A machine learning-based alloy design system to facilitate the rational design of high entropy alloys with enhanced hardness

Using the high-entropy alloys (HEAs) CoCuGaNiZn and AgAuCuPdPt as starting points we provide a framework for tuning the composition of disordered multi-metallic alloys to control the selectivity and activity of the reduction of carbon dioxide (CO2) to highly reduced compounds. By combining density functional theory (DFT) with supervised machine learning we predicted the CO and hydrogen (H) adsorption energies of all surface sites on the (111) surface of the two HEAs. This allowed an optimization for the HEA compositions with increased likelihood for sites with weak hydrogen adsorption{to suppress the formation of molecular hydrogen (H2) and with strong CO adsorption to favor the reduction of CO. This led to the discovery of several disordered alloy catalyst candidates for which selectivity towards highly reduced carbon compounds is expected, as well as insights into the rational design of disordered alloy catalysts for the CO2 and CO reduction reaction.

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Machine learning-enabled identification of new medium to high entropy alloys with solid solution phases

Computational Materials Science ◽

10.1016/j.commatsci.2021.110623 ◽

2021 ◽

Vol 197 ◽

pp. 110623

Author(s):

Ujjawal Kumar Jaiswal ◽

Yegi Vamsi Krishna ◽

M.R. Rahul ◽

Gandham Phanikumar

Keyword(s):

Machine Learning ◽

Solid Solution ◽

High Entropy Alloys ◽

High Entropy

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The phase selection via machine learning in high entropy alloys

Procedia Manufacturing ◽

10.1016/j.promfg.2019.12.051 ◽

2019 ◽

Vol 37 ◽

pp. 299-305 ◽

Cited By ~ 2

Author(s):

Nan Qu ◽

Yichuan Chen ◽

Zhonghong Lai ◽

Yong Liu ◽

Jingchuan Zhu

Keyword(s):

Machine Learning ◽

High Entropy Alloys ◽

Phase Selection ◽

High Entropy

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Refractory Metal (Nb) Intermetallic Composites, High Entropy Alloys, Complex Concentrated Alloys and the Alloy Design Methodology NICE—Mise-en-scène † Patterns of Thought and Progress

Materials ◽

10.3390/ma14040989 ◽

2021 ◽

Vol 14 (4) ◽

pp. 989

Author(s):

Panos Tsakiropoulos

Keyword(s):

Solid Solution ◽

Refractory Metal ◽

Design Methodology ◽

Alloy Design ◽

High Entropy Alloys ◽

Laves Phases ◽

High Entropy ◽

High Temperature Materials ◽

Mise En Scene ◽

Intermetallic Composite

The paper reflects on the usefulness of the alloy design methodology NICE (Niobium Intermetallic Composite Elaboration) for the development of new Nb-containing metallic ultra-high-temperature materials (UHTMs), namely refractory metal (Nb) intermetallic composites (RM(Nb)ICs), refractory high entropy alloys (RHEAs) and refractory complex concentrated alloys (RCCAs), in which the same phases can be present, specifically bcc solid solution(s), M5Si3 silicide(s) and Laves phases. The reasons why a new alloy design methodology was sought and the foundations on which NICE was built are discussed. It is shown that the alloying behavior of RM(Nb)ICs, RHEAs and RCCAs can be described by the same parameters. The practicality of parameter maps inspired by NICE for describing/understanding the alloying behavior and properties of alloys and their phases is demonstrated. It is described how NICE helps the alloy developer to understand better the alloys s/he develops and what s/he can do and predict (calculate) with NICE. The paper expands on RM(Nb)ICs, RHEAs and RCCAs with B, Ge or Sn, the addition of which and the presence of A15 compounds is recommended in RHEAs and RCCAs to achieve a balance of properties.

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