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Structure and mobility of defects formed from collision cascades in MgO

journal contribution
posted 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.

History

School

  • Science

Department

  • Mathematical Sciences

Pages

329893 bytes

Citation

UBERUAGA, B.P. ... et al, 2004. Structure and mobility of defects formed from collision cascades in MgO. Physical Review Letters 92 (11), p. 115505-1 - 115505-4

Publisher

© American Physical Society

Publication date

2004

Notes

This is Restricted Access. The definitive version of this article is available at: http://scitation.aip.org/dbt/dbt.jsp?KEY=PRLTAO&Volume=92&Issue=11

ISSN

1079-7114;0031-9007

Language

en

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