Application of ab initio electronic structure calculations in construction of phase diagrams of metallic systems with complex phases

Solid State Phenomena

Volumn 150, Issue , 2009, Pages 1-28

  Sob M ^a,b   Kroupa, A ^b   Pavlu J ^a,b   Vrest'al J ^a  

^a MASARYK UNIVERSITY   (Czech Republic)

^b INSTITUTE OF PHYSICS OF MATERIALS   (Czech Republic)

Author keywords

Ab initio calculations; CALPHAD method; Electronic structure; Laves phases; Sigma phase; Super austenitic steels; Ternary systems

Indexed keywords

APPROXIMATION THEORY; AUSTENITE; AUSTENITIC STEEL; AUSTENITIC TRANSFORMATIONS; BINARY MIXTURES; CALCULATIONS; CHEMICAL PROPERTIES; ELECTRONIC PROPERTIES; ELECTRONIC SCALES; ELECTRONIC STRUCTURE; GRAPHIC METHODS; PHASE DIAGRAMS; RELIABILITY THEORY; TANTALUM; TERNARY SYSTEMS; ZIRCONIUM; AUSTENITIC STAINLESS STEEL; BINARY ALLOYS; CHROMIUM ALLOYS; LATTICE THEORY; MOLYBDENUM ALLOYS; MOLYBDENUM STEEL; NIOBIUM ALLOYS; TANTALUM ALLOYS; TERNARY ALLOYS; ZIRCALOY;

AB INITIO CALCULATIONS; CALPHAD METHOD; LAVES PHASIS; SIGMA PHASE; SUPER-AUSTENITIC STEELS; AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; CALCULATION OF PHASE DIAGRAMS; ELECTRONIC STRUCTURE THEORY; PHYSICAL AND CHEMICAL PROPERTIES;

CHROMIUM; CHROMIUM STEEL;

EID: 70350174057     PISSN: 10120394     EISSN: None     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/SSP.150.1     Document Type: Article

References (96)

