Formation and stability of di-transition-metal carbides TixZr1-xC, TixHf1-xC and HfxZr1-xC

Computational Materials Science

Volumn 44, Issue 2, 2008, Pages 347-350

  Maouche, D ^a   Louail, L ^a   Ruterana, P ^b   Maamache, M ^a  

^a FERHAT ABBAS UNIVERSITY   (Algeria)

^b CNRS   (France)

Author keywords

Density functional theory and elastic constants; Transition metals and alloys

Indexed keywords

CARBIDES; CRYSTAL STRUCTURE; ELASTIC CONSTANTS; ELASTICITY; HAFNIUM; METALLIC COMPOUNDS; METALLURGY; TRANSITION METALS; ZIRCONIUM;

ELASTIC PROPERTIES; ELASTIC STIFFNESS COEFFICIENTS; EXCHANGE AND CORRELATIONS; EXPERIMENTAL DATUMS; FORMATION ENERGIES; GENERALIZED GRADIENT APPROXIMATIONS; METAL CARBIDES; TOTAL ENERGIES; TRANSITION-METALS AND ALLOYS;

DENSITY FUNCTIONAL THEORY;

EID: 55849119916     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2008.03.033     Document Type: Article

References (30)

1. Toth L.E. Transition Metal Carbides and Nitrides (1971), Academic Press, New York
2. Storms E.K. The Refractory Carbides (1967), Academic Press, New York
3. Holleck H. J. Vac. Sci. Technol. A 4 (1986) 2661
4. Smith H.G., and Gläser W. Phys. Rev. Lett. 25 (1970) 1611
5. Weber W. Phys. Rev. B 8 (1973) 5082
6. Richter V., Beger A., Drobniewski J., Endler I., and Wolf E. Mater. Sci. Eng. A 209 (1996) 353-357
7. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys. Condens. Matter 14 (2002) 2717-2744
8. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
9. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
10. Furthmüller J., Kackell P., and Bechstedt F. Phys. Rev. B 61 (2000) 4576
11. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
12. Lin J.S., Qteish A., Payne M.C., and Heine V. Phys. Rev. B 47 (1993) 4174
13. Rappe A.M., Rabe K.M., Kaxiras E., and Joannopoulos J.K. Phys. Rev. B 41 (1990) 1227
14. Zhukov V.P., Gubanov V.A., Jepsen O., Christensen N.E., and Andersen O.K. J. Phys. Chem. Solids 49 (1988) 841
15. Fernández Guillermet A., Häglund J., and Grimvall G. Phys. Rev. B 45 (1992) 11557
16. Murnaghan F.D. Proc. Nat. Acad. Sci. 30 (1944) 244
17. Staroverov V.N., Scuseria G.E., Tao J., and Perdew J.P. Phys. Rev. B 69 (2004) 075102
18. Dodd S.P., Cankurtaran M., and James B. J. Mater. Sci. 38 (2003) 107
19. Brown H.L., and Kempter C.P. Phys. Status Solidi 18 (1966) K21
20. Yang Q., Lengauer W., Koch T., Scheerer M., and Smid I. J. Alloys Compd. 309 (2000) L5
21. Brown H.L., Armstrong P.E., and Kempter C.P. J. Chem. Phys. 45 (1966) 547
22. Tran F., Laskowski R., Blaha P., and Schwarz K. Phys. Rev. B 75 (2007) 115131
23. Wu Z., and Cohen R.E. Phys. Rev. B 73 (2006) 235116
24. Mehl M.J., Klein B.M., and Papaconstatopolous K. In: Westbrook J.H., and Fleischer R.L. (Eds). Intermetallic Compounds: Principles vol. I (1994), John Wiley & Sons, New York 195
25. Born M., and Huang K. Dynamical Theory of Crystal Lattices (1956), Clarendon, Oxford
26. Wang J., and Yip S. Phys. Rev. Lett. 71 (1993) 4182
27. Grossman J.C., Mizel A., Côtè M., Cohen M.L., and Louie S.G. Phys. Rev. B 60 (1999) 6343
28. Isaev E.I., Ahuja R., Simak S.I., Lichtenstein A.I., Vekilov Yu.Kh., Johansson B., and Abrikosov I.A. Phys. Rev. B 72 (2005) 064515
29. Wu Z., Chen X.-J., Struzhkin V.V., and Cohen R.E. Phys. Rev. B 71 (2005) 214103
30. Kempter C.P., and Fries R.J. Anal. Chem. 33 (1960) 570