报告题目：Accelerated Exploring of Functional Materials for Energy Applications

报告人：沈忱

主持人（邀请人）：贺欣、张立军

报告时间：8月22日下午14:30-16:00

报告地点：唐敖庆D区429

主办单位：汽车材料教育部重点实验室，437ccm必赢国际

报告摘要：

Advanced functional materials play a pivotal role in modern industry and society. Accelerating the discovery and exploration of novel functional materials is crucial for addressing energy challenges and driving further developments. In this context, computational materials science, grounded in quantum mechanics, has emerged as an essential pillar in condensed matter physics, chemistry, and materials science research, complementing experiments and phenomenological theories. This talk discusses a strategy for designing new functional materials by harnessing the lattice degrees of freedom, where "lattice" encompasses: (1) the ground state crystal structures, (2) elementary excitations such as phonons, and (3) the interactions among these excitations (anharmonicity) as well as their coupling with other degrees of freedom, notably electron-phonon interactions. We systematically examine various classes of physical phenomena and the resulting properties, including magneto-structural coupling, magnetocaloric, anharmonicity and thermal conductivity, and electron-phonon interaction in relation to superconductivity. Moreover, we introduce an integrated computational framework that combines high-throughput (HTP) calculations, phonon theory, and CALPHAD methods. This approach is applied to the design of metastable functional materials, extending the applicability of density functional theory (DFT) beyond the 0 K limit.

报告人简介：

Dr. Chen Shen earned his Ph.D. in 2022 from the Department of Materials Science at Technische Universität Darmstadt, under the supervision of Professor Hongbin Zhang. His doctoral thesis was awarded Summa Cum Laude and he received the 2022 National Award for Outstanding Self-Financed Students Abroad. Following this, he joined the research groups of Professors Dane Morgan and Izabela Szlufarska at the University of Wisconsin-Madison as a postdoctoral researcher. Dr. Shen's research focuses on the theoretical prediction and design of functional materials, particularly energy materials. To date, Dr. Shen has published over 80 papers in prestigious journals, including Nature Communications, Journal of the American Chemical Society, Acta Materialia, Angewandte Chemie, Small, Journal of Materials Chemistry A, and npj Computational Materials.