Abstract
Molecular dynamics calculations are performed to study the properties of self-interstitials in copper and nickel using semi-empirical, many-body potentials based on Embedded Atom Method. A set of values of formation, binding and migration energy calculated for single, di-, tri-, tetra-, penta- and hexa-interstitial in copper and nickel are reported. The stable configurations and migration mechanism of them are also presented. The results show that the small interstitial clusters have a significant lower migration energy than the single interstitials and move in the form of one-dimensional crowdion migrations. The clusters in copper are very mobile and the tri-, penta-interstitial in nickel are less mobile because they are difficult to relax to the crowdion dumbbell configurations. The results are also compared with available experimental investigations and previous interstitial calculations using pair potentials.
Published Version
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