Generation probability of point defects considering microscopic elastic scattering cross-sections in rare-earth permanent magnets via first-principles calculations

In this study, the generation probability of point defects was obtained from the formation energy of the point defects based on first-principles calculations and the microscopic elastic scattering cross-sections. From the results, the generation probability of point defects of Nd2Fe14B and Sm2Co17 both rose sharply when the incident energy was around 10 eV. When the incident energy became higher than 10 eV, the point defect generation probabilities both became close to 1. However, since the incident energy at which the point defect generation probability exceeded 0 was higher for Co than Fe, Sm
2
Co
17
was found more stable than Nd
2
Fe
14
B under high energy.