Materials Frontier No.204
Title: Materials Design from First Principles Based Atomistic Modeling
Speaker: Prof. An Qi
Date/Time: 2018-7-6, 10:00am
Venue: Yiuching Lecture Hall,Xu Zuyao Building
Qi An is an assistant professor in Chemical & Materials Engineering Department at University of Nevada, Reno (UNR). He joined UNR in July 2016. Before then, he was a research scientist in the Division of Chemistry and Chemical Engineering at California Institute of Technology (Caltech). Qi An received his B.S. from University of Science and Technology of China, and his Ph.D. in Materials Science from Caltech in 2012. His research area is computational materials science. His research specifically focuses on material properties under extreme conditions; deformation and failure mechanism of superhard ceramics, metallic glasses, metals, and thermoelectric materials; detonation and sensitivity of energetic materials; and surface chemistry. He has authored or co-authored over 90 publications in the peer-review scientific journals including Science, Physical Review Letters, Nature Communications, Proceedings of the National Academy of Science, Nano Letters, etc..
Modern engineering applications desire materials with significantly improved properties including superior mechanical, chemical and physical properties, enhanced adhesion and surface properties, and superior electronic properties. For example, body armor for soldiers requires lightweight, high strength and high ductility for the materials. First principles based atomistic modeling approaches offer unique opportunities to elucidate the fundamental mechanisms of materials and processes at relevant service conditions, which are essential to designing lighter, stronger, more ductile and more environmental friendly materials. In this talk, we will use following examples to illustrate how to design materials with improved properties by applying first principles based atomistic simulations: (1) Design ductile superhard ceramics; (2) Design mechanical stable thermoelectric materials using nano-scale twins; (3) Improve the catalytic efficiency of Fe in Haber–Bosch process.