First-principles study of ground-state properties and phase stability of vanadium nitrides

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 33, Issue 3, 2009, Pages 469-477

  Ravi, Chinnappan ^a  

^a INDIRA GANDHI CENTRE FOR ATOMIC RESEARCH   (India)

Author keywords

Electronic band structure; Phase stability; Vanadium nitrides

Indexed keywords

ANTI-BONDING STATE; ATOMIC VOLUMES; BULK MODULUS; DENSITY FUNCTIONALS; DENSITY OF STATE; ELECTRONIC BAND STRUCTURE; ENHANCED STABILITY; ENTHALPY OF FORMATION; EQUILIBRIUM PHASIS; EXPERIMENTAL VALUES; FIRST-PRINCIPLES STUDY; FORMATION ENTHALPY; GROUND STATE PROPERTIES; HEAT OF SOLUTION; INTERSTITIAL NITROGEN; LOW ENERGIES; MARTENSITE STRUCTURES; OCTAHEDRAL SITES; STOICHIOMETRIC PHASIS; SUB-LATTICES; TOTAL ENERGY CALCULATION; VANADIUM NITRIDES;

ATOMS; BAND STRUCTURE; ELASTIC MODULI; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; ENTHALPY; FERMI LEVEL; FERMIONS; GROUND STATE; METASTABLE PHASES; NITRIDES; NITROGEN; SODIUM CHLORIDE; STABILITY; THERMOCHEMISTRY; TUNGSTEN CARBIDE; VACANCIES; VANADIUM; VANADIUM ALLOYS;

PHASE STABILITY;

EID: 69249232183     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2009.03.001     Document Type: Article

References (50)

1. Carlson O.N., Smith J.F., and Nafziger R.H. Metall. Trans. A 17A (1986) 1647
2. Albu M., Martin F.M., Kothleitner G., and Sonderegger B. Int. J. Mat. Res. 99 (2008) 422
3. Abe F. Sci. Technol. Adv. Mater. 9 (2008) 013002
4. Maile K., and Roos E. In: Baldevraj, Ranganathan S., Mannan S.L., Bhanu Sankara Rao K., Mathew M.D., and Shankar P. (Eds). Frontiers in the Design of Materials (2007), Universities Press, Hyderabad p. 141
5. Hosmani S.S., Schacherl R.E., and Mittemeijer E.J. Acta Mater. 54 (2006) 2783
6. Yardley V.A., and de Carlan Y. J. Phase Equilibria and Diffusion 27 (2006) 102
7. Hosmani S.S., Schacherl R.E., and Mittemeijer E.J. Mats. Sci. Tech. 21 (2005) 113
8. Stoneham A.M., Matthews J.R., and Ford I.J. J. Phys: Condens. Matter 16 (2004) S2597
9. Hartford J. Phys. Rev. B 61 (2000) 2221
10. Kelly T.F., Larson D.J., Miller M.K., and Flinn J.E. Mats. Sci. Eng. A 270 (1999) 19
11. Holleck H. J. Vac. Sci. Techno. A 4 (1986) 2661
12. Jhi S.-H., Ihm J., Louie S.G., and Cohen M.L. Nature 399 (1999) 132
13. Hugosson H.W., Jansson U., Johansson B., and Eriksson O. Science 293 (2001) 2434
14. Joelsson T., Hultman L., Hugosson H.W., and Molina-Aldareguia J.M. Appl. Phys. Let. 86 (2005) 131922
15. Choi J.-G., and Jung M.-K. J. Ind & Eng. Chem. 3 (1997) 93
16. de Paiva R., Nogueira R.A., and Alves J.L.A. Phys. Rev. B 75 (2007) 085105
17. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
18. Kresse G., and Furthmuller J. Phys. Rev. B 54 (1996) 11169
19. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
20. Perdew J.P. In: Ziesche P., and Eschrig H. (Eds). Electronic Structure of Solids vol. 11 (1991), Akademie Verlag, Berlin
21. Methfessel M., and Paxton A.T. Phys. Rev. B 40 (1989) 3616
22. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
23. Grimvall G. Thermophysical Properties of Materials (1999), Elsevier Science B. V, The Netherlands Sara Burgerhartstraat 25, 1000 AE Amsterdam (Enlarged and revised edition)
24. Stample C., Mannstadt W., Asahi R., and Freeman A.J. Phys. Rev. B 63 (2001) 155106
25. Vinet P., Rose J.H., Ferrante J., and Smith J.R. J. Phys.: Condens. Matter 1 (1989) 1941
26. Toth L.E. Transition Metal Carbides and Nitrides (1971), Academic, New York
27. Ogut S., and Rabe K.M. Phys. Rev. B 52 (1995) R8585
28. Papaconstantopoulos D.A., Pickett W.E., Klein B.M., and Boyer L.L. Phys. Rev. B 31 (1985) 752
29. Gusev A.I. Phys. stat. sol.(b) 163 (1991) 17
30. Min B.I. Phys. Rev. B 46 (1992) 8232
31. Jack K.H. J. Alloys Comp. 222 (1995) 160
32. Lazar P., and Redinger. J. Phys. Rev. B 76 (2007) 174112
33. Gusev A.I. Phys. stat. sol.(b) 209 (1998) 267
34. Isaev E.I., Simak S.I., Abrikosov I.A., Ahuja R., Vekilov Yu.Kh., Katsnelson M.I., Lichtenstein A.I., and Johansson B. J. Appl. Phys. 101 (2007) 123519
35. Tripathy P.K., Sehra J.C., and Kulkarni A.V. J. Mater. Chem. 11 (2001) 691
36. Wang W.-E., Kim Y.S., and Hong H.S. J. Alloys Comp. 308 (2000) 147
37. Fritsche L., and Gu Y.M. Phys. Rev. B 48 (1993) 4259
38. Bhadeshia H.K.D.H. In: Buschow K., Cahn R.W., Flemings M.C., Iischner B., Kramer E.J., and Mahajan S. (Eds). Encyclopedia of Materials Science: Science and Technology (2001), Pergamon Press, Elsevier Science pp. 5203-5206
39. Gelatt Jr. C.D., Williams A.R., and Moruzzi V.L. Phys. Rev. B 27 (2005)
40. Harrison W.A., and Straub G.K. Phys. Rev. B 36 (1987) 2695
41. Haglund J., Guillermet A.F., Grimvall G., and Korling M. Phys. Rev. B 48 (1993) 11685
42. Neckel A., Rastl P., Eibler R., Weinberger P., and Schwarz K. J. Phys. C: Solid State Phys. 9 (1976) 579
43. Porte L., Roux L., and Hanus J. Phys. Rev. B 28 (1983) 3214
44. Marksteiner P., Weinberger P., Neckel A., Zeller R., and Dederichs P.H. Phys. Rev. B 33 (1986) 812
45. Zhukov V.P., Gubanov V.A., Jepsen O., Christensen N.E., and Andersen O.K. J. Phys. Chem. Solids 49 (1988) 841
46. Guillermet A.F., and Grimvall G. Phys. Rev. B 40 (1989) 10582
47. Haglund J., Grimvall G., Jarlborg T., and Guillermet A.F. Phys. Rev. B 43 (1991) 14400
48. Benco L. J. Solid. State Chem. 110 (1994) 58
49. Grossman J.C., Mizel A., Cote M., Cohen M.L., and Louie S.G. Phys. Rev. B 60 (1999) 6343
50. Siegel D.J., Hector Jr. L.H., and Adams J.B. Acta Mater. 50 (2002) 619