Machine Learning Moment Tensor Potential for Modelling Dislocation and Fracture in L1$_0$-TiAl and D0$_{19}$-Ti$_3$Al Alloys

Abstract

Dual-phase $γ$-TiAl and $α_2$-Ti$_{3}$Al alloys exhibit high strength and creep resistance at high temperatures. However, they suffer from low tensile ductility and fracture toughness at room temperature. Experimental studies show unusual plastic behaviour associated with ordinary and superdislocations, making it necessary to gain a detailed understanding on their core properties in individual phases and at the two-phase interfaces. Unfortunately, extended superdislocation cores are widely dissociated beyond the length scales practical for routine first-principles density-functional theory (DFT) calculations, while extant interatomic potentials are not quantitatively accurate to reveal mechanistic origins of the unusual core-related behaviour in either phases. Here, we develop a highly-accurate moment tensor potential (MTP) for the binary Ti-Al alloy system using a DFT dataset covering a broad range of intermetallic and solid solution structures. The optimized MTP is rigorously benchmarked against both previous and new DFT calculations, and unlike existing potentials, is shown to possess outstanding accuracy in nearly all tested mechanical properties, including lattice parameters, elastic constants, surface energies, and generalized stacking fault energies (GSFE) in both phases. The utility of the MTP is further demonstrated by producing dislocation core structures largely consistent with expectations from DFT-GSFE and experimental observations. The new MTP opens the path to realistic modelling and simulations of bulk lattice and defect properties relevant to the plastic deformation and fracture processes in $γ$-TiAl and $α_2$-Ti$_{3}$Al dual-phase alloys.