Ab initio study of formation energy and magnetism of sigma phase in Cr-Fe and Cr-Co systems

Intermetallics

Volumn 18, Issue 2, 2010, Pages 212-220

  Pavlu J ^a,b   Vrestal J ^a   Sob M ^a,b  

^a MASARYK UNIVERSITY   (Czech Republic)

^b INSTITUTE OF PHYSICS OF MATERIALS   (Czech Republic)

Author keywords

A. Intermetallics; B. Magnetic properties; E. Ab initio calculations

Indexed keywords

A. INTERMETALLICS; AB INITIO STUDY; B. MAGNETIC PROPERTIES; E. AB INITIO CALCULATIONS; ELECTRONIC STRUCTURE CALCULATIONS; ENTHALPIES OF FORMATION; ENTHALPY OF FORMATION; FIRST-PRINCIPLES; FORMATION ENERGIES; MAGNETIC CONFIGURATION; MAGNETIC ORDERING; NEGATIVE VALUES; POSITIVE VALUE; REFERENCE STATE; SIGMA PHASE; STABILIZING EFFECTS; SUB-LATTICES; TOTAL ENERGY DIFFERENCES;

ELECTRONIC STRUCTURE; ENTHALPY; INTERMETALLICS; IRON ALLOYS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; RAPID SOLIDIFICATION;

CHROMIUM;

EID: 70350759674     PISSN: 09669795     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.intermet.2009.07.018     Document Type: Article

References (42)

1. Bain E.C. Chem and Met Eng 28 (1923) 23
2. Villars P., and Calvert L.D. Pearson's handbook of crystallographic data for intermetalic phases (1991), ASM International, Materials Park (OH)
3. Cook A.J., and Jones F.W. J Iron Steel Inst 148 (1943) 217 London
4. 1943;148:223.
5. Yakel H.L. Acta Crystallogr B39 (1983) 20
6. Dickins G.J., Douglas A.M.B., and Taylor W.H. Acta Crystallogr 9 (1956) 297
7. Forsyth J.B., and d'Alte da V. Acta Crystallogr 16 (1963) 509
8. Heino S., Knutson-Wedel E.M., and Karlsson B. Mater Sci Technol 15 (1999) 101
9. Dench W.A. Trans Faraday Soc 59 (1963) 1279
10. Bell H.B., Hajra J.P., Putland F.H., and Spencer P.J. Met Sci Journal 7 (1973) 185
11. Downie D.B., and Arlasan F. J Chem Thermodyn 15 (1983) 654
12. Zubkov AA, Mogutnov BM, Shaposhnikov NG. Dokl Akad Nauk SSSR 1990;311(2):388; Dokl Phys Chem 1990;311:239.
13. Havránková J., Vřešťál J., Wang L.G., and Šob M. Phys Rev B 63 (2001) 174104
14. Sluiter M.H.F., Esfarjani K., and Kawazoe Y. Phys Rev Lett 75 (1995) 3142
15. Cieslak J., Reissner M., Steiner W., and Dubiel S.M. J Magn Magn Mater 534 (2004) 272
16. Cieslak J., Reissner M., Steiner W., and Dubiel S.M. Physica Status Solidi (A) 205 (2008) 1794
17. Korzhavyi P.A., Sundman B., Selleby M., and Johansson B. Mater Res Soc Symp Proc 842 (2005) S4.10.1
18. Udovskii AL, SCTE2008 (16th International conference on solid compounds of transition elements in Dresden) Abstract Book, 2008. Poster No.146-3, p. 139.
19. Kabliman EA, Mirzoev AA, Udovskii AL. Fizika Metallov i Metallovedenie, to be published.
20. Ackland G.J. Phys Rev B 79 (2009) 094202
21. Joubert J.-M. Prog Mater Sci 53 (2008) 528
22. Ansara I., Chart T.G., Fernández Guillermet A., Hayes F.H., Kattner U.R., Pettifor D.G., et al. Calphad 21 (1997) 171
23. Andersen O.K. Phys Rev B 12 (1975) 3060
24. Skriver H.L. The LMTO method (1984), Springer Verlag, Berlin
25. Turek I., Drchal V., Kudrnovský J., Šob M., and Weinberger P. Electronic structure of disordered alloys, surfaces and interfaces (1997), Kluwer, Boston-London-Dordrecht
26. Krier G., Jepsen O., Burkhardt A., and Andersen O.K. Computer code TB-LMTO-ASA version 4.6 (1994), Max-Planck-Institut für Festkörperforschung, Stuttgart
27. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., et al. Phys Rev B 46 (1992) 6671
28. Singh D. Planewaves, pseudopotentials and the LAPW method (1994), Kluwer, Boston
29. Blaha P, Schwarz K, Luitz J. Computer code WIEN97. Vienna: Vienna University of Technology; 1997; improved and updated Unix version of the original copyrighted WIEN code, which was published by Blaha P, Schwarz K, Sorantin P, Trickey SB. Comput Phys Commun 1990;59:399.
30. Kresse G., and Furthmüller J. Comput Mat Sci 6 (1996) 15
31. Kresse G., and Furthmüller J. Phys Rev B 54 (1996) 11169
32. Blöchl P. Phys Rev B 50 (1994) 17953
33. Kresse G., and Joubert J. Phys Rev B 59 (1999) 1758
34. Perdew J.P., Burke K., and Ernzerhof M. Phys Rev Lett 77 (1996) 3865
35. Andersen O.K., Methfessel M., Rodriguez C.O., Blöchl P., and Polatoglou H.M. In: Vitek V., and Srolovitz D.J. (Eds). Atomistic simulation of materials: beyond pair potentials (1989), Plenum, New York-London 1
36. Tank R.W., Arcangeli C., Krier G., Andersen O.K., and Jepsen O. In: Gonis A., Meike A., and Turchi P.E.A. (Eds). Properties of complex inorganic solids (1997), Plenum, New York-London 233
37. Moroni E.G., and Jarlborg T. Phys Rev B 47 (1993) 3255
38. Blaha P., Schwarz K., Madsen G.K.H., Kvasnicka D., and Luitz J. WIEN2k, An augmented plane wave plus local orbitals program for calculating crystal properties (2001), Vienna University of Technology, Vienna
39. Korzhavyi PA. ADIS2006 (Ab initio description of iron and steel), February 19-24, 2006. Ringberg Castle, Germany. Invited talk: Theoretical design of hard materials.
40. Sluiter M.H.F. Calphad 30 (2006) 357
41. Read D.A., Thomas E.H., and Forsythe J.B. J Phys Chem Solids 29 (1968) 1569
42. Moroni E.G., Kresse G., Hafner J., and Furthmüller J. Phys Rev B 56 (1997) 15629