Formation of Y[subscript 2]O[subscript 3] nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study
Kinetic Monte Carlo simulations, based on parameters obtained with density-functional theory in the local-density approximation and experimental data, are used to study bulk precipitation of Y[subscript 2]O[subscript 3] in α iron. The simulation involves realistic diffusion mechanisms, with a rapid...
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| Format: | Article |
| Language: | en_US |
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American Physical Society
2010
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| Online Access: | http://hdl.handle.net/1721.1/52625 |
| _version_ | 1826202897596022784 |
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| author | Hin, Celine Nathalie Neaton, J. B. Wirth, B. D. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Hin, Celine Nathalie Neaton, J. B. Wirth, B. D. |
| author_sort | Hin, Celine Nathalie |
| collection | MIT |
| description | Kinetic Monte Carlo simulations, based on parameters obtained with density-functional theory in the local-density approximation and experimental data, are used to study bulk precipitation of Y[subscript 2]O[subscript 3] in α iron. The simulation involves realistic diffusion mechanisms, with a rapid diffusion of O atoms by interstitial jumps and a slower diffusion of Fe and Y atoms by vacancy jumps, and a point defect source which drives the vacancy concentration toward its equilibrium value, during isothermal and anisothermal heat treatments. Depending on alloy and thermal history conditions, the Monte Carlo simulations predict different kinetic behavior, including transient precipitation of metastable iron oxides followed by precipitation of Y[subscript 2]O[subscript 3] nanoclusters. |
| first_indexed | 2024-09-23T12:23:43Z |
| format | Article |
| id | mit-1721.1/52625 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T12:23:43Z |
| publishDate | 2010 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/526252022-10-01T09:06:30Z Formation of Y[subscript 2]O[subscript 3] nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study Hin, Celine Nathalie Neaton, J. B. Wirth, B. D. Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Department of Mechanical Engineering Hin, Celine Nathalie Hin, Celine Nathalie Kinetic Monte Carlo simulations, based on parameters obtained with density-functional theory in the local-density approximation and experimental data, are used to study bulk precipitation of Y[subscript 2]O[subscript 3] in α iron. The simulation involves realistic diffusion mechanisms, with a rapid diffusion of O atoms by interstitial jumps and a slower diffusion of Fe and Y atoms by vacancy jumps, and a point defect source which drives the vacancy concentration toward its equilibrium value, during isothermal and anisothermal heat treatments. Depending on alloy and thermal history conditions, the Monte Carlo simulations predict different kinetic behavior, including transient precipitation of metastable iron oxides followed by precipitation of Y[subscript 2]O[subscript 3] nanoclusters. United States Department of Energy, Office of Fusion Energy Sciences (Grant No. DE-FG02-04GR54750) National Science Foundation (Contract No. NSF DMR 0548259) 2010-03-16T18:55:59Z 2010-03-16T18:55:59Z 2009-10 2009-09 Article http://purl.org/eprint/type/JournalArticle 1550-235X 1098-0121 http://hdl.handle.net/1721.1/52625 Hin, C., B. D. Wirth, and J. B. Neaton. “Formation of Y2 O3 nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study.” Physical Review B 80.13 (2009): 134118. © 2009 The American Physical Society en_US http://dx.doi.org/10.1103/PhysRevB.80.134118 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Hin, Celine Nathalie Neaton, J. B. Wirth, B. D. Formation of Y[subscript 2]O[subscript 3] nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study |
| title | Formation of Y[subscript 2]O[subscript 3] nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study |
| title_full | Formation of Y[subscript 2]O[subscript 3] nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study |
| title_fullStr | Formation of Y[subscript 2]O[subscript 3] nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study |
| title_full_unstemmed | Formation of Y[subscript 2]O[subscript 3] nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study |
| title_short | Formation of Y[subscript 2]O[subscript 3] nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study |
| title_sort | formation of y subscript 2 o subscript 3 nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment a kinetic monte carlo study |
| url | http://hdl.handle.net/1721.1/52625 |
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