Pressure induced phase transformatrion of SnO2 an ab initio constant pressure study

Daniel T Yehdego, University of Texas at El Paso

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

Chemistry, Physical|Physics, Condensed Matter|Computer Science

Recommended Citation

Yehdego, Daniel T, "Pressure induced phase transformatrion of SnO2 an ab initio constant pressure study" (2009). ETD Collection for University of Texas, El Paso. AAI1473904.
http://digitalcommons.utep.edu/dissertations/AAI1473904

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