Abstract High Entropy Alloys (HEAs) are composed of more than one principal element and constitute a major paradigm in metals research. The HEA space is vast and an exhaustive exploration is improbable. Therefore, a thorough estimation of the phases present in the HEA is of paramount importance for alloy design. Machine Learning presents a feasible and non-expensive method for predicting possible new HEAs on-the-fly. A deep neural network (DNN) model for the elemental system of: Mn, Ni, Fe, Al, Cr, Nb, and Co is developed using a dataset generated by high-throughput computational thermodynamic calculations using Thermo-Calc. The features list used for the neural network is developed based on literature and freely available databases. A feature significance analysis matches the reported HEAs phase constitution trends on elemental properties and further expands it by providing so far-overlooked features. The final regressor has a coefficient of determination ( r 2 ) greater than 0.96 for identifying the most recurrent phases and the functionality is tested by running optimization tasks that simulate those required in alloy design. The DNN developed constitutes an example of an emulator that can be used in fast, real-time materials discovery/design tasks.
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This content will become publicly available on February 8, 2025
Thermodynamic modeling of Fe-Nb and Fe-Nb-Ni systems supported by first-principles calculations and diffusion-multiple measurements
The Fe-Nb and Fe-Nb-Ni systems are remodeled using updated sublattice models for the topologically close packed (TCP) phases of Laves_C14, δ and μ with new experimental data and first-principles and phonon calculations based on density functional theory (DFT). Experimental techniques are used to determine phase compositions and tie-lines in the Fe-Nb-Ni system. The three-, three-, and five- sublattice models are used for Laves_C14, δ, and μ phases, respectively. DFT calculations are employed to predict thermochemical data as a function of temperature for Laves_C14, δ, and μ phases. The new thermodynamic description of the Fe-Nb-Ni system includes a new hexagonal phase named - hP24 - and the updates for the Fe-Nb system and reproduces better the experimental and computational thermochemical and phase equilibrium data from the present study and the literature. The new results will improve thermodynamic predictions of TCP and other phases in both Fe-based and Ni-based alloy systems.
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- Award ID(s):
- 2050069
- NSF-PAR ID:
- 10496308
- Publisher / Repository:
- Elsevier
- Date Published:
- Journal Name:
- Acta Materialia
- Volume:
- 268
- Issue:
- C
- ISSN:
- 1359-6454
- Page Range / eLocation ID:
- 119747
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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