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. A s 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 t he crystal structures of novel materials, without any experimental information, we have developed XtalOpt, an evolutionary algorithm (EA) for crystal struc ture 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.

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