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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.