First-principles aided thermodynamic modeling of the Nb-Re system

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 41, Issue , 2013, Pages 119-127

  Liu, Xuan L ^a   Hargather, Chelsey Z ^a   Liu, Zi Kui ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

CALPHAD; First principles; Nb Re; Special quasirandom; Structures; Thermodynamic modeling

Indexed keywords

CALPHAD; FIRST-PRINCIPLES; NB-RE; QUASI-RANDOM; THERMODYNAMIC MODELING;

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; MIXING; PHASE DIAGRAMS; SOLID SOLUTIONS; STRUCTURE (COMPOSITION);

CALCULATIONS;

EID: 84876260084     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2013.02.006     Document Type: Article

References (40)

1. K.S. O'Hara, L.J. Carroll, General Electric Company, US Patent No. 11/964664, 2011.
2. Z.-K. Liu J. Phase Equilibria Diffusion 30 2009 517 534
3. J.-M. Joubert Prog. Mater. Sci. 53 2008 528 583
4. J.-M. Joubert, and M. Phejar Prog. Mater. Sci. 54 2009 945 980
5. P. Greenfield, and P.A. Beck Trans. Met. Soc. AIME 206 1956 265 276
6. A.G. Knapton J. Less Common Met. 1 1959 480 486
7. B.C. Giessen, R. Nordheim, and N.J. Grant Trans. Met. Soc. AIME 221 1961 1009 1013
8. E.M. Savitskii, M.A. Tylkina, and K.B. Povarova Sov. J. At. Energy 7 1961 937 940
9. A. Zunger, S.-H. Wei, L.G. Ferreira, and J.E. Bernard Phys. Rev. Lett. 65 1990 353 356
10. R. Steadman, and P.M. Nuttall Acta Crystallogr. 17 1964 62 63
11. A.T. Dinsdale CALPHAD 15 1991 317 425
12. O. Redlich, and A.T. Kister Ind. Eng. Chem. 40 1948 345 348
13. M. Hillert J. Alloys Compd. 320 2001 161 176
14. Z.-K. Liu, and Y.A. Chang J. Alloys Compd. 299 2000 153 162
15. S.H. Lee, and Z.-K. Liu CALPHAD 34 2010 134 137
16. A. van de Walle, M. Asta, and G. Ceder CALPHAD 26 2002 539 553
17. S.-L. Shang, Y. Wang, D. Kim, and Z.-K. Liu Comput. Mater. Sci. 47 2010 1040 1048
18. Y. Wang, Z.-K. Liu, and L.-Q. Chen Acta Mater. 52 2004 2665 2671
19. F. Birch Phys. Rev. 71 1947 809 824
20. Z.-G. Mei, S.-L. Shang, Y. Wang, and Z.-K. Liu Phys. Rev. B 80 2009
21. C.L. Zacherl, S.-L. Shang, A. Saengdeejing, and Z.-K. Liu, CALPHAD 38, (2012) 71-80.
22. V.L. Moruzzi, J.F. Janak, and K. Schwarz Phys. Rev. B 37 1988 790 799
23. G. Kresse, and J. Furthmüller Phys. Rev. B Condens. Matter 54 1996 11169 11186
24. P.E. Blöchl Phys. Rev. B 50 1994 17953 17979
25. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758 1775
26. J. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
27. G. Kresse, and M. Marsman J. Furthmüller VASP Manual 2011
28. M. Methfessel, and A.T. Paxton Phys. Rev. B 40 1989 3616 3621
29. P.E. Blöchl, O. Jepsen, and O.K. Andersen Phys. Rev. B 49 1994 16223 16233
30. D. Shin, R. Arróyave, Z.-K. Liu, and A. Van de Walle Phys. Rev. B 74 2006 24204
31. C. Jiang, C. Wolverton, J. Sofo, L.-Q. Chen, and Z.-K. Liu Phys. Rev. B 69 2004 214202
32. C. Wolverton Acta Mater. 49 2001 3129 3142
33. A.C. Lieser, C.L. Zacherl, A. Saengdeejing, and Z.-K. Liu CALPHAD 38 2012 92 99
34. C. Kittel Introduction to Solid State Physics 1995 Wiley New York p. 688
35. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244 13249
36. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.Q. Chen, and Z.K. Liu CALPHAD 28 2004 79 90
37. C. Zacherl, J. Saal, Y. Wang, and Z.K. Liu Intermetallics 18 2010 2412 2418
38. C.L. Zacherl, S.-L. Shang, A. Saengdeejing, and Z.-K. Liu CALPHAD 38 2012 71 80
39. O. Levy, M. Jahnátek, R.V. Chepulskii, G.L.W. Hart, and S. Curtarolo J. Am. Chem. Soc. 133 2010 158 163
40. J.-O. Andersson, and B. Sundman CALPHAD 11 1987 83 92