Finite Temperature Structure Prediction

Executive Summary

We will explore the feasibility of developing a method for predicting the crystal structure of solids at finite temperature and high pressure from first principles. If successful, it will provide a new capability for predictive simulations in the high-energy-density regime, which will have an immediate impact on the design and interpretation of high-pressure experiments.

Publications, Presentations, and Patents

Chapman, James, Stanimire Bonev. “Finite-Temperature Crystal Structure Prediction of Lithium Using Machine Learning Potentials.” 2022 MRS Spring Meeting and Exhibit, Honolulu, HI. Virtual. May 23-25, 2022.