Unifying thermodynamic and mechanical stability in perovskites: a computational approach for advanced applications

Perovskite materials hold immense potential for advanced technologies, yet their practical deployment is hindered by an insufficient understanding of the interplay between thermodynamic and mechanical stability. This study bridges this critical gap by developing a unified computational framework that integrates both stability dimensions, enabling the rational design of perovskites for demanding applications. Leveraging pre-computed density functional theory data from The Materials Project and AFLOW databases, 44 perovskite materials are analyzed. Thermodynamic stability is assessed via formation energy and energy above hull, while mechanical stability is quantified through bulk modulus, shear modulus, and Pugh’s ratio. A novel combined stability index is introduced, employing geometric mean aggregation of normalized metrics to prioritize balanced performance. Key findings reveal that Ba-based perovskites exhibit superior thermodynamic stability and mechanical resilience. This work provides a computational blueprint for synthesizing perovskites tailored to applications requiring durability under thermal and mechanical stress, such as photovoltaics and catalysis. By correlating composition-structure-property relationships, the study advances the design of next-generation materials, emphasizing the necessity of holistic stability metrics.