報告題目：Universal Descriptor for Large-Scale Screening of High-Performance Two-Dimensional Materials for Energy Storage and Conversion
報告時間：2019年7月2日 上午 08:30-9:30
報告摘要：Since the discovery of graphene in 2004, two-dimensional (2D) materials have attracted immense interact due to their unusual electronic, optoelectronic, magnetic and mechanical properties. In addition, 2D materials have shown potential electrochemical applications. It is great interest to search suitable 2D materials for certain applications, such as Lithium ion battery (LIB), hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR). To achieve this goal, efficient screening techniques are critical for exploring different kinds of 2D materials. In this talk, I will introduce our work on the underlying mechanisms governing the electrochemical processes and some new descriptors to help the fast screening of high-performance LIB, HER and ORR materials. Our results offer useful theoretical insight to electrochemical properties on 2D materials which may facilitate the design of high-performance energy storage and conversion materials.
報告題目：Building the bridge between simulation and experiment of amorphous alloys
報告時間：2019年7月2日 上午 10:00-11:00
報告摘要：Due to the limited spatial and temporal resolution of the current experimental techniques, the study of the heterogeneity in disordered structures, such as amorphous alloys, poses a great challenge. In contrast, computational simulation provides the effective way for understanding the amorphous structure and its response from the atomic level and above. However, due to the complexity rooted in multi-element interactions and the current limitations in computational capabilities, there is still an insurmountable gap between the model systems used in simulations and real amorphous alloys. To address this long-term challenge, one strategy is to integrate the modern computer technology, software and algorithm, which enables exploring and developing more effective computational approaches that can be applied to chemically complex amorphous alloys. In recent years, our group has made progresses in the development of high-efficiency and high-precision computational platform for the simulations of metal-based materials, especially for amorphous materials [1-10], through which we successfully performed simulations on a time scale comparable to real experimental time. The outcome of our research cements an algorithmic and theoretical basis to facilitate high-throughput alloy design in near future, including the creation of a database with abundant precise atomic structures and performance data of multi-component amorphous alloys for data-mining.