Importance of thermal disorder on the properties of alloys: Origin of paramagnetism and structural anomalies in bcc-based Fe 1-xAl x

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 6, 2005, Pages

  Smirnov, A V ^a   Shelton, W A ^a   Johnson, D D ^b  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b University of Illinois at Urbana Champaign   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY; ALUMINUM; IRON;

ARTICLE; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; MAGNETISM; STOICHIOMETRY; STRUCTURE ANALYSIS; TEMPERATURE DEPENDENCE; TEMPERATURE SENSITIVITY;

EID: 16244395507     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.064408     Document Type: Article

References (50)

1. M. J. Besnus, A. Herr, and A. J. P. Meyer, J. Phys. F: Met. Phys. 5, 2138 (1975).
2. A. Parthasarathi and P. A. Beck, Solid State Commun. 18, 211 (1976).
3. H. Domke and L. K. Thomas, J. Magn. Magn. Mater. 45, 305 (1984).
4. J. Bogner, W. Steiner, M. Reissner, P. Mohn, P. Blaha, K. Schwarz, R. Krachler, H. Ipser, and B. Sepiol, Phys. Rev. B 58, 14 922 (1998).
5. A. R. Williams, J. Kübler, and C. D. Gellat, Phys. Rev. B 19, 6094 (1979).
6. H. Chacham, E. Galvao da Silva, D. Guenzburger, and D. E. Ellis, Phys. Rev. B 35, 1602 (1987).
7. V. Sundararajan, B. R. Sahu, D. G. Kanhere, P. V. Panat, and G. P. Das, J. Phys.: Condens. Matter 7, 6019 (1995).
8. S. K. Bose, V. Drchal, J. Kudrnovsky, O. Jepsen, and O. K. Andersen, Phys. Rev. B 55, 8184 (1997).
9. N. I. Kulikov, A. V. Postnikov, G. Borstel, and J. Braun, Phys. Rev. B 59, 6824 (1999).
10. W. Hume-Rothery, R. E. Smallman, and C. W. Haworth, The Structure of Metals and Alloys (The Metals and Metallurgy Trust of the Institute of Metals and Institution of Metallurgists, London, 1969), pp. 172-173.
11. I. Baker and P. R. Munroe, in High Temperature Aluminides and Intermetallics, edited by S. H. Whang, C. Liu, D. Pope, and J. Stiegler (Minerals, Metals, Material Society, Materials Park, OH, 1990), pp. 425-452.
12. C. T. Liu, E. H. Lee, and C. G. Mckamey, Scr. Metall. 23, 875 (1989).
13. S. Takahashi and Y. Umakoshi, J. Phys.: Condens. Matter 3, 5805 (1991).
14. P. Nagpal and I. Baker, Metall. Trans. A 21A, 2281 (1990).
15. Y. A. Chang, L. M. Pike, C. T. Liu, A. R. Bilbrey, and D. S. Stone, Intermetallics 1, 107 (1993).
16. D. Weber, M. Meurtin, D. Paris, A. Fourdeux, and P. Lesbats, J. Phys.: Condens. Matter 7, 332 (1997).
17. C. L. Fu, Y. Y. Ye, M. H. Yoo, and K. M. Ho, Phys. Rev. B 48, 6712 (1993).
18. Theory of the Inhomogeneous Gas, edited by S. Lundqvist and N. H. March (Plenum, New York, 1983).
19. C. Elsässer, J. Zhu, S. G. Louie, M. Faahnle, and C. T. Chan, J. Phys.: Condens. Matter 10, 5081 (1998).
20. F. Lechermann, F. Welsch, C. Elsässer, C. Ederer, M. Fähnle, J. M. Sanchez, and B. Meyer, Phys. Rev. B 65, 132104 (2002).
21. P. Mohn, C. Persson, P. Blaha, K. Schwarz, P. Novak, and H. Eschrig, Phys. Rev. Lett. 87, 196401 (2001).
