Derivation of kinetic coefficients by atomistic methods for studying defect behavior in Mo

Z. Insepov, J. Rest, A. M. Yacout, A. Yu Kuksin, G. E. Norman, V. V. Stegailov, S. V. Starikov, A. V. Yanilkin

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


A multiscale concept for irradiated materials simulation is formulated based on coupling molecular dynamics simulations (MD) where the potential was obtained from ab initio data of energies of the basic defect structures, with kinetic mesoscale models. The evolution of a system containing self-interstitial atoms (SIAs) and vacancies in crystalline molybdenum is investigated by means of MD. The kinetics of formation of di-SIA clusters and SIA-vacancy recombination is analyzed via approaches used in the kinetic theory of radiation ageing. The effects of 1D diffusion of SIAs, temperature, and defect concentrations on the reaction rates are also studied. This approach can validate both the kinetic mechanisms and the appropriate kinetic coefficients, offering the potential to significantly reduce the uncertainty of the kinetic methodology and providing a powerful predictive tool for simulating irradiation behavior of nuclear materials.

Original languageEnglish
Pages (from-to)41-47
Number of pages7
JournalJournal of Nuclear Materials
Issue number1-3
Publication statusPublished - Jun 2012
Externally publishedYes

ASJC Scopus subject areas

  • Nuclear and High Energy Physics
  • Materials Science(all)
  • Nuclear Energy and Engineering

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