1. W. Kohn and L.J. Sham: Phys. Rev. Vol. 140 (1965), p. A1133
2. N. Saunders and A.P. Miodownik: CALPHAD (A Comprehensive Guide) (Elsevier, London 1998).
3. W.A. Oates, H. Wenzl and T. Mohri: Calphad Vol. 20 (1995), p. 37
4. J. Havránková, J. Vřeš?ál, L.G. Wang and M. Šob: Phys. Rev. B Vol. 63 (2001), art. no. 174104
5. J. Houserová, M. Friák, M. Šob and J. Vřeš?ál: Comput. Mater. Sci. Vol. 25 (2002), p. 562
6. J. Houserová, J. Vřeš?ál, M. Friák and M. Šob: Calphad Vol. 26 (2002), p. 513
7. C. Wolverton: Acta Mater. Vol. 50 (2002), p. 2187
8. K. Chvátalová, J. Houserová, M. Šob and J. Vřeš?ál: J. Alloy Compd. Vol. 378 (2004), p. 71
9. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen and Z.-K. Liu: Calphad Vol. 28 (2004), p. 79
10. A. Kissavos, S. Shallcross, V. Meded, L. Kaufman and I.A. Abrikosov: Calphad Vol. 29 (2005), p. 17
11. P.E. Turchi, V. Drchal, J. Kudrnovský, C. Colinet, L. Kaufman and Z.-K. Liu: Phys. Rev. B Vol. 71 (2005), art. no. 094206
12. Vřeš?ál, J. Pinkas, A. Kroupa, J. Houserová, A. Scott and A. Watson: Calphad Vol. 30 (2006), p. 14
13. M.H.F. Sluiter, Calphad Vol. 30 (2006), p. 357
14. J. Vřeš?ál, A. Kroupa and M. Šob: Comput. Mater. Sci. Vol. 38 (2006), p. 298
15. K. Chvátalová, J. Vřeš?ál, J. Houserová and M. Šob: Mat. Sci. Eng. A Vol. 462 (2007), p. 153
16. P.E.A. Turchi, I.A. Abrikosov, B. Burton, S.G. Fries, G. Grimvall, L. Kaufman, P. Korzhavyi, V. Rao Manga, M. Ohno, A. Pisch, A. Scott and W.-Q. Zhang: Calphad Vol. 31 (2007), p. 4
17. C. Asker, A.B. Belonoshko, A.S. Mikhaylushkin and I.A. Abrikosov: Phys. Rev. B Vol. 77 (2008) art. no. 220102
18. T. Abe, Y. Chen, Y. Yamabe-Mitarai and H. Numakura: Calphad Vol. 32 (2008), p. 353
19. J. Pavlů, J. Vřeš?ál and M. Šob: Re-modelling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results, in press in Calphad, doi:10.1016/j.calphad.2008.04. 006.
20. J. Pavlů, J. Vřeš?ál and M. Šob: Stability of Laves phases in the Cr-Zr system, in press in Calphad, doi:10.1016/j.calphad.2008.11.003.
21. T. Loucks: Augmented Plane Wave Method (Benjamin, New York 1967).
22. Information on http://nobelprize.org/nobel-prizes/chemistry/laureates/ 1998/
23. P. Hohenberg and W. Kohn: Phys. Rev. Vol. 136 (1964), p. B864
24. R.G. Parr and W. Yang: Density-Functional Theory of Atoms and Molecules (Oxford, New York: Oxford University Press 1989).
25. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh and C. Fiolhais: Phys. Rev. B Vol. 46 (1995), p. 6671
26. O. Gunnarsson and R.O. Jones: Phys. Scr. Vol. 21 (1980), p. 394
27. J.P. Perdew: Chem. Phys. Lett. Vol. 64 (1979), p. 127
28. A. Zunger, J.P. Perdew and G. Oliver: Solid State Commun. Vol. 34 (1980), p. 933
29. Z. Szotek, W.M. Temmerman and H. Winter: Phys. Rev. Lett. Vol. 72 (1994), p. 1244
30. A. Svane: Phys. Rev. Lett. Vol. 72 (1994), p. 1248
31. A. Svane and O. Gunnarsson: Phys. Rev. Lett. Vol. 65 (1990), p. 1148
32. L. Hedin: Phys. Rev. Vol. 139 (1965), p. A796
33. V.I. Anisimov, J. Zaanen and O.K. Andersen: Phys. Rev. B Vol. 44 (1991), p. 943
34. V.I. Anisimov, I.V. Solovyev, M.A. Korotin, M.T. Czyżyk and G.A. Sawatzky, Phys. Rev. B Vol. 48 (1993), p. 16929
35. J.M. Ziman: Principles of the Theory of Solids (Cambridge University Press, London 1972).
36. H. Eschrig: Optimized LCAO Method and the Electronic Structure of Extended Systems (Akademie-Verlag, Berlin 1988; Springer, Berlin, Heidelberg 1989).
37. J.R. Chelikowsky and S.G. Louie: Quantum Theory of Real Materials (Kluwer, Boston, Dordrecht, London 1996).
38. I. Turek, V. Drchal, J. Kudrnovský, M. Šob and P. Weinberger: Electronic Structure of Disordered Alloys, Surfaces and Interfaces (Kluwer, Boston, London, Dordrecht 1997).
39. R.M. Martin: Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, New York 2004).
40. M. Šob, in: Multiscale Materials Modelling: Fundamentals and Applications, edited by Z.X. Guo, Woodhead Publishing Ltd, Cambridge, England, and CRC Press LLC, Boca Raton, USA (2007).
41. A.E. Mattsson, P.A. Schultz, M.P. Desjarlais, T.R. Mattsson and K. Leung: Model Simul. Mater. Sci. Eng. Vol. 13 (2005), p. R1
42. S. Ogata, Y. Umeno, M. Kohyama, Model. Simul. Mater. Sci. Eng. Vol. 17 (2009), art. no. 013001
43. S. Yip: Handbook of Materials Modeling (Springer, Dordrecht-Berlin-Heidelberg-New York 2005).
44. J.A. Moriarty, L.X. Benedict, J.N. Glosli, R.Q. Hood, D.A. Orlikowski, M.V. Patel, P. Söderlind, F.H. Streitz, M. Tang and L.H. Yang: J. Mater. Res. Vol. 21 (2006), p. 563
