High Pressure-Temperature Phase Diagrams and Free Energies from First Principles

Stanimir Bonev | 23-ERD-042

Executive Summary

We are developing an infrastructure for the computation of liquid entropies, predicting finite-temperature crystal structures and performing dynamical simulations with a desired level of exchange approximation. It will overcome critical limitations for computating phase diagrams and have immediate impact on the design/interpretation of high-pressure experiments and equation of state modelling in support of the stockpile stewardship national security mission.

Publications, Presentations, and Patents

Stanimire Bonev, James Chapman, and Aniruddha Mukund Dive, “Crystal structure prediction from first principles using liquid-informed searches” (Presentation, THERMEC ‘2023: 12th International Conference on Advanced Materials, Vienna, Austria, 2023).

Stanimir Bonev and Kwangnam Kim, “First principles calculations of liquid entropy” (Presentation, 28th AIRAPT and 60th EHPRG International Conference on High Pressure Science and Technology, Edinburgh, UK, 2023).