Ab initio and thermodynamic study of the CrRe system

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 34, Issue 4, 2010, Pages 495-503

  Palumbo, M ^a   Abe, T ^a   Kocer, C ^b   Murakami, H ^a   Onodera, H ^a  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

Ab initio calculations; Enthalpy; Intermetallics; Phase diagrams; Thermodynamic modelling

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; ATOMIC ORDERING; CALCULATION OF PHASE DIAGRAMS; CALPHAD; EXPERIMENTAL INVESTIGATIONS; FORMATION ENTHALPY; SIGMA PHASE; SITE OCCUPANCY; SUB-LATTICE MODEL; SUB-LATTICES; THERMODYNAMIC MODELLING; THERMODYNAMIC STUDIES; WYCKOFF POSITIONS;

CALCULATIONS; ENTHALPY; INTERMETALLICS; PHASE DIAGRAMS; THERMODYNAMICS;

CHROMIUM;

EID: 78249239169     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2010.09.003     Document Type: Article

References (51)

1. C.M.F. Rae, and R.C. Reed Acta Mater. 49 2001 4113
2. S. Saito, K. Kurokawa, S. Hayashi, T. Takashima, and T. Narita J. Japan Inst. Met. 71 2007 608
3. J.-M. Joubert Prog. Mater. Sci. 53 2008 528
4. A. Watson, and F.H. Hayes J. Alloys Compd. 320 2001 199
5. S.G. Fries, and B. Sundman Phys. Rev. B 66 2002 012203
6. E.A. Patrice, and Turchi CALPHAD 31 2007 4
7. M. Palumbo, L. Battezzati, A. Pasturel, S. Gottlieb-Schnmeyer, and W. Assmus CALPHAD 33 2009 511
8. S. Hallstrom, D. Andersson, A. Ruban, and J. Agren Acta Mater. 56 2008 4062
9. N. Dupin, S.G. Fries, J.-M. Joubert, B. Sundman, M.H.F. Sluiter, Y. Kawazoe, and A. Pasturel Phil. Mag. 86 2006 1631
10. W. Huang, and Y.A. Chang J. Alloys Compd. 274 1998 209
11. M. Venkatram, and J.P. Neumann Bull. Alloy Phase Diag. 8 1987 105
12. E.M. Savitskii, M.A. Tylkina, and K.B. Povarova Russ. J. Inorg. Chem. 4 8 1959 873
13. E.M. Savitskii, and M.A. Tylkina B.W. Gonser, Rhenium 1962 Elsevier New York 67
14. A.V. Gritsiv, A.A. Bondar, T.Y. Velikanova, and V.M. Vereshchak Powder Metall. Met. Ceram. 38 34 1999 166
15. M. Garfinkle Metall. Trans. 1 1970 1062
16. M.L. Tuganbaev, E.F. Kazakova, and E.M. Sokolovskaya J. Less-Common Met. 124 1986 L9
17. L.N. Larikov, L.M. Baklanova, and O.M. Barabash Dokl. Akad. Nauk. URSR. Ser. A 3 1987 258
18. F.R. de Boer, R. Boom, W.C.M. Mattens, A.R. Miedema, and A.K. Nielsen Cohesion in Metals 1988 North-Holland Amsterdam
19. K. Chvtalov, J. Vetl, J. Houserov, and M. ob Mater. Sci. Eng. A 462 2007 153
20. J. Houserov, J. Vetl, and M. ob CALPHAD 29 2005 133
21. P.A. Korzhavyi, B. Sundman, M. Selleby, and B. Johansson Mater. Res. Soc. Symp. Proc. 842 2005 517
22. C. Berne, M. Sluiter, Y. Kawazoe, T. Hansen, and A. Pasturel Phys. Rev. B 64 2001 144103
23. C. Berne, M. Sluiter, Y. Kawazoe, and A. Pasturel J. Phys.: Condens. Matter 13 2001 9433
24. M.H.F. Sluiter, K. Esfarjani, and Y. Kawazoe Phys. Rev. Lett. 75 1995 3142
25. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
26. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
27. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15
28. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
29. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
30. H.L. Lukas, S.G. Fries, and B. Sundman Computational Thermodynamics 2007 Cambridge University Press Cambridge 978-0521868112
31. N. Saunders, A.P. Miodownik, "CALPHAD, Calculation of phase diagrams", in: W. Cahn (Ed.), Pergamon Materials Series, 1998.
32. Thermo-calc software AB, version S, 2008. Available from: http://www.thermocalc.se.
33. A.T. Dinsdale CALPHAD 15 1991 317
34. PURE4 database, updated from Ref. [32], available in ThermoCalc software.
35. O. Redlich, and A. Kister Ind. Eng. Chem. 40 1948 345
36. R. Ferro, and G. Cacciamani CALPHAD 26 2002 439
37. J.O. Anderson, and B. Sundman CALPHAD 11 1987 83
38. J. Bratberg, B. Sundman, N. Dupin, Application of the combined CEF to the description of the sigma phase in the Pd-Ta system, presented at CALPHAD XXXIX, Korea, 2010.
39. B. Hallstedt, N. Dupin, M. Hillert, L. Hoglund, H.L. Lukas, J.C. Schuster, and N. Solak CALPHAD 31 2007 28
40. V. Ozolins Phys. Rev. Lett. 102 2009 065702(4)
41. C. Asker, A.B. Belonoshko, A.S. Mikhaylushkin, and I.A. Abrikosov Phys. Rev. B 77 2008 220102(R)
42. A. Chang, C. Colinet, M. Hillert, Z. Moser, J.M. Sanchez, N. Saunders, R.E. Watson, and A. Kussmaul CALPHAD 19 4 1995 481
43. F.J. Spooner, and C.G. Wilson Acta Crystallogr. 17 1964 1533
44. R.W. Spor, H. Claus, and P.A. Beck Adv. X-ray Anal. 10 1967 213
45. M. Sluiter, and A. Pasturel Phys. Rev. B 80 2009 134122
46. L. Vegard Z. Phys. 5 1921 17
47. O. Grns, P.A. Korzhavyi, A.E. Kissavos, and I.A. Abrikosov CALPHAD 32 2008 171
48. M. Palumbo, T. Abe, S.G. Fries, A. Pasturel (in press).
49. A.V. Grytsiv, A.A. Bondar, and T.Y. Velikanova J. Alloys Compd. 262263 1997 402 405
50. W.A. Oates Int. J. Mater. Res. 98 2007 9
51. A. Janz, and R. Schmid-Fetzer CALPHAD 29 2005 37