报告题目：Crystal chemical screening and data mining for new battery electrodes and solid electrolytes
报告内容简介：The slowest progress in the field of electrochemical storage has been in discovery of new materials for insertion electrodes and solid electrolytes. There are a number of computational techniques that can be used for screening the existing crystal structural information accumulated in the databases such as ICSD, COD, CCDC to identify materials with high ionic mobility or suitable as insertion frameworks. The approaches include 3D Voronoi tessellation, bond-valence mapping, molecular dynamics simulations, nudged-elastic band energy profiling, etc. In addition, the approaches of data mining may be useful to optimize the properties of materials as a function of chemical composition within an already identified structure type. I will discuss the principles, capabilities, and limitations of various approaches which will be crucial for development of post-Li technologies based on Na, K, Mg, etc intercalation solid state chemistry.
报告人姓名：Maxim Avdeev
报告人简介：Max Avdeev is responsible for the high-resolution neutron powder diffractometer at the OPAL research reactor operated by the Australian Nuclear Science and Technology Organisation (ANSTO). He received PhD in 1999 for the work in synthesis and crystal structural studies of Na-superionic conductors. After postdoctoral position at the Argonne National Laboratory (USA), in 2005 he joined ANSTO as a full-time researcher. He also holds Adjunct Professor position at the University of Sydney. His main research interests are studies of crystal and magnetic structure of inorganic materials using X-ray and neutron diffraction and atomistic modelling. The results were published in over 350 papers in condensed matter physics, solid state chemistry, and materials science journals.
报告人单位：Australian Nuclear Science and Technology Organisation (ANSTO)
报告时间：2018-12-12 14:00
报告地点：上大东区MGI大楼510会议室
主办单位：上海大学材料学院
联系人：施思齐