Abstract
An atomistic computer model based on a rigid boundary method has been developed to estimate the interaction energy between a single edge dislocation and an impurity carbon interstitial in nickel. The simulation was carried out using the static relaxation technique on a total of 600 atoms, using an appropriate host-host pair potential. The impurity-host potential has been chosen to be a cubic function in this calculation. In the absence of the dislocation the dipole tensor for the octahedral site is seen to be spherical. Two impurity positions, one above and one below the slip plane were investigated. The carbon-dislocation interaction energies obtained were 1·4 eV and 0·7 eV respectively for the two impurity positions. The dipole tensor for the impurity in the presence of the dislocation was found to be non-diagonal.
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Purniah, B., Srinivasan, S. Computer simulation of dislocation-carbon interaction in nickel. Bull. Mater. Sci. 8, 247–251 (1986). https://doi.org/10.1007/BF02744190
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DOI: https://doi.org/10.1007/BF02744190