The analysis of the stress corrosion effects for H atom in the symmetrical tilt Ni Sigma 5 (012) grain boundary structure

We employ a first-principles total energy method based on density functional theory as implemented in the Vienna ab-initio simulation package (VASP) for a detailed analysis of the symmetrical tilt Ni Sigma 5 (012) GB with H impurity atoms in the structure of Sigma 5 (012) GB. The effects of H segregation at the Ni Sigma 5 (012) GB are investigated in details. The main goal of this study is to perform the ab initio simulations for the Ni Sigma 5 (012) GB including the various impurity atoms at GB level as well as pure grain boundary models of Ni Sigma 5 (012) GB. The grains can either be pushed apart or pulled together depending on the size of the impurity and nature of the local relaxations. Fundamental understanding of stress-corrosion cracking in metals and alloys including various impurity atoms is important to develop a new-structural material. Our calculations are compatible with the other first principle calculations. (C) 2017 Elsevier Ltd. All rights reserved.