|About this Abstract
||MS&T23: Materials Science & Technology
||Computational Discovery, Understanding, and Design of Multi-principal Element Materials
||First-principles Study for Discovery of High-entropy MXenes
||Hyun Woo Seong, Min Seok Lee, Ho Jin Ryu
|On-Site Speaker (Planned)
||Hyun Woo Seong
MXenes are promising 2D materials for various applications such as semiconductors, energy storage, sensors.In particular, 2D high-entropy MXenes are expected to improve the physical or chemical properties of MXenes through the combination of various transition metal compositions. However, experimental investigation of high-entropy MXenes is challenging due to time and cost limitations. In this study, first-principles calculations were used to evaluate the synthesizability of high-entropy MXenes thorugh the high-entropy MAX phases as precursors. Out of 756 candidates, 146 high-entropy MXene compositions were estimated to be synthesizable. Two novel high-entropy MXenes, (TiVNbTa)2C and (TiVNbHfTa)2C, were successfully synthesized experimentally.
This study is supported by the National Research Foundation (NRF-2021M2D2A1A02043946) and the National Supercomputing Center with supercomputing resources, including technical support (KSC-2023-CRE-0153).