AB INITIO DEFECT PROPERTIES FOR MODELING RADIATION-INDUCED SEGREGATION IN FE-NI-CR ALLOYS

Radiation-induced segregation (RIS) has been studied with experimental and theoretical methods for over 30 years and many models have been built in an attempt to understand the mechanisms involved. Input parameters for these models are often not available experimentally, limiting the model’s predictive capabilities. In an effort to obtain more accurate input parameters we have calculated formation and migration energies for both vacancies and interstitials using ab initio methods in face-centered cubic (fcc) Fe-Ni-Cr alloys, with an emphasis on Ni-based alloys with dilute concentrations of Cr and Fe. The data gives new insight into a number of properties including species dependence of migration barriers and binding energies for both vacancies and interstitials. We predict species dependent vacancy migration barriers for Cr (0.82 eV), Fe (0.95 eV), and Ni (1.08 eV) and interstitial migration barriers for Cr (0.08 eV), Fe (0.11 eV), and Ni (0.14 eV) in a Ni matrix. Significant binding between Cr and the <100> interstitial dumbbell was also observed. Further work will build on this data to create a rate theory models for RIS