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

100%
Bhardwaj P., Singh S., Gaur N.
Open Physics
|
2008
|
vol. 6
|
issue 2
223-229
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.
2
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Structural Properties of Some Alkali Metal Hydrides at High Temperature and Pressure

86%
Thakre V., Singh S.
Acta Physica Polonica A
|
2018
|
vol. 133
|
issue 1
186-193
EN
In this paper we have developed a realistic interaction potential model to study the high pressure phase transition of ionic alkali-metal compounds KH and NaH, having B₁ structure at room temperature. We have theoretically investigated phase transition pressures and volume collapses of KH and NaH at high temperatures, and found results well suited with available experimental data. The elastic constants and their pressure derivatives are reported first time. The thermodynamical properties of B₁ phase of KH and NaH are also predicted. The inclusion of temperature effect in TBIP makes the present model realistic and suitable for theoretical high-pressure studies.
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