Corrigendum to “Density functional theory calculations of self- and Xe diffusion in U3Si2” [J. Nucl. Mater. 515 (2019) 312–325]

First-principles study of point defects in U3Si2: effects on the mechanical and electronic properties

“…However, these details were not provided in ref. 25. Besides, it is not clear if any corrections such as the HSE hybrid functional 64 were applied in their work, while under Si-rich condition the Si chemical potential of À6.19 eV is similar to the value of À6.28 eV obtained by the HSE hybrid functional.…”

“…In this study and ref. 25, the MAGMOM parameter was set to be 6 and 1, respectively. Table 4 compares the optimized magnetic moment, lattice parameters and total energies for ideal and defective U 3 Si 2 obtained by different MAGMOM values.…”

“…V X (X = Si, U1 or U2): X vacancy; X Y (X = Si or U, Y = U1, U2 or Si): X occupying the Y lattice site; X intN (X = Si or U, N = 1, 2, 3, 4): X interstitial occupying the int1 (0.0, 0.0, 0.5), int2 (0.5, 0.75, 0.75), int3 (0.319, 0.181, 0.0) and int4 (0.611, 0.111, 0.5), respectively. The values in parentheses were obtained using a 2 Â 2 Â 3 supercell 1.06 1.95 1.65 25 1.69 25 V U2…”

“…2.18 3.07 2.96 25 3.00 25 V Si 2.72 (2.71) 1.38 (1.37) 1.84 25 1.77 25 Antisite Si U1 À0.14 2.09 Si U2 0.77 3.00 U Si 2.64 0.41 1.11 25 1.00 25 Si interstitial Si int1 0.29 1.63 0.50 25 0.57 25 respectively. The fact that the initial MAGMOM results in energy differences in U 3 Si 2 can be ascribed to the employed DFT+U method in both works.…”

“…19 Moreover, Anderson et al investigated the thermal diffusion (no effects of irradiation) of the U, Si and Xe atoms by vacancy and interstitial mechanisms and proposed that both U and Si selfdiffusion and Xe diffusion are anisotropic owing to the tetragonal crystal structure of U 3 Si 2 . 25 Generally, the exposure of nuclear fuels to a complex and extreme environment results in microstructural changes due to the formation of radiation-induced defects, which ultimately alter the thermophysical properties of the fuels and influence their performance. For instance, Galashev et al studied the structural and elastic properties of UO 2Àx and found that it becomes mechanically unstable during the removal of oxygen.…”