Phase transition and thermal conductivity study of perovskite compounds SrBo3 (B = Zr and Hf) using PHONO3PY code for application as thermal barrier coatings.

The phase transition and thermal conductivity of perovskite compounds SrBO3 (B = Zr and Hf), which are potential materials for thermal barrier coatings, were investigated using the PHONO3PY code. A novel perspective is presented, suggesting that the expansion of the octahedra formed by six oxygen ions can suppress the phase transitions in perovskites ABO3. This perspective also explains the phenomenon of phase transition suppression when SrZrO3 is doped with rare-earth elements (REEs). Furthermore, based on this perspective, specific REEs can be selected to effectively restrain the phase transitions of SrZrO3 and SrHfO3. For the orthorhombic SrZrO3 and SrHfO3 structures, La and Ce exhibit the highest efficiency, respectively. Regarding the cubic structure of SrZrO3, Ce is found to be the most effective. Lastly, in terms of reducing the thermal conductivity of SrHfO3, La and Pr demonstrate the greatest capability. These results are consistent with those obtained using Slack's method. Additionally, a combination of La, Ce, Pr, Nd, Sm, Eu, Gd, and Tb is the most efficient in decreasing the thermal conductivity of SrHfO3. [ABSTRACT FROM AUTHOR]

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