{"title":"在实验相关长度尺度上对化学计量粒子的溶解行为进行多相场建模","authors":"","doi":"10.1016/j.commatsci.2024.113288","DOIUrl":null,"url":null,"abstract":"<div><p>The dissolution of stoichiometric particles within a melt plays a crucial role in various material processes. This study presents a comprehensive phase-field model to analyze the dissolution behavior of these stoichiometric particles under experimental conditions. Our approach addresses the classical phase-field challenges related to modeling stoichiometric compounds and scaling to experimentally relevant lengths in a multi-phase, multi-component context. To overcome the difficulties posed by stoichiometric compounds, we rederive the classical phase-field evolution equations for a multi-phase system, adopting a composition-independent free energy expression for the stoichiometric compound. Additionally, we extend Feyen’s high driving force model [Feyen and Moelans, <em>Acta Materialia</em>, 256 (2023)] to multi-component systems, allowing us to perform quantitative simulations for technologically relevant material systems at experimental length scales within a reasonable computing time. The model’s precision in capturing diffusion-controlled transformations, including dissolution, growth, and the Gibbs–Thomson effect, is validated against analytical solutions for a hypothetical system. The quantitative nature of the model is validated by applying it to the dissolution of Al<sub>2</sub>O<sub>3</sub> particles in CaO–Al<sub>2</sub>O<sub>3</sub>–SiO<sub>2</sub> slags. We break new ground by conducting three-dimensional simulations for a system size of <span><math><mrow><mn>875</mn><mspace></mspace><mi>μ</mi><mi>m</mi><mo>×</mo><mn>875</mn><mspace></mspace><mi>μ</mi><mi>m</mi><mo>×</mo><mn>875</mn><mspace></mspace><mi>μ</mi><mi>m</mi></mrow></math></span>, directly comparable to confocal scanning laser microscopy experiments, where previous models were limited to two-dimensional simulations and a system size of <span><math><mrow><mn>2</mn><mspace></mspace><mi>μ</mi><mi>m</mi><mo>×</mo><mn>2</mn><mspace></mspace><mi>μ</mi><mi>m</mi></mrow></math></span>. This validation underscores the model’s proficiency to quantitatively describe the diffusion-controlled dissolution of Al<sub>2</sub>O<sub>3</sub> at the experimentally relevant length scales.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Multi-phase-field modeling of the dissolution behavior of stoichiometric particles on experimentally relevant length scales\",\"authors\":\"\",\"doi\":\"10.1016/j.commatsci.2024.113288\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The dissolution of stoichiometric particles within a melt plays a crucial role in various material processes. This study presents a comprehensive phase-field model to analyze the dissolution behavior of these stoichiometric particles under experimental conditions. Our approach addresses the classical phase-field challenges related to modeling stoichiometric compounds and scaling to experimentally relevant lengths in a multi-phase, multi-component context. To overcome the difficulties posed by stoichiometric compounds, we rederive the classical phase-field evolution equations for a multi-phase system, adopting a composition-independent free energy expression for the stoichiometric compound. Additionally, we extend Feyen’s high driving force model [Feyen and Moelans, <em>Acta Materialia</em>, 256 (2023)] to multi-component systems, allowing us to perform quantitative simulations for technologically relevant material systems at experimental length scales within a reasonable computing time. The model’s precision in capturing diffusion-controlled transformations, including dissolution, growth, and the Gibbs–Thomson effect, is validated against analytical solutions for a hypothetical system. The quantitative nature of the model is validated by applying it to the dissolution of Al<sub>2</sub>O<sub>3</sub> particles in CaO–Al<sub>2</sub>O<sub>3</sub>–SiO<sub>2</sub> slags. We break new ground by conducting three-dimensional simulations for a system size of <span><math><mrow><mn>875</mn><mspace></mspace><mi>μ</mi><mi>m</mi><mo>×</mo><mn>875</mn><mspace></mspace><mi>μ</mi><mi>m</mi><mo>×</mo><mn>875</mn><mspace></mspace><mi>μ</mi><mi>m</mi></mrow></math></span>, directly comparable to confocal scanning laser microscopy experiments, where previous models were limited to two-dimensional simulations and a system size of <span><math><mrow><mn>2</mn><mspace></mspace><mi>μ</mi><mi>m</mi><mo>×</mo><mn>2</mn><mspace></mspace><mi>μ</mi><mi>m</mi></mrow></math></span>. This validation underscores the model’s proficiency to quantitatively describe the diffusion-controlled dissolution of Al<sub>2</sub>O<sub>3</sub> at the experimentally relevant length scales.</p></div>\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-08-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0927025624005093\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624005093","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Multi-phase-field modeling of the dissolution behavior of stoichiometric particles on experimentally relevant length scales
The dissolution of stoichiometric particles within a melt plays a crucial role in various material processes. This study presents a comprehensive phase-field model to analyze the dissolution behavior of these stoichiometric particles under experimental conditions. Our approach addresses the classical phase-field challenges related to modeling stoichiometric compounds and scaling to experimentally relevant lengths in a multi-phase, multi-component context. To overcome the difficulties posed by stoichiometric compounds, we rederive the classical phase-field evolution equations for a multi-phase system, adopting a composition-independent free energy expression for the stoichiometric compound. Additionally, we extend Feyen’s high driving force model [Feyen and Moelans, Acta Materialia, 256 (2023)] to multi-component systems, allowing us to perform quantitative simulations for technologically relevant material systems at experimental length scales within a reasonable computing time. The model’s precision in capturing diffusion-controlled transformations, including dissolution, growth, and the Gibbs–Thomson effect, is validated against analytical solutions for a hypothetical system. The quantitative nature of the model is validated by applying it to the dissolution of Al2O3 particles in CaO–Al2O3–SiO2 slags. We break new ground by conducting three-dimensional simulations for a system size of , directly comparable to confocal scanning laser microscopy experiments, where previous models were limited to two-dimensional simulations and a system size of . This validation underscores the model’s proficiency to quantitatively describe the diffusion-controlled dissolution of Al2O3 at the experimentally relevant length scales.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.