Diffusion Characteristics of Self-Point Defects in Copper: Molecular Dynamic Study

The energetic, crystallographic, and diffusion characteristics of vacancies and self-interstitial atoms (SIAs) in a face-centered cubic (FCC) copper crystal are obtained by molecular statics (MS) and molecular dynamics (MD). The temperature dependences of the diffusion and self-diffusion coefficients per self-point defect (SPD) are calculated in the temperature ranges of 750–1300 and 300–1300 K for vacancies and SIAs, respectively. The temperature dependences of the vacancy diffusion coefficients in the whole temperature range under consideration are well described by the Arrhenius dependence with a migration activation energy of 0.73 eV, and the corresponding dependences for SIAs in the temperature range 300–800 K, with a migration activation energy of 0.08 eV. The SPD diffusion is highly 3D at all temperatures. The obtained MD results are in good agreement with the known experimental data.