Ferroelastic Post-Stishovite Transition Mechanism Revealed by
Single-Crystal X-Ray Diffraction Refinements at High Pressure
Abstract
The post-stishovite transition has been studied using high-pressure
spontaneous strains, optic modes, and elastic moduli based on the Landau
modeling, but its atomistic transformation mechanism remains unclear.
Here we have conducted synchrotron single-crystal X-ray diffraction
measurements on stishovite crystals up to 75.3 GPa in a diamond-anvil
cell. Analysis of data reveals atomic positions, bond lengths, bond
angles, and variations of SiO6 octahedra across the
transition at high pressure. Our results show that the oxygen
coordinates split at approximately 51.4 GPa where the apical and
equatorial Si-O bond lengths cross over, the SiO6
octahedral distortion vanishes, and the SiO6 octahedra
start to rotate about the c axis. These results are used to
correlate with elastic moduli and Landau parameters in the
symmetry-breaking strain e1 -
e2 and order parameter Q to reveal the
atomistic origin of the ferroelastic transition. When the bond lengths
of two Si-O bonds are equal, the elastic modulus
C11 converges with the C12
and the shear wave VS1[110]
propagating along [10] and polarizing along [110] vanishes. The
e1 - e2 and Q are
proportional to the SiO6 rotation angle. Our results on
the pseudo-proper type transition are also compared with that for the
proper-type in albite and improper-type in CaSiO3
perovskite to shed new light on transition mechanisms in other types of
the ferroelastic transitions. The symmetry-breaking strain in all these
types of transitions arises as the primary effect from the structural
angle, such as SiO6 rotation or lattice constant angle,
in the low-symmetry ferroelastic phase.