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Characterization of radiation damage in TiO 2 using molecular dynamics simulations

Journal Article · · Modelling and Simulation in Materials Science and Engineering
 [1];  [2]
  1. Univ. of New Mexico, Albuquerque, NM (United States). lnst. for Space and Nuclear Power Studies, Nuclear Engineering Dept.; Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Univ. of New Mexico, Albuquerque, NM (United States). lnst. for Space and Nuclear Power Studies, Nuclear Engineering Dept., Mechanical Engineering Dept., Chemical and Biological Engineering Dept.
+ Show Author Affiliations
Molecular dynamics simulations are carried out to characterize irradiation effects in TiO2 rutile, for wide ranges of temperatures (300–900 K) and primary knock-on atom (PKA) energies (1–10 keV). The number of residual defects decreases with increased temperature and decreased PKA energy, but is independent of PKA type. In the ballistic phase, more oxygen than titanium defects are produced, however, the primary residual defects are titanium vacancies and interstitials. Defect clustering depends on the PKA energy, temperature, and defect production. For some 10 keV PKAs, the largest cluster of vacancies at the peak of the ballistic phase and after annealing has up to ≈1200 and 100 vacancies, respectively. For the 10 keV PKAs at 300 K, the energy storage, primarily in residual Ti vacancies and interstitials, is estimated at 140–310 eV. It decreases with increased temperature to as little as 5–180 eV at 900 K. In conclusion, selected area electron diffraction patterns and radial distribution functions confirm that although localized amorphous regions form during the ballistic phase, TiO2 regains full crystallinity after annealing.
Research Organization:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Nuclear Energy (NE); Univ. of New Mexico's Inst. for Space and Nuclear Power Studies
Grant/Contract Number:
AC04-94AL85000; NA0003525
OSTI ID:
1483979
Report Number(s):
SAND--2018-12889J; 669813
Journal Information:
Modelling and Simulation in Materials Science and Engineering, Journal Name: Modelling and Simulation in Materials Science and Engineering Journal Issue: 8 Vol. 26; ISSN 0965-0393
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

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Figures / Tables (13)

Table 1(p. 6)table Table 1
Table 2(p. 8)table Table 2
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