Ab initio modeling of radiation damage in MgF2 crystals

F. U. Abuova, E. A. Kotomin, V. M. Lisitsyn, A. T. Akilbekov, S. Piskunov

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Abstract

MgF2 with a rutile structure is important radiation-resistant material with numerous applications due to its transparency from vacuum ultraviolet to infrared range of photon energies. We present and discuss the results of calculations for basic radiation defects in this crystal. The study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional and atomic basis set. We analyzed the electronic structure, atomic displacements, charge density distribution as well as defect formation energies using large supercells. We compared properties of close and well separated F-H (Frenkel) defect pairs as well as individual defects. We simulated also formation and energetic preference of inert F2 interstitial molecules as sinks of mobile interstitial fluorine atoms which is relevant for material radiation stability. We discussed also diffusion of the primary electronic defects - F centers.

Original languageEnglish
Pages (from-to)314-317
Number of pages4
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume326
DOIs
Publication statusPublished - 1 May 2014

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Keywords

  • First principles calculations
  • Radiation defects
  • Radiation resistance

ASJC Scopus subject areas

  • Nuclear and High Energy Physics
  • Instrumentation

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