skip to main content

Title: Pressure induced structural phase transition in IB transition metal nitrides compounds

Transition metal mononitrides are known as refractory compounds, and they have, relatively, high hardness, brittleness, melting point, and superconducting transition temperature, and they also have interesting optical, electronic, catalytic, and magnetic properties. Evolution of structural properties would be an important step towards realizing the potential technological scenario of this material of class. In the present study, an effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions in IB transition metal nitrides TMN [TM = Cu, Ag, and Au] compounds. The long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Department of Physics, Govt. Holkar Science college, A. B. Road, Indore-452001 India (India)
  2. Department of Physics, P. M. B. Gujarati Science College, Indore-452001 (India)
  3. Department of Physics, National Defence Academy, Khadakwasla, Pune-411 0231 India (India)
Publication Date:
OSTI Identifier:
22490189
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BRITTLENESS; COMPARATIVE EVALUATIONS; COPPER NITRIDES; GOLD COMPOUNDS; HARDNESS; INTERACTION RANGE; MAGNETIC PROPERTIES; MELTING POINTS; PHASE TRANSFORMATIONS; SILVER NITRIDES; VAN DER WAALS FORCES; VARIATIONAL METHODS