Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions

Eva Zarkadoula, Yanwen Zhang, William J. Weber

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12 Scopus citations

Abstract

We investigate the energy dissipation and track formation due to ion irradiation in SrTiO3 and KTaO3. We use molecular dynamics simulations combined with the inelastic thermal spike model to simulate 21 MeV Ni ion irradiation in pristine and predamaged samples. The results are validated against experimental findings, showing that the level of initial disorder affects the electron-phonon interactions and the energy dissipation and deposition to the atoms. It is predicted that the ion track size increases linearly for low disorder levels, while its size saturates for high levels of disorder.

Original languageEnglish
Article number015019
JournalAIP Advances
Volume10
Issue number1
DOIs
StatePublished - Jan 1 2020

Funding

This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. This research used resources of the National Energy Research Scientific Computing Center, supported by the Office of Science, U.S. Department of Energy under Contract No. DEAC02-05CH11231.

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