AI-Accelerated Design of Synthesis Routes for Metastable Materials

Project Personnel

Richard Hennig

Principal Investigator

University of Florida

Email

Peter Hirschfeld

University of Florida

Email

James Hamlin

University of Florida

Email

Gregory Stuart

University of Florida

Email

Funding Divisions

Division of Materials Research (DMR), Information and Intelligent Systems (IIS)

One of the current grand challenges in materials science and physics is the control and processing of matter away from equilibrium. This project aims to identify design rules and novel pathways to synthesize desired materials that are metastable and survive for long times at ambient conditions. This research can dramatically expand the materials design space to enable future applications – one of the goals of the Materials Genome Initiative (MGI). A motivating example is the challenge of room-temperature superconductors. That is, recently discovered high-pressure hydrides have reached the longstanding goal of room temperature superconductivity. However, they are difficult to implement in practical technologies because they decompose when they return to ambient pressure. Similar problems are encountered with other materials, such as magnets and superhard systems. In this work, metastable materials will be developed to address this critical need as they offer a promising way forward on this important front.

Publications

Ultra-fast interpretable machine-learning potentials
S. R. Xie, M. Rupp, and R. G. Hennig
9/2/2023
Niobium substitution suppresses the superconducting critical temperature of pressurized MoB2
J. Lim, S. Sinha, A. C. Hire, J. S. Kim, P. M. Dee, R. S. Kumar, D. Popov, R. J. Hemley, R. G. Hennig, P. J. Hirschfeld, G. R. Stewart, and J. J. Hamlin
9/1/2023
Creating superconductivity in WB2 through pressure-induced metastable planar defects
J. Lim, A. C. Hire, Y. Quan, J. S. Kim, S. R. Xie, S. Sinha, R. S. Kumar, D. Popov, C. Park, R. J. Hemley, Y. K. Vohra, J. J. Hamlin, R. G. Hennig, P. J. Hirschfeld, and G. R. Stewart
12/22/2022
High critical field superconductivity at ambient pressure in MoB2 stabilized in the P6/mmm structure via Nb substitution
A. C. Hire, S. Sinha, J. Lim, J. S. Kim, P. M. Dee, L. Fanfarillo, J. J. Hamlin, R. G. Hennig, P. J. Hirschfeld, and G. R. Stewart
11/28/2022

View All Publications

Designing Materials to Revolutionize and Engineer our Future (DMREF)