ES22-Cogollo

Author: Cogollo, Beatriz - University of Cartagena

Title: Search for atomic structures by ab initio methods and evolutionary algorithms for monatomic systems under hydrostatic pressure

Abstract: Fluorine has not been as extensively studied compared to other single-element diatomic molecules (H2, N2, O2, Cl2, Br2, I2). In fact, the space group of solid fluorine at ambient pressure has been a source of controversy for many years. Despite multiple spectroscopy studies and theoretical calculations, the discussion regarding the most stable phase of this system at high pressures was still maintained. For this reason, and using computational techniques, only a few years ago, a study established the most stable phase at low pressures and its subsequent transformation to Cmca at 8 gigapascals (GPa). However, recent studies show profound differences between the phases found and their respective transition pressures for much higher pressures. 

In this work, structural search calculations were carried out using evolutionary algorithms for pressure ranges in the order of terapascals to establish enthalpy relationships with those post-Cmca phases proposed through less impartial methods.

Other authors: Montoya, Javier - University of Cartagena