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arXiv · 2601.00302

High-pressure structural and lattice-dynamics study of Yttria-Stabilized Zirconia

Shennan Hu·Baihong Sun·Wenting Lu·Shiyu Feng·Bihan Wang·Hirokazu Kadobayashi·Yuzhu Wang·Xingya Wang·Lili Zhang·Bora Kalkan·Azkar Saeed Ahmad·Elissaios Stavrou
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Abstract

The structural evolution of two selected compositions of Yttria-Stabilized Zirconia (YSZ), with 3mol% (3YSZ) and 8mol% (8YSZ) of Y2O3, have been investigated under pressure using in-situ synchrotron X-ray diffraction (XRD) and Raman spectroscopy in a diamond anvil cell up to 40 GPa (at room temperature).The close crystallographic relation between the observed structures and the relatively large difference in the atomic numbers of Y/Zr and O, imposes the simultaneous study using both techniques, aiming to fully elucidate the structural evolution under pressure. The results, by combining both techniques, reveal that for both 3YSZ and 8YSZ, pressure promotes higher-symmetry structures. Under initial compression, the minority at ambient conditions monoclinic phase (m-phase) gradually transforms towards t-phase, a transition that is concluded for both 3YSZ/8YSZ at ~10 GPa. At higher pressures, the solely remaining t-phase of 3YSZ transforms to the t'', that in turns transforms to the c-phase above 28 GPa. Likewise, for 8YSZ the coexistence of t- and t''-phases continue up to 31 GPa, where both transforms towards c-phase, that remains stable up to the highest pressure of this study. Upon pressure release, all observed transitions are fully reversible with negligible hysteresis, with the exception of the practical disappearance of the monoclinic phase at ambient conditions. Our study underscores the significance of simultaneously performing and analyzing the results of both XRD and Raman spectroscopy studies in relevant crystallographic systems. Moreover, it provides a route towards a ``structural purification'' of YSZ through the elimination of the m-phase aiming to improve material properties.

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Shennan Hu, Baihong Sun, Wenting Lu, Shiyu Feng, Bihan Wang, Hirokazu Kadobayashi, Yuzhu Wang, Xingya Wang, Lili Zhang, Bora Kalkan, Azkar Saeed Ahmad, Elissaios Stavrou. 2026-01-01. High-pressure structural and lattice-dynamics study of Yttria-Stabilized Zirconia. https://arxiv.org/abs/2601.00302

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