吉大物理70年系列学术活动-极端条件物质科学论坛（10）

题目：Enhancing Ductility of Ceramics through Microalloying and Light Irradiation

报告时间：2022-05-03 上午10：00

腾讯会议：189-263-937

报告人：Qi An 助理教授

美国内华达大学（雷诺分校）

个人简介：Dr. Qi An is an Assistant Professor in Materials Science Program at the University of Nevada, Reno (UNR). He received his MS and PhD degrees in Materials Science from Caltech, and his BS degree from the University of Science and Technology of China. His research area is computational materials science covering machine learning, electronic structure calculations and atomistic simulations. His research specifically focuses on mechanical properties of superhard ceramics, semiconductors, and thermoelectric materials; computational alloy design; metallic glasses; material behaviors under extreme conditions; and heterogeneous catalysis. He has authored or co-authored over 170 publications in scientific journals.

报告简介：Ceramics play an essential role in key technological advancements in many areas such as electronics, body armor, energy, and more. However, their extensive engineering applications are seriously hindered by the intrinsic brittleness originating from the strong chemical bonding. The complex structures and chemical bonding pose great challenges to developing high strength yet ductile ceramics in expensive and time-consuming experiments. Computer simulations may dramatically accelerate the design of novel ceramics with desirable properties. In this talk, we illustrate how to improve the ductility of ceramics via microalloying and light irradiation via a quantum mechanics (QM) based framework integrating density functional theory (DFT), constrained DFT, and machine learning force field (ML-FF). First, we use boron carbide (B₄C) as the prototype system and show how to enhance ductility through microalloying. The DFT and ML-FF simulations indicate that the brittle failure of B₄C arises from the formation of higher density amorphous bands due to fracture of the icosahedra, a unique feature of B₄C. The mechanism of stress-induced amorphization suggests that it can be mitigated via atomic doping (e.g. P and Al). Particularly, the deformation mechanism transforms from amorphization to stacking fault (SF) formation by microalloying Al into B₄C. This SF formation originates from the enhanced icosahedral slip as the Al is incorporated.Then, we report the theoretical studies on the photomechanical behaviors in II-VI and III-V semiconductors. We show that the bond strength of semiconductors is very sensitive to the local electron distribution, able to be effectively modified via the electron-hole (e-h) pairs induced by photoexcitation. Particularly, sphalerite ZnS transforms from a dislocation dominated deformation mode in the ground state to a twin dominated deformation mode with bandgap electronic excitations, leading to brittle failure under light illumination. The new knowledge gained is important for the future design of novel ceramics with enhanced ductility via controlling dopants and external fields.

主办单位：吉林大学超硬材料国家重点实验室

吉林大学综合极端条件高压科学中心

吉林大学物理学院

高压先进科学研究省部共建协同创新中心

中国物理学会高压物理专业委员会