1 Ocak 2017 Dergi makalesi Açık Erişim

Kart, H. H.; Kart, S. Ozdemir; Cagin, T.

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        "affiliation": "Pamukkale Univ, Dept Phys, Kinikli Campus, TR-20020 Denizli, Turkey", 
        "name": "Kart, H. H."
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      {
        "affiliation": "Pamukkale Univ, Dept Phys, Kinikli Campus, TR-20020 Denizli, Turkey", 
        "name": "Kart, S. Ozdemir"
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      {
        "affiliation": "Texas A&M Univ, Mat Sci & Engn, College Stn, TX 77845 USA", 
        "name": "Cagin, T."
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    "description": "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.", 
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      "issue": "7", 
      "pages": "7011-7017", 
      "title": "MATERIALS TODAY-PROCEEDINGS", 
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    "title": "The analysis of the stress corrosion effects for H atom in the symmetrical tilt Ni Sigma 5 (012) grain boundary structure"
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