A Calphad assessment of Al-C-Fe system with the κ carbide modelled as an ordered form of the fcc phase

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 32, Issue 2, 2008, Pages 361-370

  Connetable, Damien ^a   Lacaze, Jacques ^a   Maugis, Philippe ^b   Sundman, Bo ^a  

^a INSTITUT CARNOT CIRIMAT   (France)

^b Arcelor Research   (France)

Author keywords

Ab initio; Al C Fe; Alloys; Computational thermodynamics; Phase diagram

Indexed keywords

CARBIDES; GIBBS FREE ENERGY; PHASE DIAGRAMS; STEEL; THERMODYNAMICS;

AL-FE-C SYSTEM; CALPHAD ASSESSMENT; FCC PHASE;

ALUMINUM COMPOUNDS;

EID: 44649203894     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2008.01.002     Document Type: Article

References (41)

1. Isawa M., and Murakamim T. Kinsoku-no-Kenkyu 4 (1927) 467
2. Wever F., and Muller A. Zeitsch. Anorg. Chem. 192 (1930) 340
3. Edgar I.K. Trans. AIME 180 (1948) 225
4. Crussard C., and Aubertin F. Rev. Metal XLVI (1949) 661
5. Kohn W. Phys. Rev. Lett. 2 (1959) 393
6. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
7. Lisnik A.G., and Skvorchuk V.P. Dopovidi Akad. Nauk. Ukr. RSR (1960)
8. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
9. Anderko K., and Shunk F.A. Constitution of Binary Alloys, Suppl. 2 (1969), McGraw-Hill, NY. 9970034375
10. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
11. Inden G. Physica 103B (1981) 82
12. Gustafson P. Scan. J. Metall. 14 (1985) 259
13. Schürman E., and Schweinichen J. Giessereiforschung 38 (1986) 125
14. Oscarsson A., Hutchinson W.B., Ekström H.-E., Dickson D.P.E., Simensen C.J., and Raynaud G.M. Z. Metallkde 79 (1988) 600
15. Zunger A., Wei S.-H., Ferreira L.G., and Bernard J.E. Phys. Rev. Lett. 65 (1990) 353
16. Dinsdale A.T. CALPHAD 15 (1991) 317
17. Kumar H.K.C., and Raghavan V. J. Phase Equil. 12 (1991) 275
18. Sundman B., and Mohri T. Z. Metallkde 81 (1990) 251
19. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558 49 (1994) 14251
20. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
21. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15
22. M. Seiersten, SINTEF report STF-28F93051, Oslo, Norway, 1993
23. Palm M., and Inden G. Intermetallics 3 (1995) 443
24. Gröbner J., Lukas H.L., and Aldinger F. CALPHAD 20 (1996) 247
25. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865 78 (1997) 1396
26. Watson R.E., and Wienert M. Phys. Rev. B 58B (1998) 5981
27. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
28. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
29. I. Ohnuma, private communication 2000
30. Dupin N., Ansara I., and Sundman B. CALPHAD 25 (2001) 279
31. Jiang C., Wolverton C., Sofo J., Chen L.-Q., and Liu Z.-K. Phys. Rev. B 69 (2004) 214202
32. Ohtani H., Yamano M., and Hasebe M. ISIJ Int. 44 (2004) 1738
33. Abe T., and Sundman B. CALPHAD 27 (2003) 403
34. Lecherman F., Fähnle M., and Sanchez J.M. Intermetallics 13 (2005) 1096
35. Skriver H.L. http://databases.fysik.dtu.dk
36. M. Sluiter, private communications
37. Widom M. http://alloy.phys.cmu.edu
38. Lukas H.L., Fries S.G., and Sundman B. Computational Thermodynamics (2007), Cambridge Univ. Press, Cambridge UK. 9780521868112
39. TCFE5, thermodynamic steel database. http://www.thermocalc.se, 2007
40. D. Connetable, to be published
41. P.E.A., Turchi, et al. CALPHAD 31 (2007) 4