A multiscale method for the analysis of defect behavior in Mo during electron irradiation

J. Rest, Z. Insepov, B. Ye, D. Yun

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


In order to overcome a lack of experimental information on values for key materials properties and kinetic coefficients, a multiscale modeling approach is applied to defect behavior in irradiated Mo where key materials properties, such as point defect (vacancy and interstitial) migration enthalpies as well as kinetic factors such as dimer formation, defect recombination, and self interstitial-interstitial loop interaction coefficients, are obtained by molecular dynamics calculations and implemented into rate-theory simulations of defect behavior. The multiscale methodology is validated against interstitial loop growth data obtained from electron irradiation of pure Mo. It is shown that the observed linear behavior of the loop diameter vs. the square root of irradiation time is a direct consequence of the 1D migration of self-interstitial atoms.

Original languageEnglish
Pages (from-to)169-177
Number of pages9
JournalComputational Materials Science
Publication statusPublished - Oct 2014


  • Defect behavior
  • Irradiation
  • Mo
  • Multiscale model

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics


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