High-pressure phase transitions in some alkali halides
Nirmit Prabhakar, R. K. Singh, N. K. Gaur, Niti Nipun Sharma
Abstract
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Nirmit Prabhakar, R. K. Singh, N. K. Gaur, Niti Nipun Sharma
Abstract
Open-access reader
The authors have predicted the phase transition pressures in some alkali halides using a three-body potential (TBP) model. The phase transition pressures (29.0 and 2.2 GPa) obtained for two alkali halides (NaCl and KCl) are in closer agreement with their corresponding experimental data (29.0 and 2.0 GPa) compared with those obtained by earlier workers from the pseudopotential total energy method. This TBP model is promising with respect to prediction of the phase transition pressure of other alkali halides as well.
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The authors have predicted the phase transition pressures in some alkali halides using a three-body potential (TBP) model. The phase transition pressures (29.0 and 2.2 GPa) obtained for two alkali halides (NaCl and KCl) are in closer agreement with their corresponding experimental data (29.0 and 2.0 GPa) compared with those obtained by earlier workers from the pseudopotential total energy method. This TBP model is promising with respect to prediction of the phase transition pressure of other alkali halides as well.
Key concepts: Halide, Alkali metal, Pseudopotential, Phase transition, Chemistry, Phase (matter), Thermodynamics, High pressure