Predictive modeling of Néel temperature in austenitic alloys using CALPHAD and data analytics

The Néel temperature is a crucial yet often overlooked parameter in calculating the stacking fault energy (SFE) of austenitic alloys. Several empirical equations have been proposed to estimate the Néel temperature of austenitic alloys, which are then used to calculate the SFE and explain deformation mechanisms. However, these empirical equations, typically derived using linear regression algorithms, are often simplistic and may fail to capture the complex interactions among multiple alloying elements that influence the Néel temperature. Moreover, their applicability is usually limited to specific compositional ranges. In this study, we propose a CALPHAD based approach and develop a surrogate decision tree based regression model capable of capturing the interactions among multiple alloying elements to predict the Néel temperature. Predictions from both the CALPHAD approach and the regression model show close agreement with experimental measurements reported in the literature. In conclusion, the implications of accurate Néel temperature predictions on the calculated SFE and deformation mechanisms are also discussed.. Authors: Kannan, Rangasayee [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000257925739); Nandwana, Peeyush [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000251471668). DOE Contract: AC05-00OR22725. Subjects: 36 MATERIALS SCIENCE; Austenitic alloys; CALPHAD; Cryogenic; Data analytics; Néel temperature