DFT study of Rb-TFA structure after high-pressure action |
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Authors: | Eva Scholtzová |
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Institution: | 1.Institute of Inorganic Chemistry,Slovak Academy of Sciences,Bratislava,Slovak Republic |
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Abstract: | The pressure-induced A-B phase transition of synthetic Rb-tetra-ferri-annite (Rb-TFA) mica was studied theoretically by means
of Density Functional Theory (DFT) method. The calculations show that Rb-TFA keeps a Franzini A-type structure up to at least
5.39 GPa of pressure, whereas at higher pressure, it transforms to a Franzini B-type structure. The negative value of the
tetrahedral rotation angle α = −4.68° has appeared at 5.56 GPa of calculated pressure. This result is in a relatively good
agreement with experimentally estimated phase transition area in the range of 3.36−3.84 GPa. The energy difference between
the A and B structures is very small (ΔE = 8 kJ/mol). The detailed analysis of the optimized structural data shows minimal
changes in the structure of Rb-TFA after the pressure-induced phase transition. |
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