Pressure-induced phase transformation in zircon-type orthovanadate SmVO4 from experiment and theory

TL;DR

This study combines experimental and theoretical methods to investigate the pressure-induced phase transition of SmVO4 from zircon to scheelite structure, revealing the transition pressure, structural stability, and elastic properties.

Contribution

It provides a comprehensive analysis of SmVO4's phase transition under pressure using synchrotron diffraction and ab-initio calculations, which is novel for this material.

Findings

Zircon phase becomes unstable at around 6 GPa

High-pressure scheelite phase remains stable up to 21 GPa

Experimental and theoretical results are in good agreement

Abstract

The compression behavior of zircon-type samarium orthovanadate, SmVO4, has been investigated using synchrotron-based powder x-ray diffraction and ab-initio calculations up to 21 GPa. The results indicate the instability of ambient zircon phase at around 6 GPa, which transforms to a high-density scheelite-type phase. The high-pressure phase remains stable up to 21 GPa, the highest pressure reached in the present investigations. On pressure release, the scheelite phase is recovered. Crystal structure of high-pressure phase and equations of state (EOS) for the zircon- and scheelite-type phases have been determined. Various compressibilities such as bulk, axial and bond, estimated from the experimental data are found to be in good agreement with the results obtained from theoretical calculations. Calculated elastic constants show that the zircon structure becomes mechanically unstable beyond the transition pressure. Overall there is good agreement between experimental and theoretical findings.