铬镍铁合金轻间隙短程有序的原子模拟

IF 3.1 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Tyler D. Doležal , Emre Tekoglu , Jong-Soo Bae , Gi-Dong Sim , Rodrigo Freitas , Ju Li
{"title":"铬镍铁合金轻间隙短程有序的原子模拟","authors":"Tyler D. Doležal ,&nbsp;Emre Tekoglu ,&nbsp;Jong-Soo Bae ,&nbsp;Gi-Dong Sim ,&nbsp;Rodrigo Freitas ,&nbsp;Ju Li","doi":"10.1016/j.commatsci.2025.113858","DOIUrl":null,"url":null,"abstract":"<div><div>This study employed hybrid Monte Carlo Molecular Dynamics simulations to investigate the short-range ordering behavior of Ni-based superalloys doped with boron or carbon. The simulations revealed that both boron and carbon dissociated from their host Ti atoms to achieve energetically favored ordering with Cr, Mo, and Nb. Boron clusters formed as B<sub>2</sub>, surrounded by Mo, Nb, and Cr, while carbon preferentially clustered with Cr to form a Cr<sub>23</sub>C<sub>6</sub> local motif and with Nb to form Nb<sub>2</sub>C. Distinct preferences for interstitial sites were observed, with boron favoring tetrahedral sites and carbon occupying octahedral sites. In the presence of a vacancy, B<sub>2</sub> shifted from the tetrahedral site to the vacancy, where it remained coordinated with Mo, Nb, and Cr. Similarly, carbon utilized vacancies to form Nb<sub>2</sub>C clusters. Excess energy calculations showed that B and C exhibited strong thermodynamic stability within their short-range ordered configurations. However, under Ti-rich conditions, C was more likely to segregate into TiC, despite preexisting ordering with Cr. This shift in stability suggests that increased Ti availability would alter carbide formation pathways, drawing C away from Cr-rich networks and promoting the development of TiC. Such redistribution may disrupt the continuity of Cr-based carbide networks, which play a critical role in stabilizing grain boundaries and impeding crack propagation. These effects further underscore the impact of interstitial-induced ordering on phase stability and microstructural evolution. This work provides an atomistic perspective on how boron- and carbon-induced ordering influences microstructure and mechanical properties. These findings highlight the critical role of interstitial-induced short-range ordering and demonstrate that this mechanism can be leveraged as a design principle to fine-tune alloy microstructures for specific engineering applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113858"},"PeriodicalIF":3.1000,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Atomistic simulations of short-range ordering with light interstitials in Inconel superalloys\",\"authors\":\"Tyler D. Doležal ,&nbsp;Emre Tekoglu ,&nbsp;Jong-Soo Bae ,&nbsp;Gi-Dong Sim ,&nbsp;Rodrigo Freitas ,&nbsp;Ju Li\",\"doi\":\"10.1016/j.commatsci.2025.113858\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This study employed hybrid Monte Carlo Molecular Dynamics simulations to investigate the short-range ordering behavior of Ni-based superalloys doped with boron or carbon. The simulations revealed that both boron and carbon dissociated from their host Ti atoms to achieve energetically favored ordering with Cr, Mo, and Nb. Boron clusters formed as B<sub>2</sub>, surrounded by Mo, Nb, and Cr, while carbon preferentially clustered with Cr to form a Cr<sub>23</sub>C<sub>6</sub> local motif and with Nb to form Nb<sub>2</sub>C. Distinct preferences for interstitial sites were observed, with boron favoring tetrahedral sites and carbon occupying octahedral sites. In the presence of a vacancy, B<sub>2</sub> shifted from the tetrahedral site to the vacancy, where it remained coordinated with Mo, Nb, and Cr. Similarly, carbon utilized vacancies to form Nb<sub>2</sub>C clusters. Excess energy calculations showed that B and C exhibited strong thermodynamic stability within their short-range ordered configurations. However, under Ti-rich conditions, C was more likely to segregate into TiC, despite preexisting ordering with Cr. This shift in stability suggests that increased Ti availability would alter carbide formation pathways, drawing C away from Cr-rich networks and promoting the development of TiC. Such redistribution may disrupt the continuity of Cr-based carbide networks, which play a critical role in stabilizing grain boundaries and impeding crack propagation. These effects further underscore the impact of interstitial-induced ordering on phase stability and microstructural evolution. This work provides an atomistic perspective on how boron- and carbon-induced ordering influences microstructure and mechanical properties. These findings highlight the critical role of interstitial-induced short-range ordering and demonstrate that this mechanism can be leveraged as a design principle to fine-tune alloy microstructures for specific engineering applications.</div></div>\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":\"253 \",\"pages\":\"Article 113858\"},\"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/S0927025625002010\",\"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/S0927025625002010","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

