DMREF/GOALI: Integrated Framework for Design of Alloy-Oxide Structures

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Nearly every metal and alloy system is susceptible to reaction with air to form an oxide. The oxidation processes leading to scale formation often occur in an uncontrolled manner, resulting in corrosion and metal degradation. In some instances, however, oxidation can be managed in a way to produce a protective scale that makes the alloy resistant to degradation in reactive environments. The oxidation of metals and alloys can also be exploited as routes to synthesizing new materials for wide ranging functional applications such as catalysts, Li-ion batteries and photovoltaics. Oxidation is among the most challenging non-equilibrium processes to model and predict. This Designing Materials to Revolutionize and Engineer our Future (DMREF) award supports basic research directed at developing the scientific foundation necessary to predict oxidation of high performance alloys. It will lead to the development of a suite of integrated modeling and experimental tools that will enable the rational and directed design of superior alloys for wide ranging aerospace, automotive, biomedical and energy conversion applications. The close collaboration with ATI, a leading manufacturer of advanced alloys, will ensure that the scientific outcomes of this project have a viable path for impacting technology. This work will impact education, science, and technology in a cross-cutting effort by: 1) providing an open framework integrating theory, experiment and computation to enable the design of higher-performance alloys with controlled oxidation behavior; 2) exposing students and professionals to cutting-edge modeling, synthesis and characterization tools, thereby preparing them for future careers in STEM fields; and 3) impacting other fields where oxidation and corrosion are significant issues. The program will promote the participation of students and professionals from underrepresented groups in an open learning setting. Non-equilibrium materials processes such as the oxidation of metals and alloys remain poorly understood and lack robust theories that link macroscopic behavior to properties at the electronic structure scale. This research program seeks to develop and apply a framework that integrates first-principles statistical mechanics approaches, continuum mechanics, phase transformation simulation tools and state-of-the-art experiment to enable (i) the discovery of predictive theories of non-equilibrium processes such as oxidation and (ii) the rational and directed design of new alloys with controlled oxidation behavior. Computational approaches will be developed that link the atomic and electronic structure scales with the continuum scales. These approaches will be tightly integrated with experiment (synthesis and characterization), which will serve to validate predictions and inform model/theory development. The resultant multi-scale infrastructure will enable the development of a mechanistic understanding of non-equilibrium processes and will be applied in a study of the oxidation of Ti alloys to generate the scientific knowledge base and understanding needed to design alloys that have prescribed oxidation behavior. This activity, in collaboration with the industrial partner, will lay the scientific foundation to enable the design of new Ti alloys that form protective scales and that are not susceptible to oxide decomposition and dissolution reactions due to the highly reactive nature of Ti.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.