Structural and elastic properties of barium chalcogenides (BaX, X=O, Se, Te) under high pressure

• Authors: Purvee Bhardwaj , Sadhna Singh , Neeraj Gaur
• Languages of publication: EN

Abstracts

EN

In the present paper we have investigated the high-pressure, structural phase transition of Barium chalcogenides (BaO, BaSe and BaTe) using a three-body interaction potential (MTBIP) approach, modified by incorporating covalency effects. Phase transition pressures are associated with a sudden collapse in volume. The phase transition pressures and associated volume collapses obtained from TBIP show a reasonably good agreement with experimental data. Here, the transition pressure, NaCl-CsCl structure increases with decreasing cation-to-anion radii ratio. In addition, the elastic constants and their combinations with pressure are also reported. It is found that TBP incorporating a covalency effect may predict the phase transition pressure, the elastic constants and the pressure derivatives of other chalcogenides as well.

Keywords

EN

structural phase transition; Gibbs free energy; volume collapse; phase transition pressure; three-body interaction

Discipline

• 62.20.de: Elastic moduli
• 62.20.dq: Other elastic constants
• 62.50.-p: High-pressure effects in solids and liquids(for high pressure apparatus and techniques, see 07.35.+k; for high-pressure behavior of rocks and minerals, see 91.60.Gf; for pressure treatments, see 81.40.Vw in materials science; for effects of pressure on superconducting transition temperature, see 74.62.Fj)

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2008
• Volume: 6
• Issue: 2
• Pages: 223-229

Dates

published

1 - 6 - 2008

online

26 - 3 - 2008

Contributors

author

Purvee Bhardwaj

• Department of Physics Barkatullah University, Bhopal, 462026, India

author

Sadhna Singh

• Centre for Basic Sciences M. P. Bhoj (open) University, Bhopal, 462016, India

author

Neeraj Gaur

• Department of Physics Barkatullah University, Bhopal, 462026, India

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Identifiers

DOI

10.2478/s11534-008-0011-7