The influence of Cr on He trapping behavior and the coupling effect of Cr/He on the mechanical behavior of the C14-Laves Fe2W phase: First–principle and quasi-harmonic approximation studies

The influence of chromium (Cr) on the thermal properties of C14–Laves Fe2W phase were studied in detail based on the quasi–harmonic approximation. The effect of Cr on the helium (He) trapping behavior of the C14–Laves Fe2W phase was also investigated based on the defect formation energy with density functional theory (DFT). The results indicated that Cr could not only decrease the values of the Gibbs energy and bulk modulus of the C14–Laves Fe2W...