Statistical Molecular Dynamics study of displacement energies in diamond

Molecular Dynamics simulations in bulk diamond using AIREBO potential have been used to calculate minimum displacement energy. A statistical approach has been applied calculating displacement probability curves along the main crystallographic directions. With these curves a minimum displacement energy of around 30 eV can be obtained, and a weighted average energy of around 70 eV. This value has been estimated as more accurate for its use in BCA displacement equations to obtain Frenkel pairs at moderate temperatures. This work also includes a study of defect states whose analysis reveals interesting results concerning the evolution of primary damage at higher PKA energies.

► We study, by means of Molecular Dynamics, the displacement energy for Diamond.
► A consistent statistical analysis according to the nature of that energy is needed.
► We estimate, using a weighted average, a displacement energy of around 70 eV.
► Our result includes main crystallographic directions and temperature effects.
► We also observe correlations between recoil energies, ranges and point defects.