Phase transition and high pressure behavior of Zirconium and Niobium carbides

• Autorzy: Archana Singh , Mahendra Aynyas , Sankar Sanyal
• Języki publikacji: EN

Abstrakty

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.

Słowa kluczowe

EN

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

• Czasopismo: Open Physics
• Rocznik: 2009
• Tom: 7
• Numer: 1
• Strony: 102-107

Daty

wydano

2009-03-01

online

2009-01-08

Twórcy

autor

Archana Singh

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

autor

Mahendra Aynyas

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

autor

Sankar Sanyal

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

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Identyfikatory

DOI

10.2478/s11534-008-0117-y