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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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Main Authors: Tran, Dinh Cuong, Anh D. Phan
Format: Bài trích
Language:English
Published: Royal Society of Chemistry 2022
Subjects:
Non-Arrhenius
Physical Chemistry
Online Access: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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spelling 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
institution 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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score 8.891145

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