Ab initio calculation data of vacancy aggregation in solute clusters in reactor pressure vessel materials

ScienceDB 2026 Dataset Open access

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Authors: 余昭阳, 乔世桦, 陈良, 沈耀, Lingti Kong, 李正操
DOI: 10.57760/sciencedb.j00186.00982
Cited by: 0

Abstract

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.

Fields of Study & Subjects

Fusion materials and technologies Nuclear Materials and Properties Hydrogen embrittlement and corrosion behaviors in metals

Publication details

Journal / source
ScienceDB
Publication date
22 January 2026
Language
EN
Document type
Dataset