A1 Refereed original research article in a scientific journal

Limitations of reactive atomistic potentials in describing defect structures in oxides




AuthorsHynninen T, Musso T, Foster AS

PublisherIOP PUBLISHING LTD

Publication year2016

JournalModelling and Simulation in Materials Science and Engineering

Journal name in sourceMODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Journal acronymMODEL SIMUL MATER SC

Article numberARTN 035022

Volume24

Issue3

Number of pages17

ISSN0965-0393

DOIhttps://doi.org/10.1088/0965-0393/24/3/035022


Abstract

It is difficult to achieve low expense and high accuracy in computational methods, yet it remains a key objective in atomistic approaches. In solid state physics, advanced atomistic potentials using reactive force fields have shown promise in delivering both. However, these methods have not been applied widely beyond their development environment and thus their strengths and weaknesses are not fully understood. In this work we present benchmark calculations on silica (SiO2) and hafnia (HfO2) structures, comparing a leading charge optimized many-body potential to a more advanced density functional calculation. We find that although the atomistic potential gives excellent results for bulk structures, it has severe shortcomings when applied to small systems with low coordinated atoms. We also establish clearly the components of the many-body potential and how these relate to predicted physical properties.




Last updated on 2024-26-11 at 19:28