Angular-dependent matrix potentials for fast molecular-dynamics simulations of transition metals

Journal of Physics Condensed Matter

Volumn 18, Issue 16, 2006, Pages

  Dudarev, S L ^a  

^a CULHAM SCIENCE CENTRE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; COMPUTER SIMULATION; DEFECTS; PROBABILITY DENSITY FUNCTION; RADIATION DAMAGE; TRANSITION METALS;

ANGULAR-DEPENDENT MATRIX POTENTIALS; CHARGE DENSITY DEFORMATION; MATRIX RECURSION-BASED ALGORITHM;

MOLECULAR DYNAMICS;

EID: 33645826274     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/18/16/S06     Document Type: Article

References (31)

1. Stoneham A M, Matthews J R and Ford I J 2004 J. Phys.: Condens. Matter 16 S2597
2. Matthews J R, Stoneham A M and Ford I J 1999 Future directions for fusion power plant materials modelling in the UK EURATOM/UKAEA Fusion Association Report unpublished
3. Finnis M W and Sinclair J E 1984 Phil. Mag. A 50 45
4. Finnis M W and Sinclair J E 1986 Phil. Mag. A 53 161
5. Finnis M W 2003 Interatomic Forces in Condensed Matter (Oxford: Oxford University Press) p 230
6. Ackland G J and Thetford R 1987 Phil. Mag. A 56 15
7. Daw M S and Baskes M I 1983 Phys. Rev. Lett. 50 1285
8. Daw M S and Baskes M I 1984 Phys. Rev. B 29 6443
9. Domain C and Becquart C S 2001 Phys. Rev. B 65 024103
10. Han S, Zepeda-Ruiz L A, Ackland G J, Car R and Srolovitz D J 2002 Phys. Rev. B 66 220101
11. Fu C-C, Willaime F and Ordejón P 2004 Phys. Rev. Lett. 92 175503
12. Nguyen-Manh D, Horsfield A and Dudarev S L 2006 Phys. Rev. B 73 020101
13. Mendelev M I, Han S, Srolovitz D J, Ackland G J, Sun D Y and Asta M 2003 Phil. Mag. 83 3977
14. Zepeda-Ruiz L A, Han S, Srolovitz D J, Car R and Wirth B D 2003 Phys. Rev. B 67 134114
15. Carlsson A E 1991 Phys. Rev. B 44 6590
16. Kress J D and Voter A F 1991 Phys. Rev. B 43 12607
17. Foiles S M 1993 Phys. Rev. B 48 4287
18. Pettifor D G and Aoki M 1991 Phil. Trans. R. Soc. A 334 439
19. Pettifor D G 1995 Bonding and Structure of Molecules and Solids (Oxford: Oxford University Press)
20. Krasko G L, Rice B and Yip S 1999 J. Comput.-Aided Mater. Des. 6 129
21. Inoue J and Ohta Y 1987 J. Phys. C: Solid State Phys. 20 1947
22. Ozaki T, Aoki M and Pettifor D G 2000 Phys. Rev. B 61 7972
23. Landau L D and Lifshits E M 1977 Quantum Mechanics, Non-Relativistic Theory 3rd edn (Oxford: Pergamon) pp 138-42
24. Pettifor D G and Weaire D L (ed) 1984 The Recursion Method and Its Applications Proc. Conf. (Imperial College, London, Sept. 1984) (Berlin: Springer)
25. Horsfield A P, Bratkovsky A M, Pettifor D G and Aoki M 1996 Phys. Rev. B 53 1656
26. Dudarev S L 2004 J. Nucl. Mater. 329-333 1151
27. Dudarev S L 2004 Proc. 2nd Int. Conf. on Multiscale Materials Modelling ed N Ghoniem (Los Angeles, CA: UCLA Press) pp 492-5
28. Sutton A P 1993 Electronic Structure of Materials (Oxford: Oxford University Press) pp 174-82
29. Slater J C and Koster G F 1954 Phys. Rev. 94 1498
30. Feynman R P 1939 Phys. Rev. 56 340
31. Han S, Zepeda-Ruiz L A, Ackland G J, Car R and Srolovitz D J 2003 J. Appl. Phys. 93 3328