Molecular dynamics simulations of concentration-dependent defect production in Fe-Cr and Fe-Cu alloys

Abstract

Molecular dynamics simulations are conducted to study the effects of alloying elements on the primary damage behaviors in three Fe-based ferritic alloy systems: (1) a Fe-Cr system in which the heat of mixing changes its sign with the Cr concentration; (2) a Fe-Cu system that has a positive heat of mixing; and (3) an ideal but artificial Fe-Cr system that has a zero heat of mixing, which is used as a reference system to investigate solute interstitial formation based on probability. It is found that in these alloys, the solute type and concentration do not have a significant effect on the total number of surviving Frenkel pairs. However, the fraction of solute interstitials has distinct behaviors. In Fe-Cr, the Cr interstitial fraction is much higher than the Cr solute concentration and the Cr interstitial production efficiency decreases with the increasing Cr concentration. By contrast, in Fe-Cu, Cu interstitials are barely produced. In the ideal alloy, the solute interstitial fraction is close to the solute concentration. The defect formation energies in both dilute and concentrated alloys, interstitial binding energies, liquid diffusivities of Fe and solute atoms, and heat of mixing have been calculated for both Fe-Cr and Fe-Cu alloys. Among them, we find that the relative thermodynamic stability between Fe self-interstitials and solute interstitials plays the most important role in the solute interstitial production behaviors. The decrease of Cr interstitial production efficiency with increasing Cr concentration can be explained by the probability distribution functions of solute interstitial formation energy in concentrated alloys.