For an elaborate control of microstructures and materials properties, it is desired to understand the materials behavior from more fundamental level, e.g. the atomic level. Atomistic simulations (Molecular dynamics or Monte Carlo) can be a useful tool to analyze and predict phase transformations, defects, structural evolutions and mechanical behaviors of hard materials. The atomistic approaches use results of first-principles or Calphad thermodynamic calculations as well as experimental information for determination of interatomic potential parameters. Most of the properties covered by the atomistic approaches are those that cannot be investigated using the first-principles or Calphad thermodynamic calculations. In this sense, the atomistic approaches can be regarded as to link the first-principles and Calphad thermodynamic calculation techniques in a multi-scale framework.

Void swelling is one of the typical degradation phenomena in irradiated steels. It is known that the length of transient regime (void formation stage) gives a decisive effect on the overall rate of swelling in ferritic (bcc) steels. However, because of the highly limited experimental environment (neutron irradiation), the effect of alloying elements on the rate of void formation or agglomeration is not clearly known. In the present work, the effect of Cr, the typical alloying element in ferritic nuclear steels, was investigated by using atomistic approaches (molecular dynamics and Monte Carlo simulation) based on a recently developed semi-empirical interatomic potential (the second nearest-neighbor modified embedded atom method potential) for the Fe-Cr binary alloy system. It was found that the Cr atoms segregate and even form clusters on the void surfaces, and give a significant effect on the rate of void formation or agglomeration. Details of simulation methods and results will be presented as well as the reliability of the interatomic potential used.

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