This work was part of the NSF-funded project: DMREF: integrated experimental and computational framework for designing dynamically controlled multi-functional (hybrid) interfaces and layered surfaces / coatings, and now continues as part of the NSF-funded DMREF/GOALI: Integrated Framework for Design of Alloy-Oxide Structures.
Collaborators include Anton Van der Ven (PI), Carlos Levi,Harsha Gunda, Mayela Aldaz Cervantes (UCSB), Krishna Garikipati, and Greg Teichert (UM).
The aim of this program is to develop an infrastructure that integrates synthesis, multi-scale computation and precise experimental characterization to predict and elucidate the evolution of complex heterostructures and multi-phase coexistence. We are developing this infrastructure in the context of a fundamental study of oxidation processes of Ti and its alloys. Our study of oxidation reactions starts from the crystallographic and electronic structure and seeks to merge experimentally obtained mechanistic understanding of the evolution of metal-oxide heterostructures with predictive modeling. While the focus of this project is on oxidation in model systems, the integrated multiscale modeling methodology being developed here will be applicable to any dynamically evolving heterostructure involving phase evolution coupled with atomic and electronic transport. This includes batteries (Li-ion, Na-ion, Mg-ion as well as metal air batteries), fuel cells, and corrosion processes.
Our model systems, Ti and its alloys, are of tremendous importance in a wide variety of technological applications. Ti alloys are used in aerospace applications due to their high specific strength and corrosion resistance and as biomedical implants due to their excellent biocompatibility. The oxides of Ti also exhibit exceptional photocatalytic activity and have potential to serve as electrode materials in Li-ion and Na-ion batteries. In all these applications, the oxides of Ti play an important role and precise control of oxide formation during synthesis is crucial. The development of an integrated computational and experimental methodology will enable the rational design of new oxide heterostructures for a wide variety of applications.
The activities focus on model systems presenting a clear case for benchmarking and validating multiscale models that bridge descriptions of atomistic processes with continuum length scales. A major objective is to define design criteria for the stability and evolution of oxide/metal structures.
Experimental measurements are tightly integrated with modeling tasks, providing both input and validation. While the emphasis is on oxidation in model systems that exhibit a range of dynamic phenomena involving interfaces between different phases, the tools and integrated research methodology are applicable to any dynamically evolving heterostructure system coupling phase evolution with atomic and electronic transport. This includes batteries, fuel cells, and corrosion processes.
Data (Materials Commons)
- Initial data illustrating the oxidation behavior of pure Ti. link.
- Links will be updated soon!
- Influence of a silicon-bearing film on the early stage oxidation of pure titanium. Kathleen Chou, Peng-Wei Chu, Carlos G. Levi, Emmanuelle A. Marquis. Journal of Materials Research (2017) 1-11. link
- Early oxidation behavior of Si coated titanium, by K Chou, P-W Chu, EA Marquis, Corrosion Science (2018) link
- Kathleen Chou. TMS, February 2017
- Kathleen Chou. Poster presented at the Gordon conference on high temperature corrosion – July 2017
(NSF Awards: DMR #1436154 and CMMI #1729166)