Structure and Mobility of Defects Formed from Collision Cascades in MgO

B. P. Uberuaga, R. Smith, A. R. Cleave, F. Montalenti, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus
Phys. Rev. Lett. 92, 115505 – Published 19 March 2004

Abstract

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.

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  • Received 12 November 2003

DOI:https://doi.org/10.1103/PhysRevLett.92.115505

©2004 American Physical Society

Authors & Affiliations

B. P. Uberuaga1, R. Smith1,*, A. R. Cleave2, F. Montalenti3, G. Henkelman1, R. W. Grimes2, A. F. Voter1, and K. E. Sickafus1

  • 1Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
  • 2Department of Materials, Imperial College, Prince Consort Road, London SW7 2BP, United Kingdom
  • 3INFM, L-NESS, and Dipartimento di Scienza dei Materiali, Università degli Studi di Milano-Bicocca, Via Cozzi 53, I-20125 Milan, Italy

  • *Permanent address: Department of Mathematical Sciences, Loughborough University, LE11 3TU, Loughborough, United Kingdom.

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Vol. 92, Iss. 11 — 19 March 2004

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