Chemically directed structure evolution for crystal structure prediction

Sharp, Paul M, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Darling, George R ORCID: 0000-0001-9329-9993, Claridge, John B ORCID: 0000-0003-4849-6714 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2020) Chemically directed structure evolution for crystal structure prediction Physical Chemistry Chemical Physics, 22 (32). pp. 18205-18218. ISSN 1463-9076, 1463-9084

Access the full-text of this item by clicking on the Open Access link.

Text d0cp02206c.pdf - Published version Download (4MB) | Preview

Abstract

We present a new method of evolving crystal structures for crystal structure prediction. The method of chemically directed structure evolution uses chemical models to quantify the environment of atoms and vacancy sites in a crystal structure, with that information used to inform how to modify the structure to make a move on the potential energy surface. We have developed a method of chemically directed swapping, where we swap atoms in the least favourable chemical environments. This method has been implemented in the crystal structure prediction code ChemDASH (Chemically Directed Atom Swap Hopping), which explores the potential energy surface using a basin-hopping approach, and evaluates chemical environments using either the bond valence sum or electrostatic site potential. ChemDASH has a variety of methods of initialising structures, optimising structures, and swapping atoms. This gives ChemDASH the flexibility to be applied to a wide range of systems. We used ChemDASH to examine the effectiveness of the directed swapping method. Directed swapping finds the ground states of TiO2 and SrTiO3 faster than random (non-directed) swapping, but is less effective than random swapping for Y2Ti2O7. This journal is

Item Type:	Article
Uncontrolled Keywords:	34 Chemical Sciences, 3406 Physical Chemistry
Depositing User:	Symplectic Admin
Date Deposited:	29 Sep 2020 08:54
Last Modified:	23 Jan 2026 02:45
DOI:	10.1039/d0cp02206c
Open Access URL:	https://doi.org/10.1039/D0CP02206C
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3102957
Disclaimer:	The University of Liverpool is not responsible for content contained on other websites from links within repository metadata. Please contact us if you notice anything that appears incorrect or inappropriate.