Supply Risk-Aware Alloy Discovery and Design

TL;DR

This paper introduces a supply risk-aware materials design framework that combines language models, text analysis, and Bayesian optimization to develop high entropy alloys with balanced performance and supply chain resilience.

Contribution

It presents a novel integrated approach for predicting supply risks and optimizing alloy design, advancing sustainable materials development.

Findings

Effective prediction of supply risk indices using language models.

Successful identification of Pareto-optimal high entropy alloys balancing performance and supply risk.

Demonstrated applicability through a case study on MoNbTiVW system.

Abstract

Materials design is a critical driver of innovation, yet overlooking the technological, economic, and environmental risks inherent in materials and their supply chains can lead to unsustainable and risk-prone solutions. To address this, we present a novel risk-aware design approach that integrates Supply-Chain Aware Design Strategies into the materials development process. This approach leverages existing language models and text analysis to develop a specialized model for predicting materials feedstock supply risk indices. To efficiently navigate the multi-objective, multi-constraint design space, we employ Batch Bayesian Optimization (BBO), enabling the identification of Pareto-optimal high entropy alloys (HEAs) that balance performance objectives with minimized supply risk. A case study using the MoNbTiVW system demonstrates the efficacy of our approach in four scenarios, highlighting the significant impact of incorporating supply risk into the design process. By optimizing for both performance and supply risk, we ensure that the developed alloys are not only high-performing but also sustainable and economically viable. This integrated approach represents a critical step towards a future where materials discovery and design seamlessly consider sustainability, supply chain dynamics, and comprehensive life cycle analysis.