Discovery of <i>AB</i>O₃ perovskites as thermal barrier coatings through high-throughput first principles calculations

Abstract

High-throughput first-principles calculations are performed on &lt;em&gt;AB&lt;/em&gt;O&lt;sub&gt;3&lt;/sub&gt; perovskites for new thermal barrier coating (TBC) materials. We present systematic investigations comprised of multiple selection criteria to achieve the prediction of target materials. A database including mechanical/thermal properties of 190 perovskites is initially established. Six perovskites are proposed as novel TBC materials with predicted thermal conductivities under 1.25 W/(m·K) and good damage tolerance. The observed anisotropy of thermal conductivity provides possibilities for the performance controlling via the growth orientation design. As a result, the adopted strategy and established database are expected to inspire the design of &lt;em&gt;AB&lt;/em&gt;O&lt;sub&gt;3&lt;/sub&gt;-based TBC materials and future structural material investigations.