{"title":"促进氧在钇稳定氧化锆中扩散的极端温度梯度:分子动力学研究","authors":"Jian Guo, Yan Yin, Min Yi","doi":"10.1111/jace.19996","DOIUrl":null,"url":null,"abstract":"<p>The oxidation resistance of yttria-stabilized zirconia (YSZ) thermal barrier coatings and conductivity of YSZ solid oxide fuel cells are closely related to the diffusion of oxygen ions (<span></span><math>\n <semantics>\n <msup>\n <mi>O</mi>\n <mrow>\n <mn>2</mn>\n <mo>−</mo>\n </mrow>\n </msup>\n <annotation>$\\text{O}^{2-}$</annotation>\n </semantics></math>) in YSZ, but the <span></span><math>\n <semantics>\n <msup>\n <mi>O</mi>\n <mrow>\n <mn>2</mn>\n <mo>−</mo>\n </mrow>\n </msup>\n <annotation>$\\text{O}^{2-}$</annotation>\n </semantics></math> diffusion behavior in small-sized YSZ samples under non-isothermal condition where the temperature gradient (<span></span><math>\n <semantics>\n <mrow>\n <mo>∇</mo>\n <mi>T</mi>\n </mrow>\n <annotation>$\\nabla T$</annotation>\n </semantics></math>) could be significant remaining elusive. Herein, we disclose the previously unrevealed effect of extreme <span></span><math>\n <semantics>\n <mrow>\n <mo>∇</mo>\n <mi>T</mi>\n </mrow>\n <annotation>$\\nabla T$</annotation>\n </semantics></math> on the self-diffusion behavior of <span></span><math>\n <semantics>\n <msup>\n <mi>O</mi>\n <mrow>\n <mn>2</mn>\n <mo>−</mo>\n </mrow>\n </msup>\n <annotation>$\\text{O}^{2-}$</annotation>\n </semantics></math> in both pristine and strained YSZ. It is found that the <span></span><math>\n <semantics>\n <msup>\n <mi>O</mi>\n <mrow>\n <mn>2</mn>\n <mo>−</mo>\n </mrow>\n </msup>\n <annotation>$\\text{O}^{2-}$</annotation>\n </semantics></math> self-diffusion coefficient (<span></span><math>\n <semantics>\n <mi>D</mi>\n <annotation>$D$</annotation>\n </semantics></math>) experiences a nearly one-fold increase under an extreme <span></span><math>\n <semantics>\n <mrow>\n <mo>∇</mo>\n <mi>T</mi>\n </mrow>\n <annotation>$\\nabla T$</annotation>\n </semantics></math> around 60 K/Å. The diffusion direction tends to be toward regions of high temperature. Uniaxial stress is revealed to reduce <span></span><math>\n <semantics>\n <mi>D</mi>\n <annotation>$D$</annotation>\n </semantics></math> due to the increased activation energy of ions, whereas <span></span><math>\n <semantics>\n <mrow>\n <mo>∇</mo>\n <mi>T</mi>\n </mrow>\n <annotation>$\\nabla T$</annotation>\n </semantics></math> promotes the <span></span><math>\n <semantics>\n <msup>\n <mi>O</mi>\n <mrow>\n <mn>2</mn>\n <mo>−</mo>\n </mrow>\n </msup>\n <annotation>${\\text{O}}^{2-}$</annotation>\n </semantics></math> self-diffusion in the stressed system. These results underscore the role of <span></span><math>\n <semantics>\n <mrow>\n <mo>∇</mo>\n <mi>T</mi>\n </mrow>\n <annotation>$\\nabla T$</annotation>\n </semantics></math> in influencing the self-diffusion behavior of YSZ, providing a theoretical guideline for examining ceramics serving in extreme environments.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":null,"pages":null},"PeriodicalIF":3.5000,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Extreme temperature gradient promoting oxygen diffusion in yttria-stabilized zirconia: A molecular dynamics study\",\"authors\":\"Jian Guo, Yan Yin, Min Yi\",\"doi\":\"10.1111/jace.19996\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The oxidation resistance of yttria-stabilized zirconia (YSZ) thermal barrier coatings and conductivity of YSZ solid oxide fuel cells are closely related to the diffusion of oxygen ions (<span></span><math>\\n <semantics>\\n <msup>\\n <mi>O</mi>\\n <mrow>\\n <mn>2</mn>\\n <mo>−</mo>\\n </mrow>\\n </msup>\\n <annotation>$\\\\text{O}^{2-}$</annotation>\\n </semantics></math>) in YSZ, but the <span></span><math>\\n <semantics>\\n <msup>\\n <mi>O</mi>\\n <mrow>\\n <mn>2</mn>\\n <mo>−</mo>\\n </mrow>\\n </msup>\\n <annotation>$\\\\text{O}^{2-}$</annotation>\\n </semantics></math> diffusion behavior in small-sized YSZ samples under non-isothermal condition where the temperature gradient (<span></span><math>\\n <semantics>\\n <mrow>\\n <mo>∇</mo>\\n <mi>T</mi>\\n </mrow>\\n <annotation>$\\\\nabla T$</annotation>\\n </semantics></math>) could be significant remaining elusive. Herein, we disclose the previously unrevealed effect of extreme <span></span><math>\\n <semantics>\\n <mrow>\\n <mo>∇</mo>\\n <mi>T</mi>\\n </mrow>\\n <annotation>$\\\\nabla T$</annotation>\\n </semantics></math> on the self-diffusion behavior of <span></span><math>\\n <semantics>\\n <msup>\\n <mi>O</mi>\\n <mrow>\\n <mn>2</mn>\\n <mo>−</mo>\\n </mrow>\\n </msup>\\n <annotation>$\\\\text{O}^{2-}$</annotation>\\n </semantics></math> in both pristine and strained YSZ. It is found that the <span></span><math>\\n <semantics>\\n <msup>\\n <mi>O</mi>\\n <mrow>\\n <mn>2</mn>\\n <mo>−</mo>\\n </mrow>\\n </msup>\\n <annotation>$\\\\text{O}^{2-}$</annotation>\\n </semantics></math> self-diffusion coefficient (<span></span><math>\\n <semantics>\\n <mi>D</mi>\\n <annotation>$D$</annotation>\\n </semantics></math>) experiences a nearly one-fold increase under an extreme <span></span><math>\\n <semantics>\\n <mrow>\\n <mo>∇</mo>\\n <mi>T</mi>\\n </mrow>\\n <annotation>$\\\\nabla T$</annotation>\\n </semantics></math> around 60 K/Å. The diffusion direction tends to be toward regions of high temperature. Uniaxial stress is revealed to reduce <span></span><math>\\n <semantics>\\n <mi>D</mi>\\n <annotation>$D$</annotation>\\n </semantics></math> due to the increased activation energy of ions, whereas <span></span><math>\\n <semantics>\\n <mrow>\\n <mo>∇</mo>\\n <mi>T</mi>\\n </mrow>\\n <annotation>$\\\\nabla T$</annotation>\\n </semantics></math> promotes the <span></span><math>\\n <semantics>\\n <msup>\\n <mi>O</mi>\\n <mrow>\\n <mn>2</mn>\\n <mo>−</mo>\\n </mrow>\\n </msup>\\n <annotation>${\\\\text{O}}^{2-}$</annotation>\\n </semantics></math> self-diffusion in the stressed system. These results underscore the role of <span></span><math>\\n <semantics>\\n <mrow>\\n <mo>∇</mo>\\n <mi>T</mi>\\n </mrow>\\n <annotation>$\\\\nabla T$</annotation>\\n </semantics></math> in influencing the self-diffusion behavior of YSZ, providing a theoretical guideline for examining ceramics serving in extreme environments.</p>\",\"PeriodicalId\":200,\"journal\":{\"name\":\"Journal of the American Ceramic Society\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.5000,\"publicationDate\":\"2024-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the American Ceramic Society\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1111/jace.19996\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MATERIALS SCIENCE, CERAMICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the American Ceramic Society","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1111/jace.19996","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, CERAMICS","Score":null,"Total":0}
Extreme temperature gradient promoting oxygen diffusion in yttria-stabilized zirconia: A molecular dynamics study
The oxidation resistance of yttria-stabilized zirconia (YSZ) thermal barrier coatings and conductivity of YSZ solid oxide fuel cells are closely related to the diffusion of oxygen ions () in YSZ, but the diffusion behavior in small-sized YSZ samples under non-isothermal condition where the temperature gradient () could be significant remaining elusive. Herein, we disclose the previously unrevealed effect of extreme on the self-diffusion behavior of in both pristine and strained YSZ. It is found that the self-diffusion coefficient () experiences a nearly one-fold increase under an extreme around 60 K/Å. The diffusion direction tends to be toward regions of high temperature. Uniaxial stress is revealed to reduce due to the increased activation energy of ions, whereas promotes the self-diffusion in the stressed system. These results underscore the role of in influencing the self-diffusion behavior of YSZ, providing a theoretical guideline for examining ceramics serving in extreme environments.
期刊介绍:
The Journal of the American Ceramic Society contains records of original research that provide insight into or describe the science of ceramic and glass materials and composites based on ceramics and glasses. These papers include reports on discovery, characterization, and analysis of new inorganic, non-metallic materials; synthesis methods; phase relationships; processing approaches; microstructure-property relationships; and functionalities. Of great interest are works that support understanding founded on fundamental principles using experimental, theoretical, or computational methods or combinations of those approaches. All the published papers must be of enduring value and relevant to the science of ceramics and glasses or composites based on those materials.
Papers on fundamental ceramic and glass science are welcome including those in the following areas:
Enabling materials for grand challenges[...]
Materials design, selection, synthesis and processing methods[...]
Characterization of compositions, structures, defects, and properties along with new methods [...]
Mechanisms, Theory, Modeling, and Simulation[...]
JACerS accepts submissions of full-length Articles reporting original research, in-depth Feature Articles, Reviews of the state-of-the-art with compelling analysis, and Rapid Communications which are short papers with sufficient novelty or impact to justify swift publication.