Phase transition and high pressure behavior of Zirconium and Niobium carbides

• Authors: Archana Singh , Mahendra Aynyas , Sankar Sanyal
• Languages of publication: EN

Abstracts

EN

We have predicted the phase transition pressure (PT)and high pressure behavior of Zirconium and Niobium carbide (ZrC, NbC). The high pressure structural phase transitions in ZrC and NbC has been studied by using a two body inter-ionic potential model, which includes the Coulomb screening effect, due to the semi-metallic nature of these compounds. These transition metal carbides have been found to undergo NaCl (B1) to CsCl (B2)-type structural phase transition, at high pressure like other binary systems. We predict such structural transformation in ZrC and NbC at a pressure of 98GPa and 85GPa respectively. We have also predicted second order elastic constant and bulk modulus. The present theoretical work has been compared with the corresponding experimental data and prediction of LAPW and GGA and LDA theories.

Keywords

EN

phase transition; high pressure; elastic constant; transition metal carbides

Discipline

• 91.60.Gf: High-pressure behavior
• 91.60.Fe: Equations of state
• 91.60.Hg: Phase changes
• 71.20.Be: Transition metals and alloys
• 72.80.Ga: Transition-metal compounds

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2009
• Volume: 7
• Issue: 1
• Pages: 102-107

Dates

published

1 - 3 - 2009

online

8 - 1 - 2009

Contributors

author

Archana Singh

• Department of Physics, Sadhu Vaswani College, Sant Hirdaram Nagar, Bhopal, 462 020, India

author

Mahendra Aynyas

• Department of Physics, Sadhu Vaswani College, Sant Hirdaram Nagar, Bhopal, 462 020, India

author

Sankar Sanyal

• Department of Physics, Barkatullah University, Bhopal, 462 026, India

References

• [1] R. Kieffer, F. Benesovsky, Hartstoffe (Springer, Wien, 1963)
• [2] L.E. Toth, Transition Metal Carbides and Nitrides (Academic, New York, 1971)
• [3] K. Schwarz, Crit. Rev. Solid State Mater. Sci. 13, 211 (1987) http://dx.doi.org/10.1080/10408438708242178[Crossref]
• [4] A.I. Gusev, Phys. Status Solidi B 163, 17 (1991) http://dx.doi.org/10.1002/pssb.2221630102[Crossref]
• [5] A.I. Gusev, A.A. Rempel, Phys. Status Solidi A 135, 15 (1993) http://dx.doi.org/10.1002/pssa.2211350102[Crossref]
• [6] A.A. Rempel, Ordering effects in non stoichiometric interstitial compounds (Nauka, Ural Division, Ekaterinburg, Russian, 1992)
• [7] P. Hautojarvi, Positron in Solids (Springer-Verlag, Berlin, 1979)
• [8] P. Hautojarvi, Positron in Solids, In: Positron solid state physics, W. Brandt, A. Dupasquier (Eds.) (North Holland, Amsterdam, 1983)
• [9] R.M. Nieminen, In: Positron solid state physics, W. Brandt, A. Dupasquier (Eds.) (North Holland, Amsterdam, 1983)
• [10] J. Haglund, G. Grimvall, T. Jarlborg, A.F. Guillermet, Phys. Rev. B 43, 14400 (1991) http://dx.doi.org/10.1103/PhysRevB.43.14400[Crossref]
• [11] A.F. Guillermet, J. Haglund, G. Grimvall, Phys. Rev. B 45, 11557 (1992) http://dx.doi.org/10.1103/PhysRevB.45.11557[Crossref]
• [12] J. Haglund, A.F. Guillermet, G. Grimvall, M. Korling, Phys. Rev. B 48, 11685 (1993) http://dx.doi.org/10.1103/PhysRevB.48.11685[Crossref]
• [13] V.P. Zhukov, V.A. Gubanov, T. Jarlborg, J. Phys. Chem. Solids 46, 1111 (1985) http://dx.doi.org/10.1016/0022-3697(85)90139-8[Crossref]
• [14] B.M. Klein, D.A. Papaconstantopoulous, L.L. Boyer, Phys. Rev. B 22, 1946 (1980) http://dx.doi.org/10.1103/PhysRevB.22.1946[Crossref]
• [15] G. Pagare, V. Srivastav, S.P. Sanyal, J. Phys. Chem. Solids 66, 1177 (2005) http://dx.doi.org/10.1016/j.jpcs.2005.02.011[Crossref]
• [16] G. Pagare, S.P. Sanyal, P.K. Jha, J. Alloys Compd. 398, 16 (2005) http://dx.doi.org/10.1016/j.jallcom.2005.02.044[Crossref]
• [17] C.P. Kempter, R.J. Fries, Anal. Chem. 33, 570 (1960) http://dx.doi.org/10.1021/ac60160a042[Crossref]
• [18] V.P. Zhukov, Transition Metal Carbides and Nitrides (Academic, New York, 1971)
• [19] W. Weber, Phys. Rev. B 8, 5082 (1972) http://dx.doi.org/10.1103/PhysRevB.8.5082[Crossref]
• [20] J. Chen, L.L. Boyer, H. Krakauer, M.J. Mehl, Phys. Rev. B 37, 7 (1987)
• [21] A. Zaou, B. Bouhafs, P. Ruterana, Mater. Chem. Phys. 91, 108 (2005) http://dx.doi.org/10.1016/j.matchemphys.2004.10.056[Crossref]

Identifiers

DOI

10.2478/s11534-008-0117-y