报告题目：Theoretical Predictions of Superconducting and Superhard Materials
报 告 人：Eva Zurek 纽约州立大学布法罗分校 教授
报告时间：2022年3月24日上午10:30
腾讯会议：358 573 600
报告摘要
The pressure variable opens the door towards the synthesis of materials with unique properties, e.g. superconductivity, hydrogen storage media, high-energy density and superhard materials. Under pressure elements that would not normally combine may form stable compounds or they may mix in novel proportions. As a result, we cannot use our chemical intuition developed at 1 atm to predict phases that become stable when compressed. To facilitate the prediction of the crystal structures of novel materials, without any experimental information, we have developed XtalOpt, an evolutionary algorithm (EA) for crystal structure prediction. XtalOpt has been applied to predict the structures of binary and ternary hydrides with unique stoichiometries that become stable at pressu res attainable in diamond anvil cells. The electronic structure and bonding of the predicted phases is analyzed by detailed first-principles calculations, as is their propensity for superconductivity. We also discuss the recent extension of XtalOpt towards the prediction of superhard materials, and the comput ational discovery of 43 hitherto unknown superhard carbon phases that are metastable at ambient conditions.
报告人简介
Prof. Eva Zurek is currently a professor at the chemistry department of State University of New York at Buffalo. Eva's research is geared towards studying the electronic structure, properties and reactivity of a wide variety of materials using first-principles calculations. She is interested in high pressure science, superhard, superconducting, quantum and planetary materials, catalysis, as well as solvated electrons and electrides. Her group develops algorithms for the a priori prediction of the structures of crystals, interfaces them with machine learning models, and applies them in materials discovery. Eva has been interviewed by Scientific American, NPR's Science Friday, as well as CBC's Quirks and Quarks on recent breakthroughs in the search for a room temperature superconductor. So far, she has published more than 230 papers in prestigious journals such as Nature, Nature Communications, and Physical Review Letters, with a total of ~10400 citations (h-index: 42). Prof. Eva Zurek has been awarded as 2014 Quantum Systems in Chemistry and Physics Promising Young Scientist Award of CMOA.
计算方法与软件国际中心面向国家对原创科学计算方法和软件的战略需求，瞄准计算科学领域中的重大科技前沿，依托吉林大学物理学院成立于2018年5月。中心发展原创的科学计算方法，研制我国自主产权的科学计算软件系统，为我国培养科学计算领域高端人才，打造世界一流的计算科学研究中心、人才培养中心和学术交流中心。
围绕物理、化学、材料和地学等学科领域对科学计算方法与软件的迫切需求，中心设置如下各具特色、互为支撑的四个研究部: 材料设计方法，第一性原理方法，材料物性模拟，计算电磁学。通过引育优秀人才，中心已凝聚形成一支具有国际视野、科研能力强、育人水平高的师资队伍。目前拥有固定人员12人，包含长江/杰青/万人/优青/海外高层次青年人才7人。
