Theoretical insights into non-Arrhenius behaviors of thermal vacancies in anharmonic crystals
Vacancies are prevalent point defects in crystals, but their thermal responses are elusive. Herein, we formulate a simple theoretical model to shed light on the vacancy evolution during heating. Vibrational excitations are thoroughly investigated via moment recurrence techniques in quantum statistic...
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Royal Society of Chemistry
2022
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| Truy cập trực tuyến: | https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP00116K https://dlib.phenikaa-uni.edu.vn/handle/PNK/5893 https://doi.org/10.1039/D2CP00116K |
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oai:localhost:PNK-58932022-08-17T05:54:55Z Theoretical insights into non-Arrhenius behaviors of thermal vacancies in anharmonic crystals Tran, Dinh Cuong Anh D. Phan Non-Arrhenius Physical Chemistry Vacancies are prevalent point defects in crystals, but their thermal responses are elusive. Herein, we formulate a simple theoretical model to shed light on the vacancy evolution during heating. Vibrational excitations are thoroughly investigated via moment recurrence techniques in quantum statistical mechanics. On that basis, we carry out numerical analyses for Ag, Cu, and Ni with the Sutton–Chen many-body potential. Our results reveal that the well-known Arrhenius law is insufficient to describe the proliferation of vacancies. Specifically, anharmonic effects lead to a strong nonlinearity in the Gibbs energy of vacancy formation. Our physical picture is well supported by previous simulations and experiments. 2022-07-13T01:59:50Z 2022-07-13T01:59:50Z 2022 Bài trích https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP00116K https://dlib.phenikaa-uni.edu.vn/handle/PNK/5893 https://doi.org/10.1039/D2CP00116K en Royal Society of Chemistry |
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Digital Phenikaa |
| collection |
Digital Phenikaa |
| language |
English |
| topic |
Non-Arrhenius Physical Chemistry |
| spellingShingle |
Non-Arrhenius Physical Chemistry Tran, Dinh Cuong Anh D. Phan Theoretical insights into non-Arrhenius behaviors of thermal vacancies in anharmonic crystals |
| description |
Vacancies are prevalent point defects in crystals, but their thermal responses are elusive. Herein, we formulate a simple theoretical model to shed light on the vacancy evolution during heating. Vibrational excitations are thoroughly investigated via moment recurrence techniques in quantum statistical mechanics. On that basis, we carry out numerical analyses for Ag, Cu, and Ni with the Sutton–Chen many-body potential. Our results reveal that the well-known Arrhenius law is insufficient to describe the proliferation of vacancies. Specifically, anharmonic effects lead to a strong nonlinearity in the Gibbs energy of vacancy formation. Our physical picture is well supported by previous simulations and experiments. |
| format |
Bài trích |
| author |
Tran, Dinh Cuong Anh D. Phan |
| author_facet |
Tran, Dinh Cuong Anh D. Phan |
| author_sort |
Tran, Dinh Cuong |
| title |
Theoretical insights into non-Arrhenius behaviors of thermal vacancies in anharmonic crystals |
| title_short |
Theoretical insights into non-Arrhenius behaviors of thermal vacancies in anharmonic crystals |
| title_full |
Theoretical insights into non-Arrhenius behaviors of thermal vacancies in anharmonic crystals |
| title_fullStr |
Theoretical insights into non-Arrhenius behaviors of thermal vacancies in anharmonic crystals |
| title_full_unstemmed |
Theoretical insights into non-Arrhenius behaviors of thermal vacancies in anharmonic crystals |
| title_sort |
theoretical insights into non-arrhenius behaviors of thermal vacancies in anharmonic crystals |
| publisher |
Royal Society of Chemistry |
| publishDate |
2022 |
| url |
https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP00116K https://dlib.phenikaa-uni.edu.vn/handle/PNK/5893 https://doi.org/10.1039/D2CP00116K |
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1751856286566187008 |
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8.887836 |