Thermodynamic modeling of the Cr-Pt binary system using the cluster/site approximation coupling with first-principles energetics calculation

Acta Materialia

Volumn 56, Issue 19, 2008, Pages 5796-5803

  Zhang, C ^a   Zhu, J ^a   Bengtson, A ^a   Morgan, D ^a   Zhang, F ^b   Yang, Y ^b   Chang, Y A ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b CompuTherm LLC ^*  (United States)

Author keywords

Chromium platinum; Cluster site approximation; First principles electron theory; Phase diagrams; Thermodynamics

Indexed keywords

ELECTRIC CURRENTS; PHASE DIAGRAMS; PLATINUM; POLYNOMIAL APPROXIMATION; SOLID STATE PHYSICS; TERNARY SYSTEMS; THERMODYNAMICS;

BINARY SYSTEMS; CALPHAD APPROACHES; CLUSTER/SITE APPROXIMATION; CLUSTER/SITE APPROXIMATIONS; DISORDER TRANSITIONS; ENTHALPIES OF FORMATIONS; EXPERIMENTAL DATUM; FCC PHASES; FIRST-PRINCIPLES CALCULATIONS; FIRST-PRINCIPLES ELECTRON THEORY; GIBBS ENERGIES; OPTIMIZING; PT SYSTEMS; THERMODYNAMIC MODELING;

CHROMIUM;

EID: 54249085781     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2008.07.057     Document Type: Article

References (35)

1. Venkatraman M., and Neumann J.P. Bull Alloy Phase Diagram 11 1 (1990) 16
2. Muller L. Ann Phys 15 7 (1930) 9
3. Waterstrat R.M. Metall Trans 4 (1973) 1585
4. Kay D.A.R., and Mohanty A.K. Metall Trans 1 (1970) 303
5. Schwerdtfeger K., and Muan A. Trans AIME 233 (1965) 1904
6. Oikawa K., Qin G.W., Ikeshoji T., Kitakami O., et al. J Magn Magn Mater 236 (2001) 220
7. Hohenberg P., and Kohn W. Phys Rev 136 (1964) 864
8. Kohn W., and Sham L.J. Phys Rev B 140 (1965) A1133
9. Jiang C., and Gleeson B. Acta Mater 54 (2006) 4101
10. Turchi P.E.A., Abrikosov I.A., et al. CALPHAD 31 (2007) 4
11. Kresse G., and Furthmuller J. Comput Mater Sci 6 (1996) 15
12. Perdew J.P., Burke K., and Ernzerhof M. Phys Rev Lett 77 (1996) 3865
13. Kresse G., and Joubert D. Phys Rev B (Condensed Matter) 59 3 (1999) 1758
14. Blochl P.E. Phys Rev B (Condensed Matter) 50 24 (1994) 17953
15. Monkhorst H.J., and Pack J.D. Phys Rev B 13 (1976) 5188
16. Redlich O., and Kister A. Ind Eng Chem 40 (1948) 345
17. Hillert M., and Staffansson L.I. Acta Chem Scand 24 10 (1970) 3618
18. Hillert M. J Alloys Comp 320 (2001) 161
19. Du Y., and Schuster J.C. Scand J Metall 31 1 (2002) 25
20. Fowler R.H. Statistical mechanics. 2nd ed. (1938), Cambridge University Press, Cambridge p. 162-164
21. Yang C.N. J Chem Phys 13 (1945) 66
22. Yang C.N., and Li Y. Chin J Phys 7 (1947) 59
23. Li Y. J Chem Phys 17 (1949) 447
24. Li Y. Phys Rev 76 (1949) 972
25. Oates W.A., Wenzl H., and Mohri T. CALPHAD 20 (1996) 1
26. Oates W.A., Zhang F., Chen S.-L., and Chang Y.A. Phys Rev B 59 17 (1999) 11211
27. Cao W., Chang Y.A., Zhu J., Chen S.-L., and Oates W.A. Acta Mater 53 (2005) 331
28. Cao W., Zhu J., Yang Y., Zhang F., Chen S.-L., Oates W.A., et al. Acta Mater 53 (2005) 4189
29. Zhang C., Zhu J., Bengtson A., Morgan D., Zhang F., Cao W.-S., et al. Acta Mater 56 11 (2008) 2576
30. Zhang F., Chang Y.A., Du Y., Chen S.-L., and Oates W.A. Acta Mater 51 (2003) 207
31. Paduani C., and Krause J.C. Braz J Phys 36 4A (2006) 1262
32. Kussman A., Muller K., and Raub E. Z Metallk 59 (1968) 859
33. Pandat 7.0-Phase diagram calculation software for multicomponent systems. Madison, WI: CompuTherm LLC; 2007.
34. Suss R, Cornish LA. In: Proceedings - Microscopy Society of South Africa, vol. 35; 2005. p. 9.
35. Dinsdale A.T. CALPHAD 15 (1991) 317