First-principles calculations on LaAlO3 as the heterogeneous nucleus of austenite

- The effectiveness of LaAlO3 as the heterogeneous nucleus of austenite was analyzed.
- There are four binding modes of LaAlO3 (1 0 0)/austenite (1 0 0) interface.
- AlO2 terminated interface meets the energy requirements as heterogeneous nucleation one, when ΔμLa is low.
- LaO terminated interface meets the energy requirements as heterogeneous nucleation one, when ΔμLa is high.