Phase transition and high pressure behavior of Zirconium and Niobium carbides |
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Authors: | Archana Singh Mahendra Aynyas Sankar P Sanyal |
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Institution: | (1) Department of Physics, Sadhu Vaswani College, Sant Hirdaram Nagar, Bhopal, 462 020, India;(2) Department of Physics, Barkatullah University, Bhopal, 462 026, India |
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Abstract: | We have predicted the phase transition pressure (P
T
)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.
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Keywords: | phase transition high pressure elastic constant transition metal carbides |
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