Structure and mobility of defects formed from collision cascades in MgO

BP Uberuaga, R Smith, AR Cleave, F Montalenti… - Physical review …, 2004 - APS
BP Uberuaga, R Smith, AR Cleave, F Montalenti, G Henkelman, RW Grimes, AF Voter
Physical review letters, 2004APS
We study radiation-damage events in MgO on experimental time scales by augmenting
molecular dynamics cascade simulations with temperature accelerated dynamics, molecular
statics, and density functional theory. At 400 eV, vacancies and mono-and di-interstitials
form, but often annihilate within milliseconds. At 2 and 5 keV, larger clusters can form and
persist. While vacancies are immobile, interstitials aggregate into clusters (I n) with
surprising properties; eg, an I 4 is immobile, but an im<? format?> pinging I 2 can create a …
We study radiation-damage events in MgO on experimental time scales by augmenting molecular dynamics cascade simulations with temperature accelerated dynamics, molecular statics, and density functional theory. At 400 eV, vacancies and mono- and di-interstitials form, but often annihilate within milliseconds. At 2 and 5 keV, larger clusters can form and persist. While vacancies are immobile, interstitials aggregate into clusters () with surprising properties; e.g., an is immobile, but an im<?format ?>pinging can create a metastable that diffuses on the nanosecond time scale but is stable for years.
American Physical Society
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