Thermal evolution of the crystal structure and phase transitions of KNbO3

Abstract

The thermal evolution of the crystal structure and phase transitions of KNbO3 were investigated by high-temperature powder X-ray diffraction and Rietveld refinement of the diffraction data. Two phase transitions from orthorhombic (Amm2) to tetragonal (P4mm) and from tetragonal to cubic (Pm3¯m) were confirmed, both on heating and cooling. Both phase transitions are first order based on the observed hysteresis. The mixed displacive and order–disorder nature of the tetragonal to cubic transition is argued based on symmetry and apparent divergence of the atomic positions from pseudocubic values. The transition between the orthorhombic and tetragonal phase shows no temperature-dependence for atomic positions and only thermal expansion of the unit cell parameters and is thus discussed in relation to a lattice dynamical instability.