Table 3 The results of MD simulations for a uranium vacancy on a screw dislocation in UO2.

From: Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis

U vacancy site

Eseg (eV)

Jog observed after MD run

Energy change (eV)

ΔE0(eV)

1

−0.81

yes

−0.78

−0.46

2

−0.90

yes

−0.54

−0.32

3

−0.83

yes

−0.85

−0.55

4

−1.12

yes

−0.61

−0.61

5

−1.14a

yes

−0.56

−0.58

6

−0.49

yes

−1.09

−0.46

  1. ametastable jog.
  2. Eseg is the segregation energy. “Energy change” denotes the change of the total energies between a localized vacancy configuration and dissociated vacancy configuration. ΔE0 is the energy difference between a dissociated vacancy configuration and the lowest energy among the localized vacancy configurations.
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