Prediction of the ordering behaviours of the orthorhombic phase based on Ti2AlNb alloys by combining thermodynamic model with ab initio calculation

Intermetallics

Volumn 16, Issue 1, 2008, Pages 42-51

  Wu, Bo ^a,b   Zinkevich, Matvei ^b   Aldinger, Fritz ^b   Chu, Maoyou ^c   Shen, Jianyun ^c  

^a FUZHOU UNIVERSITY   (China)

^b UNIVERSITY OF STUTTGART   (Germany)

^c GENERAL RESEARCH INSTITUTE FOR NONFERROUS METALS   (China)

Author keywords

A. Ternary alloy systems; B. Order disorder transformations; D. Site occupancy; E. Ab initio calculations; E. Phase stability, prediction

Indexed keywords

MATHEMATICAL MODELS; PHASE STABILITY; TITANIUM ALLOYS;

AB INITIO CALCULATIONS; DISORDER TRANSFORMATIONS; SITE OCCUPANCY; TERNARY ALLOY SYSTEMS;

INTERMETALLICS;

EID: 38049013805     PISSN: 09669795     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.intermet.2007.07.007     Document Type: Article

References (54)

1. Rowe RG. US Patent 5032357; 1991.
2. Wu B., Shen J.Y., Zhang Z., Shang S.L., Sun J., Peng D.L., et al. Chin J Rare Metals 26 1 (2002) 12-14 (in Chinese)
3. Chatterjee A., Roessler J.R., Brown L.E., Heitman P.W., and Richardson G.E. In: Nathal M.V., Darolia R., Liu C.T., Martin P.L., Miracle D.B., Wanger R., and Yamaguchi M. (Eds). Structural intermetallics 1997 (1997), The Minerals, Metals and Materials Society 905-911
4. Mao Y., Li S.Q., Zhang J.W., Peng J.H., Zou D.X., and Zhong Z.Y. Intermetallics 8 (2000) 659-662
5. Banerjee D., Gogia A.K., Nandy T.K., and Joshi V.A. Acta Metall 36 4 (1988) 871-882
6. Banerjee D. Prog Mater Sci 42 1-4 (1997) 135-158
7. Omourtague D. In: Westbrook J.H., and Fleischer R.L. (Eds). Intermetallic compounds: principles and practice vol. 1 (1994), Principles. John Wiley & Sons Ltd 771-790
8. Mozer B., Bendersky L.A., Boettinger W.J., and Rowe R.G. Scripta Metall Mater 24 (1990) 2363-2368
9. Muraleedharan K., Nandy T.K., Banerjee D., and Lele S. Intermetallics 3 (1995) 187-199
10. Wu B., Shen J.Y., Chu M.Y., Zhang Z., Sun J., Peng D.L., et al. Intermetallics 10 (2002) 979-984
11. Singh A.K., Nageswara Sarma B., and Lele S. Philos Mag 84 27 (2004) 2865-2876
12. Sarosi P.M., Hriljac J.A., and Jones I.P. Philos Mag 83 35 (2003) 4031-4044
13. Bilbao Crystallographic Server, .
14. Servant C., and Ansara I. CALPHAD 25 4 (2001) 509-525
15. Colinet C. Intermetallics 11 (2003) 1095-1102
16. Saunders N, Miodownik AP. CALPHAD, calculation of phase diagrams: a comprehensive guide. In: Pergamon materials series. New York; 1998.
17. Spender P.J. CALPHAD 25 2 (2001) 163-174
18. Wu B. Ph D dissertation, General Research Institute for Non-ferrous Metals, Beijing, PR China; 2002.
19. Chu MY, Wu B, Shen JY. TOFA2002 - discussion meeting of thermo alloys, 8th-13th September 2002, Rome, Italy; 2002. OR11.
20. Krogh Andersen O. Phys Rev B 12 (1975) 3060-3083
21. Blöchl P.E. Phys Rev B 50 (1994) 17953-17979
22. Kresse G., and Joubert J. Phys Rev B 59 (1999) 1758-1775
23. Vanderbilt D. Phys Rev B 32 (1985) 8412-8415
24. Vanderbilt D. Phys Rev B 41 (1990) 7892-7895
25. Jansen H.J.F., and Freeman A.J. Phys Rev B 30 (1984) 561-569
26. Kresse G., and Hafner J. J Phys Condens Matter 6 (1994) 8245-8257
27. Kresse G., and Furthmüller J. Comput Mater Sci 6 (1996) 15-50
28. Kresse G., and Furthmüller J. Phys Rev B 54 (1996) 11169-11186
29. Hohenberg P., and Kohn W. Phys Rev 136 3B (1964) B864-B871
30. Kohn W., and Sham L.J. Phys Rev 140 (1965) A1133-A1138
31. Perdew J.P., and Wang Y. Phys Rev B 45 (1992) 13244-13249
32. Perdew J.P., Burke K., and Ernzerhof M. Phys Rev Lett 77 (1996) 3865-3868
33. Perdew J.P., Burke K., and Ernzerhof M. Phys Rev Lett 78 (1997) 1396
34. van de Walle A., and Ceder G. Rev Mod Phys 74 (2002) 11-45
35. Wang Y., Liu Z.-K., and Chen L.-Q. Acta Mater 52 (2004) 2665-2671
36. Morishita M., and Koyama K. J Alloys Compd 398 (2005) 12-15
37. Wu B., Zinkevich M., Aldinger F., and Zhang W. J Phys Chem Solids 68 (2007) 570-575
38. Wu B., Zinkevich M., Wang C., and Aldinger F. Rare Metals 25 (2006) 549-555
39. Andersson J.O., Helander T., Höglund L., Shi P.F., and Sundman B. CALPHAD 26 (2002) 273-312
40. Kresse G. VASP, Vienna ab-initio simulation package, .
41. Monkhorst H.J., and Pack J.D. Phys Rev B 13 (1976) 5188-5192
42. Teter M.P., Payne M.C., and Allan D.C. Phys Rev B 40 (1989) 12255-12263
43. Wang Y., Curtarolo S., Jiang C., Arroyave R., Wang T., Ceder G., et al. CALPHAD 28 (2004) 79-90
44. Pawar R.R., and Deshpande V.T. Acta Crystallogr A 24 (1968) 316-317
45. Otte H.M., Montague W.G., and Welch D.O. J Appl Phys 34 (1963) 3149-3150
46. Schimmel H.G., Huot J., Chapon L.C., Tichelaar F.D., and Mulder F.M. J Am Chem Soc 127 (2005) 14348-14354
47. Benedek R., van de Walle A., Gerstl S.S.A., Asta M., Seidman D.N., and Woodward C. Phys Rev B 71 (2005) 094201
48. Cui X.Y., Yang J.L., Li Q.X., Xia S.D., and Wang C.Y. J Phys Condens Matter 11 (1999) 6179-6186
49. Watson R.E., and Weinert M. Phys Rev B 58 (1998) 5981
50. Zou J., Fu C.L., and Yoo M.H. Intermetallics 3 (1995) 265-269
51. Asta M., de Fontaine D., and van Schilfgaarde M. J Mater Res 8 (1993) 2554-2568
52. Hong T., Watson-Yang T.J., Guo X.-Q., Freeman A.J., Oguchi T., and Xu J.H. Phys Rev B 43 (1991) 1940-1947
53. Pearson W.B. A handbook of lattice spacings and structures of metals and alloys vols. 1 and 2 (1987), Pergamon Press, Oxford
54. Hu Q.M., Yang R., Xu D.S., Hao Y.L., Li D., and Wu W.T. Phys Rev B 68 (2003) 054102