Theoretical study of the Mo-Ru sigma phase

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 32, Issue 1, 2008, Pages 171-176

  Granas O ^a   Korzhavyi, P A ^b   Kissavos, A E ^c   Abrikosov, I A ^c  

^a Box 530   (Sweden)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^c LINKÖPING UNIVERSITY   (Sweden)

Author keywords

Ab initio calculations; Mo Ru; Sigma phase; Site occupancy; Thermodynamic properties

Indexed keywords

CRYSTALLOGRAPHY; ELECTRON ENERGY LEVELS; MATHEMATICAL MODELS; PARAMETER ESTIMATION; RUTHENIUM; THERMODYNAMIC PROPERTIES;

SIGMA PHASE; SITE OCCUPANCY;

MOLYBDENUM;

EID: 44349130508     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2007.06.001     Document Type: Article

References (32)

1. Hall E., and Algie S. The sigma phase. Metall. Rev. 11 (1966) 61-88
2. 0.434. J. Chem. Thermodyn. 16 8 (1984) 743-752
3. Korzhavyi P., Sundman B., Selleby M., and Johansson B. Atomic, electronic, and magnetic structure of iron-based sigma-phases. Mater. Res. Soc. Symp. Proc. 842 (2005) S4.10.1
4. Zhao J.-C., and Westbrook J. Ultrahigh-temperature materials for jet engines. MRS Bull. 28 9 (2003) 622-630
5. Ansara I., Chart T.G., Guillermet A.F., Hayes F.H., Kattner U.R., Pettifor D.G., Saunders N., and Zeng K. Thermodynamic modelling of solutions and alloys - Schloss Ringberg, March 10 to March 16, 1996 - Group 2: Alloy system I - Thermodynamic modelling of selected topologically close-packed intermetallic compounds. CALPHAD 21 2 (1997) 171-218
6. Turchi P.E.A., Abrikosov I.A., Burton B., Fries S.G., Grimvall G., Kaufman L., Korzhavyi P.A., Rao Manga V., Ohno M., Pisch A., Scott A., and Zhang W. CALPHAD 31 1 (2007) 4-27
7. Fries S., and Sundman B. Using Re-W sigma-phase first-principles results in the Bragg-Williams approximation to calculate finite-temperature thermodynamic properties. Phys. Rev. B 66 1 (2002) 012203
8. Sluiter M.H.F., Esfarjani K., and Kawazoe Y. Phys. Rev. Lett. 75 17 (1995) 3142-3145
9. Berne C., Sluiter M., Kawazoe Y., and Pasturel A. Ordering effects in the Re-W and Re-Ta sigma phases. J. Phys. - Condens. Matter 13 42 (2001) 9433-9443
10. Berne C., Sluiter M., Kawazoe Y., Hansen T., and Pasturel A. Site occupancy in the Re-W sigma phase. Phys. Rev. B 64 14 (2001) 144103
11. Houserova J., Vrestal J., and Sob M. Phase diagram calculations in the Co-Mo and Fe-Mo systems using first-principles results for the sigma phase. CALPHAD 29 2 (2005) 133-139
12. Hillert M. The compound energy formalism. J. Alloys Compounds 320 2 (2001) 161-176
13. Hohenberg P., and Kohn W. Inhomogeneous electron gas. Phys. Rev. 136 3B (1964) 864-871
14. Kohn W., and Sham L. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140 4A (1965) 1133-1138
15. Kresse G., and Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59 3 (1999) 1758-1775
16. Kresse G., and Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6 (1996) 15-50
17. Blöchl P. Projector augmented-wave method. Phys. Rev. B 50 24 (1994) 17953-17979
18. Perdew J., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 18 (1996) 3865-3868
19. Monkhorst H.J., and Pack J.D. Special points for brillouin-zone integrations. Phys. Rev. B 13 12 (1976) 5188-5192
20. Ruban A.V., Abrikosov I.A., and Skriver H.L. Electronic structure and thermodynamicproperties of ordered, partially ordered and random Cu-Au and Ni-Pt alloys. Phys. Rev. B 51 19 (1995) 12958-12968
21. Kissavos A.E., Shallcross S., Kaufman L., Grånäs O., Ruban A.V., and Abrikosov I.A. Thermodynamics of ordered and disordered phases in the binary MoRu system. Phys. Rev. B 75 18 (2007) 184203(8)
22. Kleykamp H. Constitution and thermodynamics of the Mo-Ru, Mo-Pd, Ru-Pd and Mo-Ru-Pd systems. J. Nucl. Mater. 167 (1989) 49-63
23. Grimvall G., Thiessen M., and Guillermet A.F. Phys. Rev. B 36 15 (1987) 7816-7826
24. Persson K., Ekman M., and Grimvall G. Phys. Rev. B 60 14 (1999) 9999-10007
25. Kissavos A., Shallcross S., Meded V., Kaufman L., and Abrikosov I. A critical test of ab initio and calphad methods: The structural energy difference between bcc and hcp molubdenum. CALPHAD 29 1 (2005) 17-23
26. Murnaghan F.D. Amer. J. Math. 59 2 (1937) 235-260
27. Katahara K.V., Manghnani M.H., and Fisher E.S. Pressure derivatives of the elastic moduli of bcc Ti-V-Cr, Nb-Mo and Ta-W alloys. J. Phys. F. Met. Phys. 9 55 (1979) 773-790
28. Fisher E.S., and Dever D. Temperature dependence of elastic moduli of ruthenium, rhenium, cobalt, dysprosium, and erbium; a study of the elastic anisotropy-phase transformation relation. Trans. Metall. Soc. AIME 239 1 (1967) 48-57
29. Bucher E., Heiniger F., and Müller J. Helv. Phys. Acta 34 (1961) 843-858
30. Anderson E., and Hume-Rothery W. J. Less-Common Met. 2 (1960) 443-450
31. Kasper J., and Waterstrat R. Ordering of atoms in the sigma-phase. Acta Crystallogr. 9 (1955) 289
32. Yakel H. Atom distributions in sigma phases. I. Fe and Cr atom distributions in a binary sigma phase equilibrated at 1063, 1013 and 923 k. Acta Crystallogr. B 39 1 (1983) 20-28