First-principles density functional calculations for Mg alloys: A tool to aid in alloy development

Scripta Materialia

Volumn 63, Issue 7, 2010, Pages 680-685

  Shin, Dongwon ^a   Wolverton, Christopher ^a  

^a Northwestern University   (United States)

Author keywords

Density functional theory; First principles calculations; Magnesium alloys

Indexed keywords

ALLOY DEVELOPMENT; EXPERIMENTAL DATA; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES CALCULATIONS; FIRST-PRINCIPLES DENSITY FUNCTIONAL CALCULATIONS; FORMATION ENERGIES; KINETIC INFORMATION; MG ALLOY; SOLID PHASIS; VIA FIRST;

ALLOYS; BINDING ENERGY; CERIUM ALLOYS; MAGNESIUM; MAGNESIUM ALLOYS; PHASE STABILITY; POINT DEFECTS; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 77953534291     PISSN: 13596462     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.scriptamat.2009.12.032     Document Type: Article

References (32)

1. J. Hafner, C. Wolverton, and G. Ceder MRS Bull. 31 9 2006 659 665
2. C. Wolverton, X.Y. Yan, R. Vijayaraghavan, and V. Ozoli Acta Mater. 50 9 2002 2187 2197
3. A. van de Walle, and G. Ceder Rev. Mod. Phys. 74 1 2002 11 45
4. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1 1996 15 50
5. G. Kresse, and J. Furthmüller Phys. Rev. B 54 16 1996 11169 11186
6. G. Kresse, and D. Joubert Phys. Rev. B 59 3 1999 1758 1775
7. J.P. Perdew, and Y. Wang Phys. Rev. B 45 23 1992 13244 13249
8. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 11 1992 6671 6687
9. A. van de Walle, M. Asta, and G. Ceder CALPHAD 26 4 2002 539 553
10. L. Kaufman, and H. Bernstein Computer Calculation of Phase Diagram 1970 Academic Press New York
11. Y. Zhong, M. Yang, and Z.-K. Liu CALPHAD 29 4 2005 303 311
12. M. Hillert J. Alloys Compd. 320 2 2001 161 176
13. I. Ansara, A.T. Dinsdale, M.H. Rand, Thermochemical Database for Light Metal Alloys, European Cooperation in the Field of Scientific and Technical Research, 1998.
14. A. Zunger, S.H. Wei, L.G. Ferreira, and J.E. Bernard Phys. Rev. Lett. 65 3 1990 353 356
15. S.H. Wei, L.G. Ferreira, J.E. Bernard, and A. Zunger Phys. Rev. B 42 15 1990 9622 9649
16. C. Jiang, C. Wolverton, J. Sofo, L.-Q. Chen, and Z.-K. Liu Phys. Rev. B 69 21 2004 214202
17. D. Shin, R. Arróyave, Z.-K. Liu, and A. van de Walle Phys. Rev. B 74 2 2006 024204
18. D.W. Shin, and Z.K. Liu CALPHAD 32 1 2008 74 81
19. H. Kimura, and R.R. Hasiguti Acta Metall. 9 12 1961 1076 1078
20. S.P. Ringer, K.S. Prasad, and G.C. Quan Acta Mater. 59 9 2008 1933 1941
21. D. Shin, and C. Wolverton Acta Mater. 58 2 2010 531 540
22. T. Górecki F.J. Kedves, D.L. Beke, Proc. Int. Conf. on Diffusion in Metals and Alloys (DIMETA-82) 1983 Trans Tech Publications Zurich 365 368
23. C.J. Beevers Acta Metall. 11 9 1963 1029
24. C. Mairy, J. Hillaire, and D. Schumach Acta Metall. 15 7 1967 1258
25. C. Janot, D. Mallejac, and B. George Phys. Rev. B 2 8 1970 3088 3098
26. P. Tzanetakis, J. Hillairet, and G. Revel Phys. Status Solidi B 75 2 1976 433 439
27. A. Vehanen, and K. Rytsölö W. Brandt, Proceedings of the International School of Physics 1981 North-Holland Utrecht
28. C. Wolverton Acta Mater. 55 17 2007 5867 5872
29. C.L. Mendis, C.J. Bettles, M.A. Gibson, S. Gorsse, and C.R. Hutchinson Philos. Mag. Lett. 86 7 2006 443 456
30. C.L. Mendis, C.J. Bettles, M.A. Gibson, and C.R. Hutchinson Mater. Sci. Eng. A 435 2006 163 171
31. C.L. Mendis, K. Oh-ishi, and K. Hono Scripta Mater. 57 6 2007 485 488
32. Q.C. Xu, and A. Van der Ven Intermetallics 17 5 2009 319 329