Key words: CaSn(OH)6, CaSnO3, solid-phase mobility, supercritical water fluid, molecular dynamic simulation, DFT
Unlike the traditional hydrothermal method, when the components interact in a solution, under processing a mixture of oxide powders in water vapor or supercritical fluid, the products are formed by solid-phase interaction of the reagents. Treatment of tin and calcium oxides in an autoclave under subcritical water vapour (270 °C) leads to the formation of CaSn(OH)6 crystals, and under supercritical water (400 °C) — to the formation of CaSnO3 crystals. The mechanism of solid-phase mobility during the formation of new phases in water fluid medium is discussed. The interaction of CaSn(OH)6 with water at 25 and 270 °C was simulated by molecular dynamics using DFT calculated potential function.
doi:10.34984/SCFTP.2025.20.4.007