Limitations of reactive atomistic potentials in describing defect structures in oxides

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2016-03-16
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Language
en
Pages
17
Series
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, Volume 24, issue 3
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.
Description
| openaire: EC/FP7/261868/EU//MORDRED
Keywords
computational methods, defects, many-body potentials, oxides
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Citation
Hynninen , T , Musso , T & Foster , A S 2016 , ' Limitations of reactive atomistic potentials in describing defect structures in oxides ' , Modelling and Simulation in Materials Science and Engineering , vol. 24 , no. 3 , 035022 . https://doi.org/10.1088/0965-0393/24/3/035022