Accurate Ti-Al-Nb ternary interatomic potential development using deep neural networks for TiAl PST single crystals

TL Tan and XJ Han and YZ Liu and H Wang and XG Lu and Y Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 205002 (2025).

DOI: 10.1088/1361-648X/adcdb2

A deep learning-driven Ti-Al-Nb ternary interatomic potential is developed continuously through DP-GEN framework, combining first- principles accuracy with molecular dynamics scalability. The neural network potential demonstrates exceptional transferability in predicting critical properties of Nb-doped gamma-TiAl and alpha(2)-Ti3Al phases. Nb influence on shear deformation in alpha(2)-Ti3Al is investigated. Meanwhile, Nb-doped alpha(2)/gamma interface tensile perpendicular to the interface and shear simulations along 1/2110 and 1/2112 are performed in order to simulate the local configurations in Ti-Al PST single crystals. This model provides a computational framework for interfacial engineering in lamellar TiAl alloys.

Return to Publications page