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Improving the mechanical properties of Cantor-like alloys with Bayesian optimization

Authors: Valtteri Torsti; Tero Mäkinen; Silvia Bonfanti; Juha Koivisto; Mikko J. Alava;

Improving the mechanical properties of Cantor-like alloys with Bayesian optimization

Abstract

The search for better compositions in high entropy alloys is a formidable challenge in materials science. Here, we demonstrate a systematic Bayesian optimization method to enhance the mechanical properties of the paradigmatic five-element Cantor alloy in silico. This method utilizes an automated loop with an online database, a Bayesian optimization algorithm, thermodynamic modeling, and molecular dynamics simulations. Starting from the equiatomic Cantor composition, our approach optimizes the relative fractions of its constituent elements, searching for better compositions while maintaining the thermodynamic phase stability. With 24 steps, we find Fe21Cr20Mn5Co20Ni34 with a yield stress improvement of 58%, and with 72 steps, we find Fe6Cr22Mn5Co32Ni35 where the yield stress has improved by 74%. These optimized compositions correspond to Ni-rich medium entropy alloys with enhanced mechanical properties and superior face-centered-cubic phase stability compared to the traditional equiatomic Cantor alloy. The automatic approach devised here paves the way for designing high entropy alloys with tailored properties, opening avenues for numerous potential applications.

Country
Finland
Keywords

Physics, QC1-999, Electronic computers. Computer science, QA75.5-76.95

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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
8
Top 10%
Average
Top 10%
Green
gold