A combined first-principles/CALPHAD modeling of the Al-Ir system

Acta Materialia

Volumn 54, Issue 15, 2006, Pages 4101-4110

  Jiang, Chao ^a   Gleeson, Brian ^a,b  

^a Iowa State University of Science and Technology   (United States)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

Aluminum alloys; CALPHAD; First principles electron theory; Thermodynamics

Indexed keywords

ALGORITHMS; ENTHALPY; INTERMETALLICS; MATHEMATICAL MODELS; PHASE EQUILIBRIA; TERNARY SYSTEMS; THERMODYNAMICS;

CALPHAD; FIRST PRINCIPLES ELECTRON THEORY; QUASI HARMONIC APPROXIMATION; SUPERCELL METHOD ';

ALUMINUM ALLOYS;

EID: 33746761020     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2006.03.058     Document Type: Article

References (52)

1. Yamabe-Mitarai Y., Aoki H., Hill P., and Harada H. Scripta Mater 48 (2003) 565-570
2. Lee K.N., and Worrell W.L. Oxidat Met 32 (1989) 357-369
3. Hosoda H., Miyazaki S., and Hanada S. Intermetallics 8 (2000) 1081-1090
4. Jung W.G., and Kleppa O.J. Metall Trans B 23 (1992) 53-56
5. Andersson J.O., Helander T., Hoglund L., Shi P.F., and Sundman B. Calphad 26 (2002) 273-312
6. Kohn W., and Sham L. Phys Rev A 140 (1965) 1133
7. Wolverton C., Yan X.Y., Vijayaraghavan R., and Ozolins V. Acta Mater 50 (2002) 2187-2197
8. Axler K.M., Foltyn E.M., Peterson D.E., and Hutchinson W.B. J Less-Common Met 156 (1989) 213-219
9. Edshammar L.E. Acta Chem Scand 22 (1968) 2822-2826
10. Edshammar L.E. Acta Chem Scand 21 (1967) 1104-1105
11. Grin Y., and Peters K. Z Kristallogr 212 (1997) 439-444
12. Esslinger P., and Schubert K. Z Metallkd 48 (1957) 126-134
13. Hill P.J., Cornish L.A., and Witcomb M.J. J Alloys Compd 280 (1998) 240-250
14. Bostrom M., Niewa R., Prots Y., and Grin Y. J Solid State Chem 178 (2005) 339-345
15. Blöchl P.E. Phys Rev B 50 (1994) 17953
16. Kresse G., and Joubert J. Phys Rev B 59 (1999) 1758
17. Kresse G., and Furthmuller J. Phys Rev B 54 (1996) 11169
18. Kresse G., and Furthmuller J. Comput Mater Sci 6 (1996) 15-50
19. Perdew J.P., and Wang Y. Phys Rev B 45 (1992) 13244
20. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., et al. Phys Rev B 46 (1992) 6671
21. Monkhorst H.J., and Pack J.D. Phys Rev B 13 (1972) 5188
22. Ozolins V., Wolverton C., and Zunger A. Phys Rev B 57 (1998) 6427
23. Muller S., and Zunger A. Phys Rev Lett 87 (2001) 165502
24. Blum V., and Zunger A. Phys Rev B 70 (2004) 155108
25. Drautz R., Diaz-Ortiz A., Fahnle M., and Dosch H. Phys Rev Lett 93 (2004) 067202
26. Zunger A., Wei S.H., Ferreira L.G., and Bernard J.E. Phys Rev Lett 65 (1990) 353
27. Wei S.H., Ferreira L.G., Bernard J.E., and Zunger A. Phys Rev B 42 (1990) 9622
28. Wolverton C. Acta Mater 49 (2001) 3129-3142
29. Jiang C., Wolverton C., Sofo J., Chen L.Q., and Liu Z.K. Phys Rev B 69 (2004) 214202
30. Jiang C., Chen L.Q., and Liu Z.K. Acta Mater 53 (2005) 2643-2652
31. Jiang C., Sordelet D.J., and Gleeson B. Phys Rev B 72 (2005) 184203
32. van de Walle A., and Cedar G. Rev Mod Phys 74 (2002) 11-45
33. Wei S.Q., and Chou M.Y. Phys Rev Lett 69 (1992) 2799
34. Heid R., Bohnen K.P., and Ho K.M. Phys Rev B 57 (1998) 7407
35. Frank W., Elsasser C., and Fahnle M. Phys Rev Lett 74 (1995) 1791
36. Kunc K., and Martin R.M. Phys Rev 24 (1981) 2311
37. Baroni S., Giannozzi P., and Testa A. Phys Rev Lett 58 (1987) 1861
38. Heid R., Bohnen K.P., Felix K., Ho K.M., and Reichard W. J Phys Condens Mat 10 (1998) 7967-7973
39. van de Walle A., Asta M., and Ceder G. Calphad 26 (2003) 539-553
40. Dinsdale A.T. Calphad 15 (1991) 317-425
41. Redlich O., and Kister A.T. Ind Eng Chem 40 (1948) 345-348
42. Pasturel A., Colinet C., Paxton A.T., and Schilfgaarde M.V. J Phys Condens Mat 4 (1992) 945-959
43. Pasturel A., and Colinet C. Phys Rev B 52 (1995) 15176
44. Wang Y., Liu Z.K., and Chen L.Q. Acta Mater 52 (2004) 2665-2671
45. Ozolins V., and Asta M. Phys Rev Lett 86 (2001) 448
46. Ozolins V., Sadigh B., and Asta M. J Phys Condens Mat 17 (2005) 2197-2210
47. Agren J., Cheynet B., Clavaguera-Mora M.T., Hack K., Hertz J., Sommer F., et al. Calphad 19 (1995) 449-480
48. Bucher E., Brinkman F., Maita J.P., and Cooper A.S. Phys Rev B 1 (1970) 274
49. Chiba A., Ono T., Li X.G., and Takahashi S. Intermetallics 6 (1998) 35
50. Yamabe-Mitarai Y., and Aoki H. Mater Sci Eng A 362 (2003) 152-159
51. Ansara I., Sundman B., and Willemin P. Acta Mater 36 (1988) 977-982
52. Okamoto H. J Phase Equilibria 14 (1993) 257-259