相场晶体模型中晶界迁移率的控制

IF 3.1 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Zhanxin Xiao , Xin Su , Dan Mordehai , Nan Wang
{"title":"相场晶体模型中晶界迁移率的控制","authors":"Zhanxin Xiao ,&nbsp;Xin Su ,&nbsp;Dan Mordehai ,&nbsp;Nan Wang","doi":"10.1016/j.commatsci.2025.113869","DOIUrl":null,"url":null,"abstract":"<div><div>Grain boundary (GB) mobility is a key parameter in modelling microstructure evolution of polycrystalline materials. It is well known that GB mobility depends on the misorientation and possibly other degrees of freedom of the GB. This misorientation dependence has been calculated in numerous previous studies using molecular dynamics (MD) for several materials. However, MD simulations are computationally demanding due to need to account for atomic fluctuations, where the recently developed phase-field-crystal (PFC) method is shown to overcome this shortcoming. Nonetheless, GB mobility was not extensively studied using PFC, and it is not clear if the mobility in the PFC method has a similar misorientation dependency as the one extracted from the MD simulation. This work addresses this issue by calculating the GB mobility for several GBs in Nickel using both the MD simulation and the PFC. It is found that the misorientation dependent GB mobility in the PFC follow similar behavior as in the MD results when the kinetic factor is tuned to depend on the local-averaged density order parameter in the PFC model.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113869"},"PeriodicalIF":3.1000,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Controlling grain boundary mobility in phase-field-crystal model\",\"authors\":\"Zhanxin Xiao ,&nbsp;Xin Su ,&nbsp;Dan Mordehai ,&nbsp;Nan Wang\",\"doi\":\"10.1016/j.commatsci.2025.113869\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Grain boundary (GB) mobility is a key parameter in modelling microstructure evolution of polycrystalline materials. It is well known that GB mobility depends on the misorientation and possibly other degrees of freedom of the GB. This misorientation dependence has been calculated in numerous previous studies using molecular dynamics (MD) for several materials. However, MD simulations are computationally demanding due to need to account for atomic fluctuations, where the recently developed phase-field-crystal (PFC) method is shown to overcome this shortcoming. Nonetheless, GB mobility was not extensively studied using PFC, and it is not clear if the mobility in the PFC method has a similar misorientation dependency as the one extracted from the MD simulation. This work addresses this issue by calculating the GB mobility for several GBs in Nickel using both the MD simulation and the PFC. It is found that the misorientation dependent GB mobility in the PFC follow similar behavior as in the MD results when the kinetic factor is tuned to depend on the local-averaged density order parameter in the PFC model.</div></div>\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":\"253 \",\"pages\":\"Article 113869\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-04-01\",\"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/S0927025625002125\",\"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/S0927025625002125","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}
引用次数: 0

摘要

晶界迁移率是模拟多晶材料微观结构演变的关键参数。众所周知,国标的迁移率取决于国标的定向偏差和可能的其他自由度。在许多先前的研究中,使用分子动力学(MD)对几种材料进行了计算。然而,由于需要考虑原子波动,MD模拟的计算要求很高,最近开发的相场晶体(PFC)方法克服了这一缺点。尽管如此,并没有使用PFC对GB迁移率进行广泛的研究,并且尚不清楚PFC方法中的迁移率是否与从MD模拟中提取的迁移率具有类似的错误取向依赖性。这项工作通过使用MD模拟和PFC模型计算镍中几种GB的GB迁移率来解决这个问题。研究发现,当动力学因子被调整为依赖于PFC模型中的局部平均密度阶参数时,PFC中依赖于错取向的GB迁移率遵循与MD结果相似的行为。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Controlling grain boundary mobility in phase-field-crystal model

Controlling grain boundary mobility in phase-field-crystal model
Grain boundary (GB) mobility is a key parameter in modelling microstructure evolution of polycrystalline materials. It is well known that GB mobility depends on the misorientation and possibly other degrees of freedom of the GB. This misorientation dependence has been calculated in numerous previous studies using molecular dynamics (MD) for several materials. However, MD simulations are computationally demanding due to need to account for atomic fluctuations, where the recently developed phase-field-crystal (PFC) method is shown to overcome this shortcoming. Nonetheless, GB mobility was not extensively studied using PFC, and it is not clear if the mobility in the PFC method has a similar misorientation dependency as the one extracted from the MD simulation. This work addresses this issue by calculating the GB mobility for several GBs in Nickel using both the MD simulation and the PFC. It is found that the misorientation dependent GB mobility in the PFC follow similar behavior as in the MD results when the kinetic factor is tuned to depend on the local-averaged density order parameter in the PFC model.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Computational Materials Science
Computational Materials Science 工程技术-材料科学:综合
CiteScore
6.50
自引率
6.10%
发文量
665
审稿时长
26 days
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信