Utilizing machine learning to predict tensile ductility and yield strength of CoNiV-based multi-principal elements alloys

This study explores the use of machine learning (ML) as a computational tool to accelerate the design of multi-principal element alloys (MPEAs) with improved tensile elongation. An ML model was trained using available experimental data from the literature along with theoretically derived features to predict yield strength (YS) and ductility. A subset of ML-predicted compositions—CoNiVFe, CoNiVTi, CoNiVTiFe, and CoCrNiVTi—was synthesized and evaluated through tensile testing. The ML model underpredicted YS by approximately 20–30 % and overpredicted ductility by 60–70 % for Ti-containing alloys. Microstructural analysis revealed that Ti segregation at interdendritic regions contributed to early fracture, leading to discrepancies in ductility predictions. Ti segregation at these regions likely drives the increased YS due to segregation strengthening. In contrast, the CoNiVFe alloy showed good agreement with both experimental YS and elongation, with prediction errors of ∼10.2 % and ∼20.7 %, respectively. Microstructural characterization revealed minimal segregation in this alloy, suggesting that the ML model can reliably predict the properties of alloys with little to no segregation. These findings highlight the capability of ML in predicting YS with good accuracy but underscore its limitations in capturing defect-driven failure mechanisms such as segregation-induced embrittlement.. Authors: Ozdemir, H. C. [Koc Univ., Istanbul (Turkey); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000167635770); Canadinc, Demircan [Koc Univ., Istanbul (Turkey)]; El Atwani, Osman [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]; Valdez, James A. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)]; Lovato, Brandon [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)]. DOE Contract: 89233218CNA000001; AC05-76RL01830. Subjects: Alloy design; Machine learning; Mechanical properties; Microstructure; Multi-principal element alloys