Ordering tendencies in the binary alloys of Rh, Pd, Ir, and Pt: Density functional calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 74, Issue 14, 2006, Pages

  Kolb, Brian ^a   Müller, Stefan ^b   Botts, David B ^a   Hart, Gus L W ^a,c  

^a NORTHERN ARIZONA UNIVERSITY   (United States)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c Brigham Young University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33750478661     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.144206     Document Type: Article

References (47)

1. E. Raub, J. Less-Common Met. JCOMAH 0022-5088 10.1016/0022-5088(59)90014- 1 1, 3 (1959).
2. Binary Alloy Phase Diagrams, edited by, T. B. Massalski,,, H. Okamoto,,, P. R. Subramanian,, and, L. Kacprzak, (American Society for Metals, Metals Park, OH, 1990).
3. Z. W. Lu, S.-H. Wei, and A. Zunger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.66.1753 66, 1753 (1991).
4. Z. W. Lu, B. M. Klein, and A. Zunger, J. Phase Equilib. JPEQE6 1054-9714 16, 36 (1995).
5. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
6. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
7. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
8. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
9. Y. Wang and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.13298 44, 13298 (1991).
10. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
11. S. Froyen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.39.3168 39, 3168 (1989).
12. R. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990).
13. G. Henkelman, A. Arnaldsson, and H. Jónsson, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2005.04.010 36, 354 (2006).
14. J. M. Sanchez and D. de Fontaine, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.25.1759 25, 1759 (1982).
15. J. M. Sanchez, F. Ducastelle, and D. Gratias, Physica A PHYADX 0378-4371 10.1016/0378-4371(84)90096-7 128, 334 (1984).
16. D. de Fontaine, Solid State Phys. SSPHAE 0081-1947 47, 33 (1994).
17. L. G. Ferreira, S.-H. Wei, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3197 40, 3197 (1989).
18. A. Zunger, in Statics and Dynamics of Alloy Phase Transitions, edited by, P. E. A. Turchi, and, A. Gonis,, NATO Advanced Studies Institute, Series B: Physics (Plenum Press, New York, 1994), pp. 361-419.
19. D. B. Laks, L. G. Ferreira, S. Froyen, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.12587 46, 12587 (1992).
20. A. Zunger, L. G. Wang, G. L. W. Hart, and M. Sanati, Modell. Simul. Mater. Sci. Eng. MSMEEU 0965-0393 10.1088/0965-0393/10/6/306 10, 685 (2002).
21. G. L. W. Hart, V. Blum, M. J. Walorski, and A. Zunger, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1374 4, 391 (2005).
22. V. Blum, G. L. W. Hart, M. J. Walorski, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.165113 72, 165113 (2005).
23. A. van de Walle and G. Ceden, J. Phase Equilib. JPEQE6 1054-9714 10.1361/105497102770331596 23, 348 (2002).
24. V. Blum and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70. 155108 70, 155108 (2004).
25. J. Shao, J. Am. Stat. Assoc. JSTNAL 0162-1459 10.2307/2290328 88, 486 (1993).
26. K. Baumann, Trends Analyt. Chem. ZZZZZZ 0167-2940 22, 395 (2003).
27. D. D. Richardson and J. Mahanty, J. Phys. C JPSOAW 0022-3719 10, 3971 (1977).
28. L. G. Ferreira, S.-H. Wei, and A. Zunger, Int. J. Supercomput. Appl. IJSAE9 0890-2720 5, 34 (1991).
29. B. Predel, Phase Equilibria, Crystallographic and Thermodynamic Data of Binary Alloys, edited by, O. Madelung,, Landolt-Börnstein, New Series, Group IV, Vol. 5, Pt. a (Springer, Berlin, 1991).
30. C. Steiner, B. Schönfeld, M. J. Portmann, M. Kompatscher, G. Kostorz, A. Mazuelas, T. Metzger, J. Kohlbrecher, and B. Deme, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.104204 71, 104204 (2005).
31. E. Raub and W. Plate, Z. Metallkd. ZEMTAE 0044-3093 48, 444 (1957).
32. E. Raub and E. Roeschel, Z. Metallkd. ZEMTAE 0044-3093 55, 320 (1964).
33. L. Pauling, The Nature of the Chemical Bond and the Structure of Molecules and Crystals (Cornell University Press, Oxford, 1960).
34. A. L. Allred and E. G. Rochow, J. Inorg. Nucl. Chem. JINCAO 0022-1902 10.1016/0022-1902(58)80003-2 5, 264 (1958).
35. M. C. Ball and A. H. Norbury, Physical Data for Inorganic Chemists (Longmans, London, 1974).
36. This analysis, however, allows us to devise a qualitative electronegativity scale for the Rh-Pd-Ir-Pt quartet. Although there were no large electronegativity differences, we find that the electronegativities generally increase in the order Rh
37. R. E. Watson and L. H. Bennett, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.18.6439 18, 6439 (1978).
38. A. R. Miedema, P. F. de Chĝtel, and F. R. Boer, Physica B & C PHBCDQ 0378-4363 10.1016/0378-4363(80)90054-6 100B, 1 (1980).
39. A. Miedema, Philips Tech. Rev. PTREAN 0031-7926 36, 217 (1976).
40. D. G. Pettifor, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/19/3/002 19, 285 (1986).
41. A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.22.5839 22, 5839 (1980).
42. We used "SQS-8," an eight-atom special quasirandom structure best described as an A2 B3 A2 B1 superlattice in the [113] direction. See
43. S.-H. Wei, L. G. Ferreira, J. E. Bernard, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.9622 42, 9622 (1990).
44. G. Tréglia and F. Ducastelle, J. Phys. F: Met. Phys. JPFMAT 0305-4608 10.1088/0305-4608/17/9/018 17, 1935 (1987).
45. Z. W. Lu, S.-H. Wei, and A. Zunger, Europhys. Lett. EULEEJ 0295-5075 21, 221 (1993).
46. L. G. Wang and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.092103 67, 092103 (2003).
47. 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).