Diffusion of tungsten in chromium: Experiments and atomistic modeling
The solute diffusion of tungsten at low concentrations in chromium has been investigated both by experiments and computational methods. From finite-source diffusion experiments measured with an Electron Probe Micro Analyzer at temperatures from 1526 to 1676 K, it was found that the diffusivity of tu...
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| Format: | Article |
| Language: | en_US |
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Elsevier
2016
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| Online Access: | http://hdl.handle.net/1721.1/105380 https://orcid.org/0000-0002-1133-8467 https://orcid.org/0000-0001-9856-2682 |
| _version_ | 1826189356695552000 |
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| author | Park, Mansoo Alexander, Kathleen C Schuh, Christopher A |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Park, Mansoo Alexander, Kathleen C Schuh, Christopher A |
| author_sort | Park, Mansoo |
| collection | MIT |
| description | The solute diffusion of tungsten at low concentrations in chromium has been investigated both by experiments and computational methods. From finite-source diffusion experiments measured with an Electron Probe Micro Analyzer at temperatures from 1526 to 1676 K, it was found that the diffusivity of tungsten in chromium follows the Arrhenius relationship D=D[subscript 0]exp(-Q[over]RT), where the activation energy was found to be Q = 386 ± 33 kJ/mol. Diffusion of tungsten in chromium was investigated computationally with both the activation–relaxation technique (ART) and molecular dynamics (MD) using a hybrid potential. From ART, the effective diffusion activation energy was determined to be Q = 315 ± 20 kJ/mol based on a multi-frequency model for a monovacancy mechanism. From MD, the square displacement of tungsten was analyzed at temperatures between 1200 and 1700 K, and the diffusion activation energy was determined to be Q = 310 ± 18 kJ/mol. In spite of possible complications arising due to experimental compositions away from the dilute limit, the agreement between experiments and simulations falls within the calculated uncertainties, supporting a monovacancy mechanism for diffusion of tungsten in chromium. |
| first_indexed | 2024-09-23T08:13:27Z |
| format | Article |
| id | mit-1721.1/105380 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T08:13:27Z |
| publishDate | 2016 |
| publisher | Elsevier |
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| spelling | mit-1721.1/1053802022-09-30T08:25:53Z Diffusion of tungsten in chromium: Experiments and atomistic modeling Park, Mansoo Alexander, Kathleen C Schuh, Christopher A Massachusetts Institute of Technology. Department of Materials Science and Engineering Schuh, Christopher A Park, Mansoo Alexander, Kathleen C Schuh, Christopher A The solute diffusion of tungsten at low concentrations in chromium has been investigated both by experiments and computational methods. From finite-source diffusion experiments measured with an Electron Probe Micro Analyzer at temperatures from 1526 to 1676 K, it was found that the diffusivity of tungsten in chromium follows the Arrhenius relationship D=D[subscript 0]exp(-Q[over]RT), where the activation energy was found to be Q = 386 ± 33 kJ/mol. Diffusion of tungsten in chromium was investigated computationally with both the activation–relaxation technique (ART) and molecular dynamics (MD) using a hybrid potential. From ART, the effective diffusion activation energy was determined to be Q = 315 ± 20 kJ/mol based on a multi-frequency model for a monovacancy mechanism. From MD, the square displacement of tungsten was analyzed at temperatures between 1200 and 1700 K, and the diffusion activation energy was determined to be Q = 310 ± 18 kJ/mol. In spite of possible complications arising due to experimental compositions away from the dilute limit, the agreement between experiments and simulations falls within the calculated uncertainties, supporting a monovacancy mechanism for diffusion of tungsten in chromium. United States. Defense Threat Reduction Agency (Grant No. HDTRA1-11-1-0062) United States. Army Research Office (Grant No. W911NF-09-1-0422) Kwanjeong Educational Foundation (Korea) United States. Dept. of Energy (DOE Computational Science Graduate Fellowship, Grant No. DE-FG02-97ER25308) Hertz Foundation 2016-11-21T17:12:52Z 2016-11-21T17:12:52Z 2014-05 2014-05 Article http://purl.org/eprint/type/JournalArticle 09258388 http://hdl.handle.net/1721.1/105380 Park, Mansoo, Kathleen C. Alexander, and Christopher A. Schuh. “Diffusion of Tungsten in Chromium: Experiments and Atomistic Modeling.” Journal of Alloys and Compounds 611 (October 2014): 433-439. https://orcid.org/0000-0002-1133-8467 https://orcid.org/0000-0001-9856-2682 en_US http://dx.doi.org/10.1016/j.jallcom.2014.05.085 Journal of Alloys and Compounds Creative Commons Attribution-NonCommercial-NoDerivs License http://creativecommons.org/licenses/by-nc-nd/4.0/ application/pdf Elsevier Prof. Schuh via Angie Locknar |
| spellingShingle | Park, Mansoo Alexander, Kathleen C Schuh, Christopher A Diffusion of tungsten in chromium: Experiments and atomistic modeling |
| title | Diffusion of tungsten in chromium: Experiments and atomistic modeling |
| title_full | Diffusion of tungsten in chromium: Experiments and atomistic modeling |
| title_fullStr | Diffusion of tungsten in chromium: Experiments and atomistic modeling |
| title_full_unstemmed | Diffusion of tungsten in chromium: Experiments and atomistic modeling |
| title_short | Diffusion of tungsten in chromium: Experiments and atomistic modeling |
| title_sort | diffusion of tungsten in chromium experiments and atomistic modeling |
| url | http://hdl.handle.net/1721.1/105380 https://orcid.org/0000-0002-1133-8467 https://orcid.org/0000-0001-9856-2682 |
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