“Simulate today, innovate tomorrow: The future of materials science.”
Evan Reed
Zhiyu An
I am a graduate student at Cornell University, majoring in Systems Engineering with a minor in Mechanical Engineering, and I hold a Bachelor’s degree in Materials Science and Engineering from Central South University, China. I am passionate about leveraging computational methods to advance novel materials, combining computational mechanics, materials science, and advanced machine learning for structural and materials modeling, with a focus on alloys and energy.
Machine Learning and Computational Modeling in High-Entropy Superalloy Research
DFT Calculation
Developed a comprehensive DFT dataset for Ruthenium (Ru), incorporating diverse atomic environments, including surface structures and undistorted ground states, such as systematic strains from -10% to +10%, and NVT AIMD simulations across three temperatures.
Interatomic Potentials Fitting
Employed machine learning model to generate interatomic potentials for high entropy alloy, like Spectral Neighbor Analysis Potentials (SNAP) and Table Potential for W and Ru
Optoelectronic Logic Gates with MXene/TiO2 Heterojunctions
Material Design and Synthesis
The MXene/TiO2 composite enables bidirectional and bipolar light responses across visible and near-infrared spectra by promoting electron-hole separation, overcoming the wavelength and unidirectional limitations of current optoelectronic devices.
Material Characterization
By analyzing the band structure and DOS calculations of structures at different oxidation levels, the mechanisms of electron flow direction and diminished photoresponse are elucidated.
Investigation of Photogenerated Charge Carriers in Electrochemical Storage
Material Design and Synthesis
Designed bifunctional electrodes using nickel-copper mixed oxide on copper foam to create vacancy-rich heterostructures
Material Characterization
Utilized XRD, SEM, and XPS for thorough material characterization. Comprehensive electrochemical testing under varied illumination conditions
Publication
- Zhiyu An, Jingjie Yeo. A Novel Approach to Modeling Interatomic Potentials in High-Entropy Alloys: Application of Kolmogorov-Arnold Networks. (under review)
- Zhiyu An, Ruchen Li, Fanxing Bu, Tiancai Jiang. A two-terminal self-actuating optoelectronic logic gates based on MXene/biphasic TiO2 heterojunctions. (under review)
- Ting Zhu, Jun Pan, Zhiyu An, Rongjie Zhe, Quanhong Ou, and Hong-En Wang. Bifunctional NiCuOx photoelectrodes to promote pseudocapacitive charge storage by in situ photo charging, Journal of Materials Chemistry A, 2022
- Ting Zhu, Zhiliang He, Zhiyu An, Ruitong Xu, Yangguang Li, Rongjie Zhe, Hong-En Wang, Huan Pang. Enhancing solar energy harvest by Cu2S/CuCl hetero-arrays with enriched sulfur vacancies for photo-rechargeable pseudocapacitors, Science China Materials, 2022
Zhiyu An 