Interstitials as a key ingredient for P segregation to grain boundaries in polycrystalline α-Fe

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia Pub Date : 2025-07-04 DOI:10.1016/j.scriptamat.2025.116864

Amin Reiners-Sakic , Alexander Reichmann , Christoph Dösinger , Lorenz Romaner , David Holec

{"title":"Interstitials as a key ingredient for P segregation to grain boundaries in polycrystalline α-Fe","authors":"Amin Reiners-Sakic , Alexander Reichmann , Christoph Dösinger , Lorenz Romaner , David Holec","doi":"10.1016/j.scriptamat.2025.116864","DOIUrl":null,"url":null,"abstract":"<div><div>Solute segregation to grain boundaries (GBs) significantly impacts material behavior, with most studies focusing on substitutional solute segregation while neglecting interstitial segregation due to its increased complexity. The site preference, interstitial or substitutional, for P segregation in <em>α</em>-Fe still remains under debate. This work investigates both substitutional and interstitial GB segregation in a polycrystalline model using classical interatomic potentials and machine learning. The method is validated with H and Ni, whose segregation behaviors are well understood. For P, we find segregation to both GB site types, with a preference for substitutional sites based on mean segregation energy. However, the abundance of interstitial sites means interstitial segregation also significantly contributes to the GB enrichment with P. This highlights the importance of considering interstitial P segregation alongside substitutional segregation. Additionally, obtaining a representative spectrum of segregation energies is crucial for accurate, experimentally aligned predictions.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"268 ","pages":"Article 116864"},"PeriodicalIF":5.3000,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Scripta Materialia","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1359646225003276","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

Abstract

Solute segregation to grain boundaries (GBs) significantly impacts material behavior, with most studies focusing on substitutional solute segregation while neglecting interstitial segregation due to its increased complexity. The site preference, interstitial or substitutional, for P segregation in α-Fe still remains under debate. This work investigates both substitutional and interstitial GB segregation in a polycrystalline model using classical interatomic potentials and machine learning. The method is validated with H and Ni, whose segregation behaviors are well understood. For P, we find segregation to both GB site types, with a preference for substitutional sites based on mean segregation energy. However, the abundance of interstitial sites means interstitial segregation also significantly contributes to the GB enrichment with P. This highlights the importance of considering interstitial P segregation alongside substitutional segregation. Additionally, obtaining a representative spectrum of segregation energies is crucial for accurate, experimentally aligned predictions.

Abstract Image

查看原文本刊更多论文

间隙是α-Fe多晶中P向晶界偏析的关键因素

溶质向晶界偏析（GBs）对材料行为有显著影响，大多数研究都集中在取代溶质偏析上，而由于其复杂性而忽略了间隙偏析。α-Fe中P偏析的位置偏好是间隙还是取代仍然存在争议。本研究使用经典原子间电位和机器学习研究了多晶模型中的取代和间隙GB偏析。用H和Ni验证了该方法，它们的偏析行为已经被很好地理解。对于P，我们发现了对两种GB位点类型的偏析，并根据平均偏析能优先选择替代位点。然而，间隙位点的丰度意味着间隙分离也显著地促进了磷对GB的富集，这突出了将间隙分离与替代分离一起考虑的重要性。此外，获得具有代表性的偏析能谱对于准确的、实验一致的预测是至关重要的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Scripta Materialia 工程技术-材料科学：综合

CiteScore

11.40

自引率

5.00%

发文量

581

审稿时长

34 days

期刊介绍： Scripta Materialia is a LETTERS journal of Acta Materialia, providing a forum for the rapid publication of short communications on the relationship between the structure and the properties of inorganic materials. The emphasis is on originality rather than incremental research. Short reports on the development of materials with novel or substantially improved properties are also welcomed. Emphasis is on either the functional or mechanical behavior of metals, ceramics and semiconductors at all length scales.