Pressure induced phase transformatrion of tin dioxide an ab initio constant pressure study
Abstract
The behavior of SnO2 under rapid hydrostatic pressures is studied using constant-pressure ab initio simulations. The rutile-type SnO 2 gradually transforms into the CaCl2-type structure at 15 GPa. At a pressure of about 20 GPa, a phase transformation into a cubic fluorite-type structure is observed. The orthorhombic Pnma cotunnite-structured phase is observed above 150 GPa. The mechanisms of these phase transformations at the atomistic level are discussed. Key words High Pressure. Phase Transformation. Tin dioxide
Subject Area
Physical chemistry|Condensed matter physics|Computer science
Recommended Citation
Yehdego, Daniel T, "Pressure induced phase transformatrion of tin dioxide an ab initio constant pressure study" (2009). ETD Collection for University of Texas, El Paso. AAI1473904.
https://scholarworks.utep.edu/dissertations/AAI1473904