铁固体溶质对双晶Cu晶界的影响:分子动力学模拟

IF 9.9 2区材料科学 Q1 Engineering

Nano Materials Science Pub Date : 2024-02-01 DOI:10.1016/j.nanoms.2023.05.001

Shuohan Yang, Hongwei Bao, Huizhong Bai, Yan Li, Haodong Xu, Fei Ma

{"title":"铁固体溶质对双晶Cu晶界的影响:分子动力学模拟","authors":"Shuohan Yang, Hongwei Bao, Huizhong Bai, Yan Li, Haodong Xu, Fei Ma","doi":"10.1016/j.nanoms.2023.05.001","DOIUrl":null,"url":null,"abstract":"<div><p>Grain boundaries (GBs) play a crucial role on the structural stability and mechanical properties of Cu and its alloys. In this work, molecular dynamics (MD) simulations are employed to study the effects of Fe solutes on the formation energy, excess volume, dislocations and melting behaviors of GBs in CuFe alloys. It is illustrated that Fe solute affects the structural stability of Cu GBs substantially, the formation energy of GBs is reduced, but the thickness and melting point of GBs are increased, that is, the structural stability of Cu GBs is significantly improved owing to the Fe solutes. A strong scaling law exists between the formation energy, excess volume, thickness and melting point of GBs. Therefore, Fe solid solute plays an important role in the characteristics of GBs in bi-crystal Cu.</p></div>","PeriodicalId":33573,"journal":{"name":"Nano Materials Science","volume":null,"pages":null},"PeriodicalIF":9.9000,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2589965123000181/pdfft?md5=b708699d7c4dd95b4360fbdf0d795ae1&pid=1-s2.0-S2589965123000181-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Effects of Fe solid solute on grain boundaries of bi-crystal Cu: A molecular dynamics simulation\",\"authors\":\"Shuohan Yang, Hongwei Bao, Huizhong Bai, Yan Li, Haodong Xu, Fei Ma\",\"doi\":\"10.1016/j.nanoms.2023.05.001\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Grain boundaries (GBs) play a crucial role on the structural stability and mechanical properties of Cu and its alloys. In this work, molecular dynamics (MD) simulations are employed to study the effects of Fe solutes on the formation energy, excess volume, dislocations and melting behaviors of GBs in CuFe alloys. It is illustrated that Fe solute affects the structural stability of Cu GBs substantially, the formation energy of GBs is reduced, but the thickness and melting point of GBs are increased, that is, the structural stability of Cu GBs is significantly improved owing to the Fe solutes. A strong scaling law exists between the formation energy, excess volume, thickness and melting point of GBs. Therefore, Fe solid solute plays an important role in the characteristics of GBs in bi-crystal Cu.</p></div>\",\"PeriodicalId\":33573,\"journal\":{\"name\":\"Nano Materials Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":9.9000,\"publicationDate\":\"2024-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S2589965123000181/pdfft?md5=b708699d7c4dd95b4360fbdf0d795ae1&pid=1-s2.0-S2589965123000181-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Nano Materials Science\",\"FirstCategoryId\":\"1089\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2589965123000181\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"Engineering\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nano Materials Science","FirstCategoryId":"1089","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2589965123000181","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"Engineering","Score":null,"Total":0}

引用次数: 0

摘要

晶界（GB）对铜及其合金的结构稳定性和机械性能起着至关重要的作用。本研究采用分子动力学（MD）模拟研究了铁溶质对铜铁合金中晶界形成能、过剩体积、位错和熔化行为的影响。结果表明，铁溶质对 Cu GBs 的结构稳定性有很大影响，GBs 的形成能降低了，但 GBs 的厚度和熔点却增加了，也就是说，由于铁溶质的存在，Cu GBs 的结构稳定性得到了显著改善。GBs 的形成能、过剩体积、厚度和熔点之间存在很强的比例关系。因此，铁固体溶质对双晶铜的 GB 特性起着重要作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Effects of Fe solid solute on grain boundaries of bi-crystal Cu: A molecular dynamics simulation

Grain boundaries (GBs) play a crucial role on the structural stability and mechanical properties of Cu and its alloys. In this work, molecular dynamics (MD) simulations are employed to study the effects of Fe solutes on the formation energy, excess volume, dislocations and melting behaviors of GBs in CuFe alloys. It is illustrated that Fe solute affects the structural stability of Cu GBs substantially, the formation energy of GBs is reduced, but the thickness and melting point of GBs are increased, that is, the structural stability of Cu GBs is significantly improved owing to the Fe solutes. A strong scaling law exists between the formation energy, excess volume, thickness and melting point of GBs. Therefore, Fe solid solute plays an important role in the characteristics of GBs in bi-crystal Cu.

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

Nano Materials Science Engineering-Mechanics of Materials

CiteScore

20.90

自引率

3.00%

发文量

294

审稿时长

9 weeks

期刊介绍： Nano Materials Science (NMS) is an international and interdisciplinary, open access, scholarly journal. NMS publishes peer-reviewed original articles and reviews on nanoscale material science and nanometer devices, with topics encompassing preparation and processing; high-throughput characterization; material performance evaluation and application of material characteristics such as the microstructure and properties of one-dimensional, two-dimensional, and three-dimensional nanostructured and nanofunctional materials; design, preparation, and processing techniques; and performance evaluation technology and nanometer device applications.