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Discovery of High-temperature, Oxidation-resistant, Complex, Concentrated Alloys via Data Science Driven Multi-resolution Experiments and Simulations

Project Personnel

Alejandro Strachan

Principal Investigator

Purdue University

Kenneth Sandhage

Purdue University

Michael Titus

Purdue University

Ilias Bilionis

Purdue University

Funding Divisions

Division of Materials Research (DMR), Civil, Mechanical and Manufacturing Innovation (CMMI), Office of Multidisciplinary Activities (OMA)

The design and optimization of refractory complex concentrated alloys (RCCAs) with the combination of properties sought after for high temperature structural applications is a daunting technical task due to the extremely large number of potential alloys, and because the oxidation behavior of these complex alloys is not fully understood. Adding oxidation testing variables (temperature, partial pressure of O2) to the compositional ones, the space to be explored is 17 dimensional, which is clearly out of reach to brute force approaches given the time and cost involved in high-temperature oxidation experiments. Physics-based modeling could, in principle, help reduce the number of experimental trials, however, the ability to predict oxidation in complex alloys is limited. Thus, the team will develop an iterative approach that combines multi-fidelity and multi-cost experiments and physics-based modeling within a machine learning for accelerated materials discovery (ML-AMD) framework. ML-AMD will use sequential learning with deep neural networks (DNNs) to develop models based on disparate sources of information (accounting for uncertainties) and identify simulations and experiments to carry out in order to maximize information gain towards the design goal.

Publications

Design of high-hardness complex concentrated alloys from physics, machine learning, and experiments
S. Karumuri, A. Hernandez, S. Mishra, Z. McClure, V. Tucker, J. C. Flanagan, S. Hwang, K. H. Sandhage, I. Bilionis, M. S. Titus, and A. Strachan
8/26/2025
How accurate is density functional theory at high pressures?
C. Chen, R. J. Appleton, K. Nykiel, S. Mishra, S. Yao, and A. Strachan
1/1/2025
Mass uptake during oxidation of metallic alloys: Literature data collection, analysis, and FAIR sharing
S. Mishra, S. Karumuri, V. Mika, C. Scott, C. Choy, K. H. Sandhage, I. Bilionis, M. S. Titus, and A. Strachan
1/1/2024
Active learning and molecular dynamics simulations to find high melting temperature alloys
D. E. Farache, J. C. Verduzco, Z. D. McClure, S. Desai, and A. Strachan
6/1/2022
Modeling environment-dependent atomic-level properties in complex-concentrated alloys
M. S. Farnell, Z. D. McClure, S. Tripathi, and A. Strachan
3/15/2022
High-temperature mechanical properties and oxidation behavior of Hf-27Ta and Hf-21Ta-21X (X is Nb, Mo or W) alloys
O. N. Senkov, T. I. Daboiku, T. M. Butler, M. S. Titus, N. R. Philips, and E. J. Payton
4/1/2021

View All Publications

Research Highlights

Design of High-hardness Complex Concentrated Alloys from Physics, Machine Learning, and Experiments
A. Strachan, I. Bilionis, K. Sandhage, M. Titus (Purdue University)
4/3/2026
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