Impact of the clusterization on the solubility of oxygen and vacancy concentration in nickel: A multi-scale approach
| Autor: | David J. Young, Aurélien Prillieux, Daniel Monceau, Matthieu David, Damien Connétable |
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| Přispěvatelé: | Centre interuniversitaire de recherche et d'ingenierie des matériaux (CIRIMAT), Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC), School of Materials Science and Engineering, University of New South Wales [Sydney] (UNSW), Centre National de la Recherche Scientifique - CNRS (FRANCE), Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE), University of New South Wales - UNSW (AUSTRALIA), Université Toulouse III - Paul Sabatier - UT3 (FRANCE), Institut National Polytechnique de Toulouse - INPT (FRANCE) |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Matériaux
Inorganic chemistry chemistry.chemical_element Thermodynamics 02 engineering and technology Science des matériaux 01 natural sciences Oxygen DFT [SPI.MAT]Engineering Sciences [physics]/Materials Metal Clusters Nickel Vacancy defect 0103 physical sciences Thermal Materials Chemistry [SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering Solubility Génie des procédés 010306 general physics Chemistry Mechanical Engineering Metals and Alloys [CHIM.MATE]Chemical Sciences/Material chemistry Orders of magnitude (numbers) 021001 nanoscience & nanotechnology Thermodynamic model Mechanics of Materials visual_art visual_art.visual_art_medium Melting point [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] 0210 nano-technology |
| Zdroj: | Journal of Alloys and Compounds Journal of Alloys and Compounds, Elsevier, 2017, 708, pp.1063-1072. ⟨10.1016/j.jallcom.2017.03.018⟩ |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2017.03.018⟩ |
| Popis: | International audience; Combining thermodynamic concepts with first-principles calculations, we study the solubility of oxygen atoms (O) in nickel. In our approach, we include the possible formation of oxygen clusters (On) and vacancies-oxygens clusters (VOn and V2On). We show that the vacancy-oxygens interactions are strong (approximately 1 eV) and would induce a large concentration of clusters in fcc-Ni. The use of a thermodynamic model, within a grand canonical approach, allows calculation of the vacancy concentration, including these VOn clusters, as a function of O concentration, for different temperatures. We find that at low temperatures (below 600 K), a small content of oxygen (in appm) strongly modifies the vacancy concentration, increasing the total vacancy concentration in the metal by many orders of magnitude more than the thermal vacancy concentration. The vacancy concentration is thus directly controlled by the oxygen content in the metal. At high temperatures, the effect is reduced, becoming negligible near the melting point. These results show the strong impact of interstitial atoms on the vacancy concentration. The influence of the vacancy formation energy is also discussed. |
| Databáze: | OpenAIRE |
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