Investigation of Al/CeO₂ interfacial relationships for epitaxial growth of Al on CeO₂ substrates: first-principles calculation

CeO₂ has high elastic modulus and thermal stability, as well as good surface effects, making it ideal as a reinforcement for aluminum matrix composites. In this paper, the interfacial relationships between Al and CeO₂ was studied by first-principles calculation, and the nucleation mechanism of aluminum matrix growth on CeO₂ substrate was discussed. First, the Al/CeO₂ interface matching crystal surface was identified as the Al(111)/CeO₂(111) interface. Then, the surface work function was calculated for all surfaces constituting the Al(111)/CeO₂(111) interface, and the results showed that the Al(111) loses charge more easily than CeO₂(111). Subsequently, the interface energy and work of adhesion of the Al(111)/CeO₂(111) interface were calculated, and the results showed that the interface energy of O1–Al was the smallest (0.07 J/m²), the work of adhesion of O2 interface energy of O1–Al was the smallest (0.07 J/m²), the work of adhesion of O2–Al was the largest (9.36 J/m²)Al was the largest (9.36 J/m²). Finally, the combined properties of the Al(111)/CeO₂(111) interface were analyzed by the electronic properties at the interface, and the results showed that The Al(111)/CeO₂(111) interface is a mixture of ionic and covalent bonds. Therefore, the calculated results confirm that the effectiveness of CeO₂ as a heterogeneous nucleation substrate for Al. This study provides a theoretical basis for the nucleation mechanism of the heterogeneous nucleation interface between CeO₂ and aluminum matrix.