Mechanical anisotropy and thermoacoustic properties of SnO2 under high pressures: an ab initio approach

PONCE, C. A.; CASALI, R.A.; CARAVACA, M. DE LOS A.

HIGH PRESSURE RESEARCH

TAYLOR & FRANCIS LTD

Lugar: Londres; Año: 2013 p. 1 - 10

0895-7959

The effects of hydrostatic pressures on the electronic, thermoacoustic and elastic anisotropies of SnO2 in the rutile structure is analyzed up to 18 GPa. It is found that the polycrystalline bulk modulus B increases from 227 to 312 GPa between 0 and 18 GPa and Young while the shear moduli slightly decrease with pressures. The resulting polycrystalline ductility increases with pressures. The speed of the sound for Q1 longitudinal waves increases with pressure, while the transverse polarizations and the Debye temperature decrease. Large crystal anisotropy for the shear planes {001} between h110i and h010i directions under pressures, associated with the phase transition to the Cl2Ca, is found.