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Title: A multiscale method for the analysis of defect behavior in MO during electron irradiation

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.
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Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Computational Materials Science; Journal Volume: 93
Research Org:
Argonne National Laboratory (ANL)
Sponsoring Org:
USDOE Office of Science - Office of Basic Energy Sciences
Country of Publication:
United States
Defect behavior; Irradiation; Mo; Multiscale model