Xin Li, Peitao Liu, Wang Gao, Xing-Qiu Chen, Qing Jiang
{"title":"确定溶质对晶界偏析影响的通用描述符","authors":"Xin Li, Peitao Liu, Wang Gao, Xing-Qiu Chen, Qing Jiang","doi":"10.1016/j.jmst.2024.10.014","DOIUrl":null,"url":null,"abstract":"The control of solute segregation at grain boundaries is of significance in engineering alloy properties. However, there is currently a lack of a physics-informed predictive model for estimating solute segregation energies. Here we propose novel electronic descriptors for grain-boundary segregation based on the valence, electronegativity and size of solutes. By integrating the non-local coordination number of surfaces, we build a predictive analytic framework for evaluating the segregation energies across various solutes, grain-boundary structures, and segregation sites. This framework uncovers not only the coupling rule of solutes and matrices, but also the origin of solute-segregation determinants, which stems from the d- and sp-states hybridization in alloying. Our scheme establishes a novel picture for grain-boundary segregation and provides a useful tool for the design of advanced alloys.","PeriodicalId":16154,"journal":{"name":"Journal of Materials Science & Technology","volume":null,"pages":null},"PeriodicalIF":11.2000,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A universal descriptor to determine the effect of solutes in segregation at grain boundaries\",\"authors\":\"Xin Li, Peitao Liu, Wang Gao, Xing-Qiu Chen, Qing Jiang\",\"doi\":\"10.1016/j.jmst.2024.10.014\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The control of solute segregation at grain boundaries is of significance in engineering alloy properties. However, there is currently a lack of a physics-informed predictive model for estimating solute segregation energies. Here we propose novel electronic descriptors for grain-boundary segregation based on the valence, electronegativity and size of solutes. By integrating the non-local coordination number of surfaces, we build a predictive analytic framework for evaluating the segregation energies across various solutes, grain-boundary structures, and segregation sites. This framework uncovers not only the coupling rule of solutes and matrices, but also the origin of solute-segregation determinants, which stems from the d- and sp-states hybridization in alloying. Our scheme establishes a novel picture for grain-boundary segregation and provides a useful tool for the design of advanced alloys.\",\"PeriodicalId\":16154,\"journal\":{\"name\":\"Journal of Materials Science & Technology\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":11.2000,\"publicationDate\":\"2024-11-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Materials Science & Technology\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1016/j.jmst.2024.10.014\",\"RegionNum\":1,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Science & Technology","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1016/j.jmst.2024.10.014","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
摘要
控制晶界的溶质偏析对合金的工程特性具有重要意义。然而,目前还缺乏一个基于物理学的预测模型来估算溶质偏析能。在此,我们根据溶质的价态、电负性和尺寸,提出了新的晶界偏析电子描述符。通过整合表面的非局部配位数,我们建立了一个预测分析框架,用于评估各种溶质、晶界结构和偏析位点的偏析能。这一框架不仅揭示了溶质和基质的耦合规则,还揭示了溶质-偏析决定因素的起源,即合金化过程中的 d 态和 sp 态杂化。我们的方案为晶界偏析建立了一个新的图景,并为先进合金的设计提供了一个有用的工具。
A universal descriptor to determine the effect of solutes in segregation at grain boundaries
The control of solute segregation at grain boundaries is of significance in engineering alloy properties. However, there is currently a lack of a physics-informed predictive model for estimating solute segregation energies. Here we propose novel electronic descriptors for grain-boundary segregation based on the valence, electronegativity and size of solutes. By integrating the non-local coordination number of surfaces, we build a predictive analytic framework for evaluating the segregation energies across various solutes, grain-boundary structures, and segregation sites. This framework uncovers not only the coupling rule of solutes and matrices, but also the origin of solute-segregation determinants, which stems from the d- and sp-states hybridization in alloying. Our scheme establishes a novel picture for grain-boundary segregation and provides a useful tool for the design of advanced alloys.
期刊介绍:
Journal of Materials Science & Technology strives to promote global collaboration in the field of materials science and technology. It primarily publishes original research papers, invited review articles, letters, research notes, and summaries of scientific achievements. The journal covers a wide range of materials science and technology topics, including metallic materials, inorganic nonmetallic materials, and composite materials.