First-principles density functional theory study of phase transformations in NbCr2 and TaCr2

Acta Materialia

Volumn 56, Issue 18, 2008, Pages 4984-4992

  Vedmedenko, Olena ^a   Rösch, Frohmut ^a   Elsässer, Christian ^b  

^a UNIVERSITY OF STUTTGART   (Germany)

^b FRAUNHOFER INSTITUTE FOR MECHANICS OF MATERIALS IWM   (Germany)

Author keywords

Density functional theory (DFT); Interfaces (twin boundaries, stacking faults); Intermetallic Laves phases; Mechanical properties (slip, synchroshear); Phase transformations

Indexed keywords

ARSENIC COMPOUNDS; CHLORINE COMPOUNDS; INTERMETALLICS; PROBABILITY DENSITY FUNCTION;

CUBIC PHASE; DENSITY FUNCTIONAL THEORY (DFT); FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; INTERFACES (TWIN BOUNDARIES, STACKING FAULTS); INTERMETALLIC; INTERMETALLIC LAVES PHASES; LAVES-PHASE COMPOUNDS; MECHANICAL PROPERTIES (SLIP, SYNCHROSHEAR); PHASE TRANSFORMATIONS;

DENSITY FUNCTIONAL THEORY;

EID: 53049084032     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2008.06.014     Document Type: Article

References (32)

1. Vignoul G.E., Tien J.K., and Sanchez J.M. Mater Sci Eng A 170 (1993) 177
2. Kumar K.S., and Hazzledine P.M. Intermetallics 12 (2004) 763
3. Bewlay B.P., Sutliff J.A., Jackson M.R., and Lipsitt H.A. Acta Metall Mater 42 (1994) 2869
4. Takasugi T., Yoshida M., and Hanada S. Mater Sci Eng A 192/193 (1995) 805
5. Kazantzis A.V., Aidnow M., Jones I.P., Triantafyllidis G.K., and De Hosson J.Th.M. Acta Mater 55 (2007) 1873
6. Kronberg M.L. Acta Metall 5 (1954) 507
7. Chrisholm M.F., Kumar S., and Hazzledine P. Science 307 (2005) 701
8. Elsässer C., Takeuchi T., Ho K.M., Chan C.T., Braun P., and Fähnle M. J Phys Condens Matter 2 (1990) 4371
9. Ho K.M., Elsässer C., Chan C.T., and Fähnle M. J Phys Condens Matter 4 (1992) 5189
10. Meyer B., Hummler K., Elsässer C., and Fähnle M. J Phys Condens Matter 7 (1995) 9201
11. Lechermann F., Welsch F., Elsässer C., Ederer C., Fähnle M., Sanchez J.M., et al. Phys Rev B 65 (2002) 132104
12. Meyer B, Lechermann F, Elsässer C, Fähnle M. Fortran90 program for mixed-basis pseudopotential calculations for crystals, Max-Planck-Institut für Metallforschung Stuttgart.
13. Mrovec M., Gröger R., Bailey A.G., Nguyen-Manh D., Elsässer C., and Vitek V. Phys Rev B 75 (2007) 104119
14. Zhang R.F., Sheng S.H., and Veprek S. Phys Rev B 76 (2007) 075208
15. Hohenberg P., and Kohn W. Phys Rev 136 (1964) B864
16. Kohn W., and Sham L.J. Phys Rev 140 (1965) A1133
17. Ceperley D.M., and Alder B.J. Phys Rev Lett 45 (1980) 566
18. Perdew J.P., and Zunger A. Phys Rev B 23 (1981) 5048
19. Vanderbilt D. Phys Rev B 32 (1985) 8412
20. Monkhorst H.J., and Pack J.D. Phys Rev B 13 (1976) 5188
21. Fu C.L., and Ho K.M. Phys Rev B 28 (1983) 5480
22. Al-Zu'bi A. Theoretical study of structural defects related to fracture properties of intermetallic Laves phase compounds, Master's thesis, University of Stuttgart; 2005.
23. Vedmedenko O. Ab-initio study of structural phase transformations in Laves phases, Diploma thesis, University of Hamburg; 2007.
24. Johnson R.L., and Hoffmann R. Z Anorg Allg Chem 616 (1992) 105
25. Paxton A.T. In: Pettifor D.G. (Ed). Electron theory in alloy design (1992), Institute of Materials, London 168-169
26. Hong S., and Fu C.L. Intermetallics 7 (1999) 5
27. Hong S., Fu C.L., and Yoo M.H. Intermetallics 7 (1999) 1169
28. Chu F., Lu Y.-C., Kotula P.G., Mitchell T.E., and Thoma D.J. Phil Mag A 77 (1998) 941
29. Hong S., Fu C.L., and Yoo M.H. Phil Mag A 80 (2000) 871
30. Chu F., and Pope D.P. Mater Sci Eng A 170 (1993) 39
31. Newman M.E.J., and Barkema G.T. Monte Carlo methods in statistical physics (1999), Oxford University Press, Oxford
32. Boulfelfel S.E., Zahn D., Grin Yu., and Leoni S. Phys Rev Lett 99 (2007) 125505