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2009 | 116 | 6 | 1085-1089
Article title

Behaviour of Di-Transition-Metal Nitride Ti_{1-x}Zr_{x}N Alloy at High Pressure

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EN
Abstracts
EN
By means of density-functional theory with the generalized gradient approximation and using the virtual-crystal approximation, we report first-principles calculation results on the structural and elastic properties of Ti_{1-x}Zr_{x}N alloy. In order to gain some further information on the mechanical properties of Ti_{0.5}Zr_{0.5}N compound, we also calculated the Young modulus, Poisson ratio, and anisotropy factor. The variation of calculated unit cell parameter for Ti_{1-x}Zr_{x}N structure increases with Zr content x. A linear dependence of the elastic constants and the bulk modulus over a range of composition x is found. All the C_{ij} of Ti_{0.5}Zr_{0.5}N increase linearly with increasing pressure. The same behaviour is observed for the other compounds with Zr compositions x.
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EN
Contributors
author
  • Laboratoire d'Elaboration de Nouveaux Matériaux et leurs Caractérisations (ENMC), Departement de Physique, Université Ferhat Abbas, Setif 19000, Algeria
author
  • Laboratoire d'Elaboration de Nouveaux Matériaux et leurs Caractérisations (ENMC), Departement de Physique, Université Ferhat Abbas, Setif 19000, Algeria
author
  • Laboratoire d'Elaboration de Nouveaux Matériaux et leurs Caractérisations (ENMC), Departement de Physique, Université Ferhat Abbas, Setif 19000, Algeria
References
  • 1. H.O. Pierson, Handbook of Refractory Carbides and Nitrides, Noyes Publ., New Jersey 1996
  • 2. L.E. Toth, transition-metal Carbides and Nitrides, Academic Press, New York 1971
  • 3. H. Holleck, J. Vac. Sci. Technol. A 4, 2621 (1992)
  • 4. D.A. Papaconstantopoulos, W.E. Pickett, B.M. Klein, L.L. Boyer, Phys. Rev. B 31, 752 (1985)
  • 5. C. Stampfl, W. Mannstadt, R. Asahi, A.J. Freeman, Phys. Rev. B 63, 155106 (2001)
  • 6. D. Cheng, S. Wang, H. Ye, J. Alloys Comp. 377, 221 (2004)
  • 7. S. Nagao, K. Nordlund, R. Nowak, Phys. Rev. B 73, 144113 (2006)
  • 8. A. Hoerling, J. Sjölén, H. Willmann, T. Larsson, M. Odén, L. Hultman, Thin Solid Films 516, 6421 (2008)
  • 9. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Haspin, S.J. Clark, M.C. Payne, J. Phys., Condens. Matter 14, 2717 (2002)
  • 10. P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964)
  • 11. W. Kohn, L.J. Sham, Phys. Rev. A 140, 113 (1965)
  • 12. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46, 6671 (1992)
  • 13. J. Furthmuller, P. Kackell, F. Bechstedt, Phys. Rev. B 61, 4576 (2000)
  • 14. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
  • 15. J.S. Lin, A. Qteish, M.C. Payne, V. Heine, Phys. Rev. B 47, 4174 (1993)
  • 16. A.M. Rappe, K.M. Rabe, E. Kaxiras, J.K. Joannopoulos, Phys. Rev. B 41, 1227 (1990)
  • 17. L. Nordheim, Ann. Phys. (Leipzig), 9607 (1931)
  • 18. U. Helmersson, B.O. Johansson, J.E. Sundgren, J. Vac. Sci. Technol. A 3, 308 (1985)
  • 19. Structure Reports, Ed. W.B. Pearson, TiN, Vol. 11, International Union of Crystallography, Oosthock, Scheltema, and Holkema, Utrecht, 1993, p. 170
  • 20. R.W.G. Wyckoff, Crystal Structures, Vol. 1, 2nd ed., Wiley, New York 1963, p. 86
  • 21. J. Pfluger, J. Fink, W. Weber, K.P. Bohnen, Phys. Rev. B 31, 1244 (1985)
  • 22. V.P. Zhukov, V.A. Gubanov, O. Jepsen, N.E. Christensen, O.K. Andersen, J. Phys. Chem. Solids 49, 841 (1988)
  • 23. X.J. Chen, V.V. Struzhkin, Z.G. Wu, M. Somayazulu, J. Qian, S. Kung, A.N. Christensen, Y.S. Zhao, R.E. Cohen, H.K. Mao, R.J. Hemley, Appl. Phys. Sci. 102, 3198 (2005)
  • 24. J.O. Kim, J.D. Achenbach, P.B. Mirkarimi, M. Shinn, S.A. Barnett, J. Appl. Phys. 72, 1805 (1992)
  • 25. J.F. Nye, Physical Properties of Crystals, Clarendon, Oxford (UK) 1985 p. 329
  • 26. R.M. Wentzcovitch, N.L. Ross, G.D. Price, Phys. Earth Planetar Interiors 90, 101 (1995)
  • 27. F. Occelli, P. Loubeyre, R. Letoullec, Nature Mater. 2, 151 (2003)
  • 28. B. Mayer, H. Anton, E. Bott, M. Methfessel, J. Sticht, P.C. Schmidt, Intermetallics 11, 23 (2003)
  • 29. V.V. Uglov, V.M. Anishchik, S.V. Zlotski, G. Abadias, Surf. Coat. Technol. 200, 6389 (2006)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv116n620kz
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