(4hy) Harness the structural complexity and synthetic accessibility of disordered energy materials using data driven approach

With the rapid advances in in silico materials design, nowadays it is possible to enumerate periodic table for discovering new inorganic materials. However, most of the high throughput datahubs and frameworks are focusing on ordered materials, while many promising materials are associated with different forms of disorder, i.e., compositional disorder and structural disorder. To provide theoretical insight into complex disordered materials, I am interested in applying computational frameworks across multiple length and time scales to achieve two goals: 1) Develop computational framework that can interpret the atomic scale local structure-property relationship in disordered materials so we can understand the key structure features from convoluted characterization data and 2) Establish inorganic retrosynthetic theory for inverse synthesis design of multi-component disordered inorganic materials so we can reduce the cost of real-world experimentation. Particular interests will be put on multi-component disordered energy materials due to their combinatorially exploded design space and intriguing potential for use in energy storage and conversion.

In this poster, I will demonstrate the potential of multi-component disordered energy materials as well as how I have developed theoretical tools to 1) Understand chemical short-range order and discover the first high entropy Li-ion battery cathode that can deliver high rate capacity (Nat. Mater., 20, 214–221, 2021, Chem, 6, 1, 2020, etc.); 2) Design feasible synthesis strategy for disordered energy materials (Nat. Mater., 19, 1088–1095, 2020, Nat. Comm., 12, 5752, 2021, etc.). Looking forward, as a faculty member and group leader, I will devote my group to developing computational tools that combines thermodynamic and kinetic theory, high throughput computation, machine learning and artificial intelligence to explore the untapped gold mine of disordered inorganic energy materials.

Teaching Interests

The establishment of my teaching and mentoring skills mainly comes from three experiences: 1) being teaching assistant for four years, 2) serving as a webinar lecturer on various topics covering advanced materials, thermodynamics, and computational-aided modeling for over 100 audiences and more than 100 hours, and 3) mentoring more than ten undergraduate and graduate students on research projects.

As a potential faculty member, I will devote myself to teach courses related to thermodynamics, transport phenomenon, heat and mass transfer, advanced materials, and computational aided modeling. I will make sure everyone in my classroom can not only learn the knowledges but can also learn about the connection among the knowledge they learn from my lecture with their future careers and self-development. Additionally, I am also interested in adapting rapidly developed AR/VR technology for better demonstration of high dimensional problems, such as high dimensional phase diagrams, complex kinetic behavior, convoluted atomic structures. I hope those tools will facilitate student’s understanding of scientific principles, as well as increasing their passion for learning and developing more science.

Beyond classroom, I am also devoted to make sure a diverse group of people, especially those underrepresented groups, can still get access to the scientific knowledge and discoveries. I have done so by offering presentation of my research as well as mini lectures about science in various multi-media channels. In the future, I will devote part of my time to contribute to the field of scientific education that can promote the study of science for not only undergraduate students in the university, but also local students who wants to engage more into the university education.

Keywords: Alternative energy, Thermodynamics, Transport Phenomena, Electrochemical Fundamentals, Interfacial Phenomena

Selected Publications (44 papers published: 20 first-authored, 5 corresponding-authored):

Google Scholar: https://scholar.google.ca/citations?user=uEHu8c8AAAAJ&hl=en

1. Lun†, B. Ouyang†, H. Ji*, G. Ceder*, et al., Cation-disordered rocksalt-type high-entropy cathodes for Li-ion batteries, Nature Materials, 2021.
2. Ouyang†, J. Wang†, G. Ceder* et al., Synthetic accessibility and stability rules of NASICONs, Nature Communications, 2021.
3. Ouyang†, N. Artrith†, Z. Lun†, G. Ceder* et al., Effect of fluorination on lithium transport and short-range order in disordered-rocksalt, Advanced Energy Materials, 2020.
4. Lun†, B. Ouyang†, G. Ceder* et al., Design principles for high-capacity Mn-based cation disordered rocksalt cathodes, Chem, 2020.
5. Bianchini†, J. Wang†, R. Clément, B. Ouyang, G. Ceder* et al., The interplay between thermodynamics and kinetics in the solid-state synthesis of layered oxides, Nature Materials, 2020.