Limitations of reactive atomistic potentials in describing defect structures in oxides

Teemu Hynninen, Tiziana Musso, Adam S. Foster

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)


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.

Original languageEnglish
Article number035022
Number of pages17
JournalModelling and Simulation in Materials Science and Engineering
Issue number3
Publication statusPublished - 16 Mar 2016
MoE publication typeA1 Journal article-refereed


  • computational methods
  • defects
  • many-body potentials
  • oxides


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