINITE SIZE EFFECT; FIRST-PRINCIPLES; LOCAL MOMENTS; QUADRUPOLES; STRAIN FIELDS; SUBVOLUMES; SUPER CELL;

ATOMS; CRYSTALLOGRAPHY; ELECTRONIC STRUCTURE; MAGNETIC MOMENTS; MOLECULAR DYNAMICS; SCREWS; TEACHING;

SCREW DISLOCATIONS;

EID: 79955366130     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3562217     Document Type: Conference Paper

References (8)

1. M. S. Daw. and M. Baskes, Phys. Rev. B. 29, 6443 (1984). 10.1103/PhysRevB.29.6443
2. S. L. Dudarev and P. M. Derlet, J. Phys: Condens: Matter 17, 7079 (2005). 10.1088/0953-8984/17/44/003 (Pubitemid 41509084)
3. C. Woodward, Phys. Rev. Lett. 100, 045507 (2008). 10.1103/PhysRevLett. 100.045507 (Pubitemid 351198049)
4. B. Ujfalussy, J. Appl. Phys. 85, 4824 (1999). 10.1063/1.370494
5. Y. Wang, Phys. Rev. Lett. 75, 2867 (1995). 10.1103/PhysRevLett.75.2867
6. S. Ismail-Beigi and T.A. Arias, Phys. Rev. Lett. 84, 1499 (2000). 10.1103/PhysRevLett.84.1499
7. S. Plimpton, J. Comp. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
8. M. I. Mendelev, Phil. Mag. A. 83, 3977 (2003). 10.1080/ 14786430310001613264