本研究采用混合蒙特卡罗分子动力学模拟研究了掺杂硼或碳的镍基高温合金的短程有序行为。模拟结果表明,硼和碳都与它们的宿主Ti原子解离,以实现与Cr、Mo和Nb的能量有利排序。硼簇形成B2,被Mo、Nb和Cr包围,而碳优先与Cr簇形成Cr23C6局部基序,与Nb簇形成Nb2C。对间隙位有明显的偏好,硼倾向于四面体位,碳占据八面体位。在空位存在的情况下,B2从四面体位置转移到空位位置,在那里它与Mo, Nb和Cr保持配位。类似地,碳利用空位形成Nb2C簇。多余能量计算表明,B和C在其短程有序构型内表现出较强的热力学稳定性。然而,在富钛条件下,C更有可能分离成TiC,尽管预先存在与Cr的有序关系。这种稳定性的转变表明,增加的Ti可用性会改变碳化物的形成途径,将C从富Cr网络中吸引出来,促进TiC的发展。这种再分布可能会破坏cr基碳化物网络的连续性,而cr基碳化物网络在稳定晶界和阻碍裂纹扩展方面起着至关重要的作用。这些效应进一步强调了间隙诱导有序对相稳定性和微观结构演化的影响。这项工作提供了硼和碳诱导的有序如何影响微观结构和机械性能的原子观点。这些发现强调了间隙诱导的短程有序的关键作用,并表明这种机制可以作为一种设计原则来微调合金的微观组织,以用于特定的工程应用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Atomistic simulations of short-range ordering with light interstitials in Inconel superalloys

Atomistic simulations of short-range ordering with light interstitials in Inconel superalloys
This study employed hybrid Monte Carlo Molecular Dynamics simulations to investigate the short-range ordering behavior of Ni-based superalloys doped with boron or carbon. The simulations revealed that both boron and carbon dissociated from their host Ti atoms to achieve energetically favored ordering with Cr, Mo, and Nb. Boron clusters formed as B2, surrounded by Mo, Nb, and Cr, while carbon preferentially clustered with Cr to form a Cr23C6 local motif and with Nb to form Nb2C. Distinct preferences for interstitial sites were observed, with boron favoring tetrahedral sites and carbon occupying octahedral sites. In the presence of a vacancy, B2 shifted from the tetrahedral site to the vacancy, where it remained coordinated with Mo, Nb, and Cr. Similarly, carbon utilized vacancies to form Nb2C clusters. Excess energy calculations showed that B and C exhibited strong thermodynamic stability within their short-range ordered configurations. However, under Ti-rich conditions, C was more likely to segregate into TiC, despite preexisting ordering with Cr. This shift in stability suggests that increased Ti availability would alter carbide formation pathways, drawing C away from Cr-rich networks and promoting the development of TiC. Such redistribution may disrupt the continuity of Cr-based carbide networks, which play a critical role in stabilizing grain boundaries and impeding crack propagation. These effects further underscore the impact of interstitial-induced ordering on phase stability and microstructural evolution. This work provides an atomistic perspective on how boron- and carbon-induced ordering influences microstructure and mechanical properties. These findings highlight the critical role of interstitial-induced short-range ordering and demonstrate that this mechanism can be leveraged as a design principle to fine-tune alloy microstructures for specific engineering applications.
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