Limitations of reactive atomistic potentials in describing defect structures in oxides

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Hynninen, Teemu Musso, Tiziana Foster, Adam S. 2018-08-21T13:47:37Z 2018-08-21T13:47:37Z 2016-03-16
dc.identifier.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 . DOI: 10.1088/0965-0393/24/3/035022 en
dc.identifier.issn 0965-0393
dc.identifier.issn 1361-651X
dc.identifier.other PURE UUID: c7cd16f5-2216-4a9f-aab4-800750102fe2
dc.identifier.other PURE ITEMURL:
dc.identifier.other PURE LINK:
dc.description | openaire: EC/FP7/261868/EU//MORDRED
dc.description.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. en
dc.format.extent 17
dc.language.iso en en
dc.relation info:eu-repo/grantAgreement/EC/FP7/261868/EU//MORDRED
dc.relation.ispartofseries Volume 24, issue 3 en
dc.rights restrictedAccess en
dc.subject.other Modelling and Simulation en
dc.subject.other Condensed Matter Physics en
dc.subject.other Materials Science(all) en
dc.subject.other Mechanics of Materials en
dc.subject.other Computer Science Applications en
dc.subject.other 114 Physical sciences en
dc.title Limitations of reactive atomistic potentials in describing defect structures in oxides en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.subject.keyword computational methods
dc.subject.keyword defects
dc.subject.keyword many-body potentials
dc.subject.keyword oxides
dc.subject.keyword Modelling and Simulation
dc.subject.keyword Condensed Matter Physics
dc.subject.keyword Materials Science(all)
dc.subject.keyword Mechanics of Materials
dc.subject.keyword Computer Science Applications
dc.subject.keyword 114 Physical sciences
dc.identifier.urn URN:NBN:fi:aalto-201808214691
dc.identifier.doi 10.1088/0965-0393/24/3/035022

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