22. A. G. Petukhov, I. I. Mazin, L. Chioncel, and A. I. Lichtenstein, Phys. Rev. B 67, 153106 (2003).
23. A. J. Bradley and A. H. Jay, Proc. R. Soc. London 136, 210 (1932).
24. A. Taylor and R. M. Jones, Phys. Chem. Solids 6, 16 (1958).
25. A. Lawley and R. W. Cahn, Phys. Chem. Solids 20, 204 (1961).
26. D. D. Johnson, A. V. Smirnov, J. B. Staunton, F. J. Pinski, and W. A. Shelton, Phys. Rev. B 62, R11 917 (2000).
27. P. A. Korzhavyi et al., Phys. Rev. Lett. 88, 187202 (2002).
28. G. Brown, B. Kraczek, A. Janotti, T. C. Schulthess, G. M. Stocks, and D. D. Johnson, Phys. Rev. B 68, 052405 (2003).
29. J. Korringa, Physica (Utrecht) 13, 392 (1947).
30. W. Kohn and N. Rostoker, Phys. Rev. 94, 1111 (1954).
31. U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972).
32. max = 3; a semi-circular contour in complex plane with 18 points is used to integrate the Green's function over energy; at each energy, a Brillouin zone integration is performed by a special k-points method with 144 k-points. Such choices provides better than 0.1 mRy/atom relative accuracy in total energy.
33. N. Zarkevich, D. Johnson, and A. Smirnov, Acta Mater. 50, 2443 (2002).
34. D. D. Johnson, D. M. Nicholson, F. J. Pinski, B. L. Györffy, and G. M. Stocks, Phys. Rev. Lett. 56, 2088 (1986).
35. D. D. Johnson, D. M. Nicholson, F. J. Pinski, B. L. Györffy, and G. M. Stocks, Phys. Rev. B 41, 9701 (1990).
36. D. D. Johnson and F. J. Pinski, Phys. Rev. B 48, 11553 (1993).
37. H. Hasegawa, J. Phys. Soc. Jpn. 46, 1504 (1979).
38. J. Staunton, B. L. Györffy, A. J. Pindor, G. M. Stocks, and H. Winter, J. Phys. F: Met. Phys. 15, 1387 (1985).
39. J. Hubbard, Phys. Rev. B 20, 4584 (1979).
40. D. D. Johnson, F. J. Pinski, and J. B. Staunton, J. Appl. Phys. 61, 3715 (1987).
41. D. D. Johnson, F. J. Pinski, J. B. Staunton, B. L. Györffy, and G. M. Stocks, in Physical Metallurgy of Controlled Expansion "INVAR-type" Alloys, edited by K. Russell and D. Smith (Minerals, Metals, Materials Society, Materials Park, OH, 1989), pp. 3-24.
42. D. D. Johnson and W. A. Shelton, in The INVAR Effect-A Centennial Symposium, edited by J. Wittenauer (Minerals, Metals, Materials Society, Materials Park, OH, 1997), p. 6374.
43. A. G. Khachaturyan, Theory of Structural Phase Transformations in Solids (Wiley, New York, 1983), pp. 45 and 46.
44. V. L. Moruzzi, Phys. Rev. B 41, 6939 (1990).
45. V. L. Moruzzi and P. M. Marcus, Phys. Rev. B 45, 2934 (1992).
46. J. Staunton, B. L. Gyorffy, G. M. Stocks, and J. Wadsworth, J. Phys. F: Met. Phys. 16, 1761 (1986).
47. D. J. Singh, W. E. Pickett, and H. Krakauer, Phys. Rev. B 43, 11 628 (1991).
48. V. Crisan, P. Entel, H. Ebert, H. Akai, D. D. Johnson, and J. B. Staunton, Phys. Rev. B 66, 014416 (2002).
49. Y. P. Selisskiy, Fiz. Met. Metalloved. 4, 191 (1957).
50. P. Shukla and M. Wortis, Phys. Rev. B 21, 159 (1980).