Oxygen self-diffusion mechanisms in monoclinic
In this work, we quantify oxygen self-diffusion in monoclinic-phase zirconium oxide as a function of temperature and oxygen partial pressure. A migration barrier of each type of oxygen defect was obtained by first-principles calculations. Random walk theory was used to quantify the diffusivities of...
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| Format: | Article |
| Language: | English |
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American Physical Society
2018
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| Online Access: | http://hdl.handle.net/1721.1/114449 https://orcid.org/0000-0003-1855-0708 https://orcid.org/0000-0001-8966-4169 https://orcid.org/0000-0002-2688-5666 |
| _version_ | 1826198400229441536 |
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| author | Yang, Jing Youssef, Mostafa Youssef Mahmoud Yildiz, Bilge |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Yang, Jing Youssef, Mostafa Youssef Mahmoud Yildiz, Bilge |
| author_sort | Yang, Jing |
| collection | MIT |
| description | In this work, we quantify oxygen self-diffusion in monoclinic-phase zirconium oxide as a function of temperature and oxygen partial pressure. A migration barrier of each type of oxygen defect was obtained by first-principles calculations. Random walk theory was used to quantify the diffusivities of oxygen interstitials by using the calculated migration barriers. Kinetic Monte Carlo simulations were used to calculate diffusivities of oxygen vacancies by distinguishing the threefold- and fourfold-coordinated lattice oxygen. By combining the equilibrium defect concentrations obtained in our previous work together with the herein calculated diffusivity of each defect species, we present the resulting oxygen self-diffusion coefficients and the corresponding atomistically resolved transport mechanisms. The predicted effective migration barriers and diffusion prefactors are in reasonable agreement with the experimentally reported values. This work provides insights into oxygen diffusion engineering in ZrO₂-related devices and parametrization for continuum transport modeling. |
| first_indexed | 2024-09-23T11:04:17Z |
| format | Article |
| id | mit-1721.1/114449 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T11:04:17Z |
| publishDate | 2018 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/1144492022-09-27T16:57:20Z Oxygen self-diffusion mechanisms in monoclinic Yang, Jing Youssef, Mostafa Youssef Mahmoud Yildiz, Bilge Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Laboratory for Nuclear Science Yang, Jing Youssef, Mostafa Youssef Mahmoud Yildiz, Bilge In this work, we quantify oxygen self-diffusion in monoclinic-phase zirconium oxide as a function of temperature and oxygen partial pressure. A migration barrier of each type of oxygen defect was obtained by first-principles calculations. Random walk theory was used to quantify the diffusivities of oxygen interstitials by using the calculated migration barriers. Kinetic Monte Carlo simulations were used to calculate diffusivities of oxygen vacancies by distinguishing the threefold- and fourfold-coordinated lattice oxygen. By combining the equilibrium defect concentrations obtained in our previous work together with the herein calculated diffusivity of each defect species, we present the resulting oxygen self-diffusion coefficients and the corresponding atomistically resolved transport mechanisms. The predicted effective migration barriers and diffusion prefactors are in reasonable agreement with the experimentally reported values. This work provides insights into oxygen diffusion engineering in ZrO₂-related devices and parametrization for continuum transport modeling. 2018-03-29T17:45:43Z 2018-03-29T17:45:43Z 2018-01 2017-08 2018-02-07T20:54:46Z Article http://purl.org/eprint/type/JournalArticle 2469-9950 2469-9969 http://hdl.handle.net/1721.1/114449 Yang, Jing et al. "Oxygen self-diffusion mechanisms in monoclinic." Physical Review B 97, 2 (January 2018): 024114 © 2018 American Physical Society https://orcid.org/0000-0003-1855-0708 https://orcid.org/0000-0001-8966-4169 https://orcid.org/0000-0002-2688-5666 en http://dx.doi.org/10.1103/PhysRevB.97.024114 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. American Physical Society application/pdf American Physical Society American Physical Society |
| spellingShingle | Yang, Jing Youssef, Mostafa Youssef Mahmoud Yildiz, Bilge Oxygen self-diffusion mechanisms in monoclinic |
| title | Oxygen self-diffusion mechanisms in monoclinic |
| title_full | Oxygen self-diffusion mechanisms in monoclinic |
| title_fullStr | Oxygen self-diffusion mechanisms in monoclinic |
| title_full_unstemmed | Oxygen self-diffusion mechanisms in monoclinic |
| title_short | Oxygen self-diffusion mechanisms in monoclinic |
| title_sort | oxygen self diffusion mechanisms in monoclinic |
| url | http://hdl.handle.net/1721.1/114449 https://orcid.org/0000-0003-1855-0708 https://orcid.org/0000-0001-8966-4169 https://orcid.org/0000-0002-2688-5666 |
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