Qi, J., Aitken, Z. H., Pei, Q., Tan, A. M. Z., Zuo, Y., Jhon, M. H., Quek, S. S., Wen, T., Wu, Z., Ong, S. P. (2023). Machine learning moment tensor potential for modeling dislocation and fracture in L10−TiAl and D019−Ti3Al alloys. Physical Review Materials, 7(10). https://doi.org/10.1103/physrevmaterials.7.103602
Abstract:
Dual-phase 𝛾-TiAl and 𝛼2−Ti3Al 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 behavior 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 behavior 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 modeling and simulations of bulk lattice and defect properties relevant to the plastic deformation and fracture processes in 𝛾-TiAl and 𝛼2−Ti3Al dual-phase alloys.
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Funding Info:
This research / project is supported by the National Science Foundation - Materials Research Science and Engineering Center program through the UC Irvine Center for Complex and Active Materials
Grant Reference no. : DMR-2011967
This research / project is supported by the Agency for Science, Technology and Research (A*STAR) - Structural Metals and Alloys Programme
Grant Reference no. : A18B1b0061
This research / project is supported by the University of Hong Kong (HKU) - Seed fund
Grant Reference no. : 2201100392
This research / project is supported by the City University of Hong Kong - NA
Grant Reference no. : CityU 11216320 and 9610436