Machine learning aided first-principles studies of structure stability of Co3(Al, X) doped with transition metal elements

To understand the alloying effects on the stability of Co3Al precipitate phase in Co-based superalloy, the energetic stability and structure of ternary alloy Co3(Al, X) doped with the thirty 3d, 4d, and 5d transition metal (TM) elements were studied in this work using first-principles (FP) computation and machine learning (ML) methods. Our FP computation indicated that Hf, Ta, and Ti doping were thermodynamically most stable. Based on the FP...