Structural phase transitions of the B1–B2 type in small-sized ionic crystals |
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| Authors: | S. V. Karpenko A. Kh. Kyarov A. I. Temrokov |
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| Affiliation: | (1) Research Institute of Applied Mathematics and Automation, Kabardino-Balkar Scientific Center, Russian Academy of Sciences, Nalchik, 360000, Russia;(2) Kabardino-Balkar State University, ul. Chernyshevskogo 173, Nalchik, 360004, Russia |
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| Abstract: | The features of structural phase transitions that occur under high pressure are studied. The density functional theory is used to calculate the B1–B2 phase transition pressure as a function of the crystal size for small-sized alkali halide crystals. A size effect (an increase in the phase transition pressure as the crystal grain radius decreases) is revealed for the B1–B2 transitions in all halogen compounds except for lithium fluoride, for which the dependence is inverse. |
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