Thermodynamics of ordered and disordered phases in the binary Mo-Ru system

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 18, 2007, Pages

  Kissavos, A E ^a   Shallcross, S ^b   Kaufman, L ^c   Granas O ^d   Ruban, A V ^e   Abrikosov, I A ^a  

^a LINKÖPING UNIVERSITY   (Sweden)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^c CALPHAD Inc   (United States)

^d Box 530   (Sweden)

^e ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34347348271     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.184203     Document Type: Article

References (50)

1. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
3. V. Blum and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72. 020104 72, 020104 (R) (2005).
4. P. E. A. Turchi, V. Drchal, and J. Kudrnovsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.064202 74, 064202 (2006).
5. S. Curtarolo, D. Morgan, and G. Ceder, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. CCCTD6 0364-5916 10.1016/j.calphad.2005.01.002 29, 163 (2005).
6. L. Kaufman and H. Bernstein, Computer Calculations of Phase Diagrams (Academic, New York, 1970).
7. A. E. Kissavos, S. Shallcross, V. Meded, L. Kaufman, and I. A. Abrikosov, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. CCCTD6 0364-5916 10.1016/j.calphad.2005.04.002 29, 17 (2005).
8. D. Shin, R. Arroyave, Z.-K. Liu, and A. Van de Walle, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.024204 74, 024204 (2006).
9. P. E. A. Turchi, I. A. Abrikosov, B. Burton, S. G. Fries, G. Grimvall, L. Kaufman, P. A. Korzhavyi, V. Rao Manga, M. Ohno, A. Pisch, A. Scott, and W. Zhang, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. CCCTD6 0364-5916 31, 4 (2007).
10. For a review see Challenges in Plutonium Science, Los Alamos Science No. 26, edited by, N. G. Cooper, (Los Alamos National Laboratory, Los Alamos, 2000).
11. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K Liu, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. CCCTD6 0364-5916 10.1016/j.calphad.2004.05.002 28, 79 (2004).
12. G. Grimvall, M. Thiessen, and A. F. Guillermet, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.36.7816 36, 7816 (1987).
13. L. Kaufman, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. CCCTD6 0364-5916 25, 141 (2001).
14. J. O. Anderson, A. F. Guillermet, and P. Gustafssen, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. CCCTD6 0364-5916 11, 361 (1987).
15. H. L. Skriver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.31.1909 31, 1909 (1985).
16. J. A. Moriarty, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.2004 45, 2004 (1992).
17. B. K. Godwal and R. Jeanloz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7440 41, 7440 (1990).
18. P. Soderlind, R. Ahuja, O. Eriksson, B. Johansson, and J. M. Wills, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.9365 49, 9365 (1993).
19. E. A. Smirnova, R. Ahuja, Yu. Kh. Vekilov, B. Johansson, Y. K. Vohra, and I. A. Abrikosov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.024110 66, 024110 (2002).
20. K. Persson, M. Ekman, and G. Grimvall, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.9999 60, 9999 (1999).
21. I. A. Abrikosov, A. V. Ruban, B. Johansson, and H. L. Skriver, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(97)00179-1 10, 302 (1998).
22. P. Olsson, I. A. Abrikosov, L. Vitos, and J. Wallenius, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/S0022-3115(03)00207-1 321, 84 (2003).
23. Lectures on Methods of Electronic Structure Calculations, edited by, O. K. Andersen,,, O. Jepsen,, and, G. Krier,, in, V. Kumar,,, O. K. Andersen,, and, A. Mookerjee, (World Scientific, Singapore, 1994), pp. 63-124.
24. O. K. Andersen, C Arcangeli, R. W. Tank, T. Saha-Dasgupta, G. Krier, O. Jepsen, and I. Dasgupta, in Tight-Binding Approach to Computational Materials Science, MRS Symposia Proceedings Vol. 491, edited by, P. E. A. Turchi,,, A. Gonis,, and, L. Colombo, (Materials Research Society, Pittsburgh 1998), p. 3.
25. L. Vitos, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.014107 64, 014107 (1996).
26. L. Vitos, J. Kollár, and H. L. Skriver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.13521 55, 13521 (1997).
27. J. Kollár, L. Vitos, and H. L. Skriver, Electronic Structure and Physical Properties of Solids: The Uses of the LMTO Method, Lecture Notes in Physics, edited by, H. Dreyss, (Springer-Verlag, Berlin, 2000), pp. 85-113.
28. J. S. Faulkner, Prog. Mater. Sci. PRMSAQ 0079-6425 10.1016/0079-6425(82) 90005-6 27, 1 (1982).
29. I. A. Abrikosov, Y. H. Vekilov, P. A. Korzhavyi, A. V. Ruban, and L. E. Shilkrot, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(92)90902-L 83, 867 (1992).
30. P. A. Korzhavyi, A. V. Ruban, I. A. Abrikosov, and H. L. Skriver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.5773 51, 5773 (1995).
31. A. V. Ruban, S. Shallcross, S. I. Simak, and H. L. Skriver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.125115 70, 125115 (2004).
32. L. Vitos, I. A. Abrikosov, and B. Johansson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.156401 87, 156401 (2001).
33. A. E. Kissavos, S. I. Simak, P. Olsson, L. Vitos, and I. A. Abrikosov, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2005.04.001 35, 1 (2006).
34. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
35. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
36. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.13115 48, 13115 (1993).
37. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
38. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
39. A. Zunger, S. H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.65.353 65, 353 (1990).
40. I. A. Abrikosov, S. I. Simak, B. Johansson, A. V. Ruban, and H. L. Skriver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.9319 56, 9319 (1997).
41. H. Kleykamp, J. Nucl. Mater. JNUMAM 0022-3115 167, 49 (1989).
42. A. V. Ruban, S. I. Simak, S. Shallcross, and H. L. Skriver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.214302 67, 214302 (2003).
43. F. Ducastelle, Order and Phase Stability in Alloys (North-Holland, Amsterdam, 1991).
44. A. V. Ruban and H. L. Skriver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.024201 66, 024201 (2002).
45. A. V. Ruban, S. I. Simak, P. A. Korzhavyi, and H. L. Skriver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.024202 66, 024202 (2002).
46. M. Sanati, L. G. Wang, and A. Zunger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.045502 90, 045502 (2003).
47. R. Drautz, A. Diaz-Ortiz, M. Fähnle, and H. Dosch, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.067202 93, 067202 (2004).
48. P. A. Korzhavyi, B. Sundman, M. Selleby, and B. Johansson, Atomic, Electronic, and Magnetic Structure of Iron-Based Sigma-Phases, Materials Research Society Symposia Proceedings Vol. 842 (Materials Research Society, Pittsburgh, 2005), p. S4.10.1.
49. R. Hultgren, P. D. Desai, D. T. Hawkins, M. Gleiser, and K. K. Kelley, Selected Values of Thermodynamic Properties of Binary Alloys (American Society for Metals, Metals Park, OH, 1973).
50. J. C. Gachon (private communications).