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Structure and mobility of defects formed from collision cascades in MgO
journal contributionposted on 15.11.2006, 17:14 by B.P. Uberuaga, Roger Smith, A.R. Cleave, F. Montalenti, G. Henkelman, R.W. Grimes, A.F. Voter, K.E. Sickafus
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 (In) with surprising properties; e.g., an I4 is immobile, but an impinging I2 can create a metastable I6 that diffuses on the nanosecond time scale but is stable for years.
- Mathematical Sciences