High-throughput validation of phase formability and simulation accuracy of Cantor alloys

• URL: http://arxiv.org/abs/2511.19335v1
• Date: Mon, 24 Nov 2025 17:31:16 GMT
• Title: High-throughput validation of phase formability and simulation accuracy of Cantor alloys
• Authors: Changjun Cheng, Daniel Persaud, Kangming Li, Michael J. Moorehead, Natalie Page, Christian Lavoie, Beatriz Diaz Moreno, Adrien Couet, Samuel E Lofland, Jason Hattrick-Simpers,
• Abstract summary: We introduce a quantitative confidence metric to assess the agreement between predictions and experimental observations.<n>The experimental dataset was generated via high- throughput in-situ synchrotron X-ray diffraction on compositionally varied FeNiMnCr alloy libraries.<n>Agreement between the observed and predicted phases was evaluated using either temperature-independent phase classification or a model that incorporates a temperature-dependent probability of phase formation.
• Score: 0.14547222152188427
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density Functional Theory (DFT) and calculation of phase diagrams (CALPHAD), facilitate screening of phase formability as a function of composition and temperature. However, the integration of computational predictions with experimental validation remains challenging in high-throughput studies. In this work, we introduce a quantitative confidence metric to assess the agreement between predictions and experimental observations, providing a quantitative measure of the confidence of machine learning models trained on either DFT or CALPHAD input in accounting for experimental evidence. The experimental dataset was generated via high-throughput in-situ synchrotron X-ray diffraction on compositionally varied FeNiMnCr alloy libraries, heated from room temperature to ~1000 °C. Agreement between the observed and predicted phases was evaluated using either temperature-independent phase classification or a model that incorporates a temperature-dependent probability of phase formation. This integrated approach demonstrates where strong overall agreement between computation and experiment exists, while also identifying key discrepancies, particularly in FCC/BCC predictions at Mn-rich regions to inform future model refinement.

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