Machine learning assisted prediction of the Young’s modulus of compositionally complex alloys

Khakurel, Hrishabh; Taufique, M. F. N.; Roy, Ankit; Balasubramanian, Ganesh; Johnson, Duane; Cui, Jun; Devanathan, Ram; Ouyang, Gaoyuan

Machine learning assisted prediction of the Young’s modulus of compositionally complex alloys

File

2021-JohnsonDuane-MachineLearning.pdf (3.06 MB)

Date

2021-08-25

Authors

Khakurel, Hrishabh

Taufique, M. F. N.

Roy, Ankit

Balasubramanian, Ganesh

Johnson, Duane

Cui, Jun

Devanathan, Ram

Ouyang, Gaoyuan

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Abstract

We identify compositionally complex alloys (CCAs) that offer exceptional mechanical properties for elevated temperature applications by employing machine learning (ML) in conjunction with rapid synthesis and testing of alloys for validation to accelerate alloy design. The advantages of this approach are scalability, rapidity, and reasonably accurate predictions. ML tools were implemented to predict Young’s modulus of refractory-based CCAs by employing different ML models. Our results, in conjunction with experimental validation, suggest that average valence electron concentration, the difference in atomic radius, a geometrical parameter λ and melting temperature of the alloys are the key features that determine the Young’s modulus of CCAs and refractory-based CCAs. The Gradient Boosting model provided the best predictive capabilities (mean absolute error of 6.15 GPa) among the models studied. Our approach integrates high-quality validation data from experiments, literature data for training machine-learning models, and feature selection based on physical insights. It opens a new avenue to optimize the desired materials property for different engineering applications.

Series

IS-J 10578

Academic or Administrative Unit

Department of Materials Science and Engineering

Department of Chemical and Biological Engineering

Ames National Laboratory

Department of Physics and Astronomy

Type

article

Comments

This article is published as Khakurel, Hrishabh, M. F. N. Taufique, Ankit Roy, Ganesh Balasubramanian, Gaoyuan Ouyang, Jun Cui, Duane D. Johnson, and Ram Devanathan. "Machine learning assisted prediction of the Young’s modulus of compositionally complex alloys." Scientific Reports 11, no. 1 (2021): 1-10. DOI: 10.1038/s41598-021-96507-0. Copyright 2021 Battelle Memorial Institute. Attribution 4.0 International (CC BY 4.0). Posted with permission. DOE Contract Number(s): AC02-07CH11358; AC05-76RL01830.