Phase diagram calculation in Co-Cr system using Ab initio determined lattice instability of sigma phase

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 26, Issue 4, 2002, Pages 513-522

  Houserová, Jana ^a   Vešál, Jan ^a   Friák, Martin ^b   Šob, Mojmír ^b  

^a MASARYK UNIVERSITY   (Czech Republic)

^b INSTITUTE OF PHYSICS OF MATERIALS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY ALLOYS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; CRYSTAL LATTICES; ELECTRONIC STRUCTURE; GIBBS FREE ENERGY; PHASE DIAGRAMS; PHASE EQUILIBRIA;

GENERAL GRADIENT APPROXIMATION (GGA); STANDARD ELEMENT REFERENCE (SER);

COBALT ALLOYS;

EID: 0036952005     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0364-5916(02)80004-9     Document Type: Article

References (33)

1. E. C. Bain, Chem. and Met. Eng., 28 (1923) 23.
2. P. Villars and L.D.Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases, ASM International, Materials Park, OH, 1991.
3. C.A. Allibert, C. Bernard, N. Valigant and M. Dombre, J. Less-Common Met., 59 (1978) 221-228.
4. F. Wever and U. Hashimoto, Mitt. Kaiser-Wilhelm-Inst. Eisenforsch., 11 (1929) 293-308.
5. Y. Matsungana, Kinzoku-no-Kenkyu, 8 (1931) 549-561.
6. A.G. Metcalfe, Trans. AIME, 197 (1953) 357-364.
7. A. Chiba, Ph.D. thesis, Tohoku Univ. Sendai, Japan, 1971.
8. Z. Jin, Scand. J. Metall., 10 (1981) 279-287.
9. M. Hasebe, K. Oikawa and T. Nishizawa, J. Jpn. Inst. Met., 46 (1982) 557-583.
10. J.W. Smits, S.B. Luitjens and F.J.A. den Broeder, J. Appl. Phys., 55 (1984) 2260-2262.
11. N. Saunders and P. Miodównik, CALPHAD - A Comprehensive Guide, Elsevier, London, 1998.
12. J. V eš ál, Archives of Metallurgy, 46 (2001) 239-247.
13. A.T. Dinsdale, Calphad, 15 (1991) 317-425.
14. M. Hillert, Calphad, 22 (1998) 127-133.
15. J.-O. Andersen and B. Sundman, Calphad, 11 (1987) 83.
16. C. Allibert, C. Bernard, G. Effenberg, H.-D. Nüssler and P.J Spencer, Calphad, 5 (1981) 227.
17. J.L.C. Daams, P. Villars and J.H.N. van Vucht, Atlas of Crystal Structure Types for Intermetallic Phases, vols. 1-4, ASM International, 1991.
18. I. Ansara, T.G. Chart, A. Fernandez Guillermet, F.H. Hayes, U.R. Kattner, D.G. Pettifor, N. Saunders and K. Zang, Calphad, 21 (1997) 171-218.
19. S.H. Algie and E.O. Hall, Acta Crystallographica, 20 (1966) 142.
20. J. Houserová, M.Friák, M. Šob and J. V eš ál, Computational Materials Science, in print.
21. P. Blaha, K. Schwarz and J. Luitz, WIEN97, Vienna University of Technology 1997 (improved and updated Unix version of the original copyrighted WIEN code, which was published by P. Blaha, K. Schwarz, P. Sorantin and S.B. Trickey in Comput. Phys. Commun. 59 (1990) 399).
22. 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 (1992) 6671.
23. G.J. Dickins, Audrey M.B.Douglas and W.H.Taylor, Acta Crystallographica, 9 (1956) 297.
24. J.B. Forsyth, and d'Alte da Viega, Acta Crystallographica, 16 (1963) 509-512.
25. H.L. Yakel, Acta Crystallographica B, 39 (1983) 20-28.
26. G. Krier, O. Jepsen, A. Burkhardt and O.K. Andersen, Computer code TB-LMTO-ASA version 4.6, Max-Planck-Institut für Festkörperforschung, Stuttgart, 1994.
27. H.L. Skriver, Phys.Rev.B, 31 (1985) 1909.
28. B. Sundman, THERMO-CALC, version L, Royal Institute of Technology, Stockholm, 1997.
29. A. Kusoffski and Bo Jansson, Calphad, 21 (1997) 321-333.
30. G.W. Qin, K. Okinawa, T. Ikeshoji, R. Kainuma and K. Ishida, Journal of Magnetism and Magnetic Materials, 234 (2001) L1-L5.
31. H.B. Bell, J.p. Hajra, F.H. Putland and P.J. Spencer, Mat.Sci Journal, 7 (1973) 185.
32. D.B. Downie and F.Arslan, J.Chem. Thermodynamics, 15 (1983) 654.
33. A.A. Zubkov, B.M. Mogutnov and N.O. Shaposhnikov, Dokl. Akad. Nauk SSSR, 31 (1990) 388. [Dokl. Phys. Chem., 311, (1990) 239.]