2026-10-14T14:42:14Z https://www.scidb.cn/oai

10.57760/sciencedb.j00186.00982 2026-02-10T09:27:26Z

2026-02-10 Ab initio calculation data of vacancy aggregation in solute clusters in reactor pressure vessel materials doi:10.57760/sciencedb.j00186.00982 en VASP calculations were performed on a plane-wave basis, employing pseudopotentials developed within the projector augmented wave (PAW) method, and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional of the spin-polarized generalized gradient approximation (GGA) was applied. The pseudopotentials were obtained from the VASP Library version 5.3.2. Brillouin zone sampling was performed using the Monkhorst-Pack scheme. Ab initio calculations; irradiation embrittlemen; solute clusters; radiation defects; reactor pressure vessel 余昭阳 乔世桦 陈良 沈耀 孔令体 李正操 PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset http://www.doi.org/10.1007/s41365-026-01958-7 Science Data Bank