A COMPARISON OF DISPLACEMENT CASCADES IN COPPER AND IRON BY MOLECULAR-DYNAMICS AND ITS APPLICATION TO MICROSTRUCTURAL EVOLUTION

The use of molecular dynamics simulation and improved many-body potent ials make it possible to compare displacement cascade evolution in dif ferent materials. However, the extreme variability between individual cascades requires multiple simulations at nominally identical conditio ns of temperature and energy in order to assure that the comparison is statistically valid. We describe such a comparison of copper and iron in this paper. Over 600 cascades have been investigated, with simulat ion energies in the range 60 eV to 10 keV and temperatures from 100 to 900 K. The evolution of the cascades is similar in both materials, wi th the development of a highly disordered core and the emission of foc usons and replacement collision sequences during the collisional phase of the cascade. The majority of vacancy-type defects are found in the cascade core when in-cascade recombination is complete, while the int erstitial-type defects tend to be distributed around the periphery of this region. The final defect structure has been characterized by the total surviving defect fraction, and the number and size of the point defect clusters produced. Since these parameters have significant impl ications for the nuclear industry in its assessment of radiation damag e, we show how they depend on cascade energy and temperature. To illus trate their importance, we provide an example of how the molecular dyn amics results can be used in a rate theory model of ferritic steel emb rittlement.