Ab initio calculation data of vacancy aggregation in solute clusters in reactor pressure vessel materials
收藏DataCite Commons2026-02-10 更新2026-05-05 收录
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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.
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创建时间：
2026-02-10
