报告题目Title：Evolutionary Structure Prediction from Complex Crystals to Defects 复杂晶体和缺陷体系的演化结构预测
报 告 人Speaker：Qiang Zhu(Department of Physics and Astronomy, High Pressure Science and Engineering,University of Nevada Las Vegas, Las Vegas, NV)
报告时间Time：2016年12月16日(周五) 9:00
报告地点Venue：校本部E106（永利量子与分子结构国际中心SHU ICQMS）
摘要：Nowadays, the urgent demand for new technologies has greatly exceeds the capabilities of materials research. Understanding the atomic structure of a material is the first step in materials design. Tremendous progresses have been made in crystal structures from first principles based on a variety of global optimization methods combing density functional theory (DFT) calculations. Nevertheless, it is still challenging to deal with complex systems such as organic crystals. Furthermore, recent experiments have revealed highly complex interface structures in different solids. The understanding of the atomic arrangements in the interfaces is crucial for the engineering control of materials properties on an upper level. In this talk, I will discuss the recent progresses in applying the evolutionary algorithm to study the organic crystal polymorphism and the structural phase transformations in metallic grain boundaries. The encouraging results so far suggest a major role of this approach in the prediction and design future functional and structural materials.
