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This repository contains some scripts related to my doctoral thesis.

The interaction between a screw dislocation and an interstitial dislocation loop in pure iron is investigated using molecular dynamics methods

The interaction between the screw dislocation and the dislocation loop under the application of a constant strain rate

  1. The interaction between the screw dislocation and the 1/2<111> dislocation loop at different temperatures
  2. The interaction between the screw dislocation and the 1/2<111> dislocation loop with different sizes at the same temperature

The interaction between the screw dislocation and the dislocation loop with the application of different strain rates

  1. The interaction between the screw dislocation and the 1/2<111> dislocation loop at lower strain rates
  2. The interaction between the screw dislocation and the 1/2<111> dislocation loop at higher strain rates

The calculation of thermo-mechanical properties of nuclear fuels is performed using molecular dynamics methods

  1. The calculation of the lattice constant of uranium dioxide at different temperatures
  2. The calculation of the thermal expansion coefficient of uranium dioxide
  3. The effect of defect concentrations and temperature on the elastic constant of uranium dioxide

The molecular dynamics simulation of the displacement cascade in the Fe-C system is carried out

The molecular dynamics simulation of the displacement cascade in pure iron

  1. The evolution of the defect number with respect to the simulation time
    1. PKA energy
    2. PKA direction
    3. Temperature
  2. The distribution of interstitial and vacancy clusters at the end of the displacement cascade
    1. The clustering ratio
    2. The size distribution of defect clusters

The molecular dynamics simulation of the displacement cascade in an Fe system with low concentration C

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