Date of Award
Master of Science
The behavior of SnO2 under rapid hydrostatic pressures is studied using constant-pressure ab initio simulations. The rutile-type SnO2 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.
Received from ProQuest
Daniel Tesfai Yehdego
Yehdego, Daniel Tesfai, "Pressure Induced Phase Transformation of SnO2: An ab initio constant pressure study" (2009). Open Access Theses & Dissertations. 2813.