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AI-Guided Accelerated Discovery of Multi-Principal Element Multi-Functional Alloys

Project Personnel

Raymundo Arroyave

Principal Investigator

Texas A&M University

Ibrahim Karamin

Texas A&M University

Xiaoning Qian

Texas A&M University

Funding Divisions

Civil, Mechanical and Manufacturing Innovation (CMMI), Information and Intelligent Systems (IIS), Division Of Materials Research (DMR)

Shape Memory Alloys (SMAs) are a class of metallic alloys that undergo reversible and repeatable martensitic transformations (MT) upon applying stress, magnetic fields, and/or temperature changes. These transformations can enable a wide range of technologies, including compact solid-state actuators, solid-state refrigerators, thermal storage and management systems, and structures that are stable against wide temperature changes. Unfortunately, current alloy formulations (with relatively simple chemistries) have been found to have significant limitations in their performance that prevent their widespread deployment in transformative technologies. This has pushed the field towards exploring alloys with increasingly complex chemistries and with more than three or four constituents being present in significant amounts [i.e., multi-principal element multi-functional alloys (MPEMFAs)]. Navigating this vast chemical space is extremely challenging. 

To address this challenge, this project will develop a novel closed-loop materials design framework, which can integrate experiments, computational materials science models, and machine learning (ML) / artificial intelligence (AI) approaches, with customized interfaces connecting experiments, models, existing data, and more critically, researchers across disciplines. This Designing Materials to Revolutionize and Engineer our Future (DMREF) project aims to result in an enhanced understanding of an important class of materials to enable a wide range of technologies. Participating students will be trained in interdisciplinary approaches to materials discovery in the spirit of the Materials Genome Initiative (MGI).

Publications

Predicting hardness in refractory high-entropy alloys using machine learning
S. Sheikh, S. H. Zadeh, M. Mulukutla, T. Hastings, and R. Arróyave
12/1/2025
Analytical gradient-based optimization of CALPHAD model parameters
C. Kunselman, B. Bocklund, R. Otis, and R. Arróyave
11/1/2025
Functionally graded NiTiHf high-temperature shape memory alloys using laser powder bed fusion: localized phase transformation control and multi-stage actuation
A. Elsayed, T. Guleria, H. Tian, B. P. Sahu, K. C. Atli, A. Olleak, A. Elwany, R. Arroyave, D. Lagoudas, and I. Karaman
9/1/2025
A composition-based predictive model for the transformation strain of NiTi shape memory alloys
S. H. Zadeh, T. D. Brown, X. Qian, I. Karaman, and R. Arroyave
5/1/2025
Design of high-temperature NiTiCuHf shape memory alloys with minimum thermal hysteresis using Bayesian optimization
J. Broucek, D. Khatamsaz, C. Cakirhan, S. H. Zadeh, M. Fan, G. Vazquez, K. C. Atli, X. Qian, R. Arroyave, and I. Karaman
3/1/2025
Rare Event Detection by Acquisition-Guided Sampling
H. Liao, X. Qian, J. Z. Huang, and P. Li
1/1/2025
Alloying effects on the transport properties of refractory high-entropy alloys
P. Singh, C. Acemi, A. Kuchibhotla, B. Vela, P. Sharma, W. Zhang, P. Mason, G. Balasubramanian, I. Karaman, R. Arroyave, M. C. Hipwell, and D. D. Johnson
9/1/2024
Analytically differentiable metrics for phase stability
C. Kunselman, B. Bocklund, A. van de Walle, R. Otis, and R. Arróyave
9/1/2024
Data-driven study of composition-dependent phase compatibility in NiTi shape memory alloys
S. Hossein Zadeh, C. Cakirhan, D. Khatamsaz, J. Broucek, T. D. Brown, X. Qian, I. Karaman, and R. Arroyave
8/1/2024
Understanding the effect of refractory metal chemistry on the stacking fault energy and mechanical property of Cantor-based multi-principal element alloys
P. Singh, W. Trehern, B. Vela, P. Sharma, T. Kirk, Z. Pei, R. Arroyave, M. C. Gao, and D. D. Johnson
8/1/2024
Determination of γ/γ′ interface free energy for solid state precipitation in Ni–Al alloys from molecular dynamics simulation
J. P. Tavenner, M. I. Mendelev, R. Neuberger, R. Arroyave, R. Otis, and J. W. Lawson
7/23/2024
Asynchronous Multi-Information Source Bayesian Optimization
D. Khatamsaz, R. Arroyave, and D. L. Allaire
4/9/2024
A physics informed bayesian optimization approach for material design: application to NiTi shape memory alloys
D. Khatamsaz, R. Neuberger, A. M. Roy, S. H. Zadeh, R. Otis, and R. Arróyave
12/13/2023
Data-augmented modeling for yield strength of refractory high entropy alloys: A Bayesian approach
B. Vela, D. Khatamsaz, C. Acemi, I. Karaman, and R. Arróyave
12/1/2023
NiTiCu shape memory alloys with ultra-low phase transformation range as solid-state phase change materials
W. Trehern, N. Hite, R. Ortiz-Ayala, K. C. Atli, D. J. Sharar, A. A. Wilson, R. Seede, A. C. Leff, and I. Karaman
11/1/2023
A ductility metric for refractory-based multi-principal-element alloys
P. Singh, B. Vela, G. Ouyang, N. Argibay, J. Cui, R. Arroyave, and D. D. Johnson
9/1/2023
Kawin: An open source Kampmann–Wagner Numerical (KWN) phase precipitation and coarsening model
N. Ury, R. Neuberger, N. Sargent, W. Xiong, R. Arróyave, and R. Otis
8/1/2023
An interpretable boosting-based predictive model for transformation temperatures of shape memory alloys
S. H. Zadeh, A. Behbahanian, J. Broucek, M. Fan, G. Vazquez, M. Noroozi, W. Trehern, X. Qian, I. Karaman, and R. Arroyave
6/1/2023
Bayesian optimization with active learning of design constraints using an entropy-based approach
D. Khatamsaz, B. Vela, P. Singh, D. D. Johnson, D. Allaire, and R. Arróyave
4/1/2023
High-throughput exploration of the WMoVTaNbAl refractory multi-principal-element alloys under multiple-property constraints
B. Vela, C. Acemi, P. Singh, T. Kirk, W. Trehern, E. Norris, D. D. Johnson, I. Karaman, and R. Arróyave
4/1/2023
A perspective on Bayesian methods applied to materials discovery and design
R. Arróyave, D. Khatamsaz, B. Vela, R. Couperthwaite, A. Molkeri, P. Singh, D. D. Johnson, X. Qian, A. Srivastava, and D. Allaire
10/26/2022
Data-driven shape memory alloy discovery using Artificial Intelligence Materials Selection (AIMS) framework
W. Trehern, R. Ortiz-Ayala, K. C. Atli, R. Arroyave, and I. Karaman
4/1/2022
Bayesian optimization with adaptive surrogate models for automated experimental design
B. Lei, T. Q. Kirk, A. Bhattacharya, D. Pati, X. Qian, R. Arroyave, and B. K. Mallick
12/3/2021

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Any opinions, findings, and conclusions or recommendations expressed on this website are those of the participants and do not necessarily reflect the views of the National Science Foundation or the participating institutions. This site is maintained collaboratively by principal investigators with Designing Materials to Revolutionize and Engineer our Future awards, independent of the NSF.

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