Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/9246
Title: The analysis of the stress corrosion effects for H atom in the symmetrical tilt Ni ? 5 (012) grain boundary structure
Authors: Kart, Hasan Hüseyin
Özdemir Kart, Sevgi
Cagin, T.
Keywords: Density functional theory
Nickel
Stress corrosion cracking and grain boundary structure
Publisher: Elsevier Ltd
Abstract: 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 ? 5 (012) GB with H impurity atoms in the structure of ? 5 (012) GB. The effects of H segregation at the Ni ? 5 (012) GB are investigated in details. The main goal of this study is to perform the ab initio simulations for the Ni ? 5 (012) GB including the various impurity atoms at GB level as well as pure grain boundary models of Ni ? 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. © 2017 Elsevier Ltd. All rights reserved.
URI: https://hdl.handle.net/11499/9246
https://doi.org/10.1016/j.matpr.2017.07.031
ISSN: 2214-7853
Appears in Collections:Fen-Edebiyat Fakültesi Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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