45. Z.X. Guo (ed.): Multiscale Materials Modelling: Fundamentals and Applications (Woodhead Publishing Ltd., Cambridge, England, and CRC Press LLC, Boca Raton, USA 2007).
46. H.L. Lukas, S.G. Fries and B. Sundman: Computational Thermodynamics (Cambridge University Press, Cambridge, UK 2007).
47. M. Hillert and M. Jarl: Calphad Vol. 2 (1978), p. 227
48. A.T. Dinsdale: Calphad Vol. 15 (1991), p. 317
49. M. Hillert and L.-I. Steffansson: Acta Chem. Scand. Vol. 24 (1970), p. 3618
50. H. Harwig: Acta Chem. Scand. 25 (1971), p. 3199
51. M. Hillert and M. Waldenstrom: Calphad Vol. 1 (1977), p. 97
52. O. Redlich and A. Kister: Indust. Eng. Chem. Vol. 40 (1948), p. 345
53. Y.-M. Muggianu, M. Gambino and J.-P. Bros: J. Chim. Phys. Physicochim. Biol. Vol. 72 (1975), p. 83.
54. J.-O. Andersson, A. Fernandez Guillermet, M. Hillert, B. Jansson and B. Sundman: Acta Metall. Vol. 34 (1986), p. 437
55. M. Kanno: Z. Metallkd. Vol. 10 (1988), p. 687
56. P. Villars and L.D. Calvert: Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, Ohio, USA 1991).
57. X.L. Yan, X.Q. Chen, A. Grytsiv, P. Rogl, R. Podloucky, H. Schmidt, G. Giester and X.Y. Ding: Intermetallics Vol. 16 (2008), p. 651
58. J.G.C. Neto, S.G. Fries, H.L. Lukas, S. Gama and G. Effenberg: Calphad Vol. 17 (1993), p. 219.
59. N. Dupin and I. Ansara: J. Phase Equilib. Diffus. Vol. 14 (1993), p. 451
60. V.V. Petkov, S.B. Prima, L.A. Tretyachenkov and Yu.A. Kocherzhinskij: Metallofiz. Vol. 46 (1973), p. 80
61. V.N. Svechnikov and A.C. Spektor: Izv. AN SSSR Vol. 4 (1971), p. 201
62. V.V. Nemoshkalenko, A.P. Nesenyuk, V.P. Krivitskii, V.V. Petkov, L.I. Nikolaev, A.V. Polenur, B.P. Memko, A.P. Shpak, M.A. Mindlina and R.K. Ostafiichuk: Metallofiz. Vol. 52 (1974), p. 54
63. G. Kresse and J. Furthmüller: Comput. Mater. Sci. Vol. 6 (1996), p. 15;
64. G. Kresse and J. Furthmüller: Phys. Rev. B Vol. 54 (1996), p. 11169
65. P. Blöchl: Phys. Rev. B Vol. 50 (1994), p. 17953
66. G. Kresse and J. Joubert: Phys. Rev. B Vol. 59 (1999), p. 1758
67. J.P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. Vol. 77 (1996), p. 3865
68. J.F. Martin, F. Muller and O. Kubaschewski: Trans. Farad. Soc. Vol. 66 (1970), p. 1065
69. P. Feschotte and O. Kubaschewski: Trans. Farad. Soc. Vol. 60 (1964), p. 1941
70. X.-Q. Chen, W. Wolf, R. Podloucky and P. Rogl: Phys. Rev. B Vol. 71 (2005), art. no. 174101
71. S. Meschel: private communication (2008)
72. M. Hillert: Calphad Vol. 22 (1998), p. 127
73. I. Ansara et al.: Calphad Vol. 21 (1997), p. 171
74. R. Ferro and G. Cacciamani: Calphad Vol. 26 (2002), p. 439
75. J.-M. Joubert: Progr. Mat. Sci. Vol. 53 (2008), p. 528
76. M. Sluiter, K. Esfarjani and Y. Kawazoe: Phys. Rev. Lett. 75 (1995), p. 3142
77. J. Vřeš?ál: Arch. Metall. Vol. 46 (2001), p. 239
78. J. Houserová, J. Vřeš?ál and M. Šob: Calphad Vol. 29 (2005), p. 133
79. J.-O. Andersson, B. Sundman: Calphad Vol. 11(1987), p. 83
80. A.J. Cook and F.W. Jones: J. Iron Steel Inst. Vol. 148 (1943), p. 217
81. A. Kroupa, A.T. Dinsdale, A. Watson, J. Vřeš?ál, J. Vízdal and A. Zemanová: JOM Vol. 59 (2007), p. 20
82. A. Kroupa, J. Havránková, M. Coufalová, M. Svoboda and J. Vřeš?ál: J. Phase Equilib. Diffus. Vol. 22 (2001), p. 312
83. A. Kroupa, L. Korčáková, J. Houserová and J. Hald: presented at Calphad Vol. XXXI, Stockholm, Sweden, 2002.
84. J. Balun, J. Pavlů, P. Unucka, A. Kroupa and G. Inden: to be published
85. J.-O. Anderson and N. Lange: Met. Trans. A Vol. 19 (1988), p. 1385
86. A.V. Davydov and U.R. Kattner: J. Phase Equilib. Diff. Vol. 24 (2003), p. 209
87. J.-O. Andersson: Calphad Vol. 12 (1988), p. 9
88. P. Gustafson: Z. Metallkd. Vol. 79 (1988), p. 388
89. C.P. Heijwegen and G.D. Rieck: J. Less-Common Met. Vol. 37 (1974), p. 115
90. A.F. Guillermet: Calphad Vol. 6 (1982), p. 127
91. J.G. McMullin, S.F. Reiter and D.G. Ebeling: Trans. AIME Vol. 46 (1954), p. 799
92. C.J. Bechtoldt and H.C. Vacher: J. Res. Nat. Bureau Stand. Vol. 58 (1957), p. 7
93. H. Kiesheyer and H. Brandis: Z. Metalkd. Vol. 67 (1976), p. 258
94. M. Kraus, A. Kroupa, P. Miodownik, M. Svoboda and J. Vřescaron;? ál, poster presentation at Calphad Vol. XXXIV Conference (2005), submitted to Int. J. Mat. Res. (2008).
95. F.R. de Boer, R. Boom and A.R. Miedema: Physica B Vol. 113 (1982), p. 18
96. T. Tanaka, N.A. Gokcen and Z. Morita: Z. Metallkd. Vol. 81 (1990), p. 49