MEMS Seminar: Materials Prediction and Discovery Accelerated with Bio-Inspired Algorithms

Sep 28

Wednesday, September 28, 2016

12:00 pm - 1:00 pm
Fitzpatrick Center Schiciano Auditorium Side A

Presenter

Professor Alexey Kolmogorov, Binghamton University

Evolutionary search, particle swarm optimization, and other recently introduced structure prediction methods have shown great promise for accelerating materials discovery. We have employed a combination of high-throughput screening, targeted evolutionary search [1], and rational design to systematically examine over 12,000 metal-boron compounds [2]. This largest ab initio scan of the complex materials class has uncovered dozens of new exotic materials, some of which have already been synthesized in joint experiments [3-5]. In particular, the proposed and confirmed FeB4 compound with a previously unknown crystal structure appears to be the first superconductor developed fully in silico [5-7]. I will describe our on-going work on the development of neural network-based interatomic models that have sped up structure searches by orders of magnitude. Lunch will be served from 11:30 am - 12:00 noon

Contact

Siler, Katherine
919-660-5312
katherine.siler@duke.edu