Molecular dynamics study of corrosion behavior of iron with vacancies exposed to lead-bismuth eutectic
LM Chen and S Xu and XX He and QL Cao and BS Li, MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION (2022).
The corrosion behavior of iron with vacancies in a liquid lead-bismuth
eutectic environment is simulated by molecular dynamics with embedded-
atom model potential at 700-1073 K. The vacancy is substituted into Fe
crystal with the percentage of 0%, 0.2%, 0.4%, 1.0%, and 2.0% to
investigate the effect of the vacancy on the corrosion behavior of iron.
By evaluating the time-dependences of penetration depths and the number
of penetrating Pb and Bi atoms and also observing the trajectory of a
penetrating Bi atom, we concluded that temperature and vacancy will
enhance the corrosion behavior of iron in liquid lead-bismuth, and the
corrosivity of Bi atom is larger than that of Pb atom. The result is
supported by the calculated substitutional energies of each Pb or Bi
atom with a Fe atom or vacancy, which are in the order of
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