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Role of temperature in the numerical analysis of CaO under high pressure

100%
Bhardwaj P., Singh S.
Open Chemistry
|
2010
|
vol. 8
|
issue 1
126-133
EN
In this paper we focus on the elastic and thermodynamic properties of the B1 phase of CaO by using the modified TBP model, including the role of temperature. We have successfully obtained the phase transition pressure and volume change at different temperatures. In addition elastic constants and bulk modulus of B1 phase of CaO at different temperatures are discussed. Our results are comparable with the previous ones at high temperatures and pressures. The thermodynamical properties of the B1 phase of CaO are also predicted. [...]
2
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Pressure induced structural phase transitions-A review

100%
Bhardwaj P., Singh S.
Open Chemistry
|
2012
|
vol. 10
|
issue 5
1391-1422
EN
The contemporary status of experimental as well as theoretical advances within the special view of structural phase transitions is reviewed. A brief outline of phase transitions and its classification is presented first. High-pressure experimental techniques developed for studying the structural phase transitions and elastic properties are reviewed. The complete set of theoretical and experimental data obtained is for the group II–IV alkaline earth chalcogenides. Here the authors review the currently used calculations and high-pressure behavior of these materials and the theoretical work that has been done on them. [...]
3
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Structural and elastic properties of barium chalcogenides (BaX, X=O, Se, Te) under high pressure

81%
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.
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