{"title":"基于分子动力学模拟的铜铁混合纳米粒子熔化和烧结行为研究","authors":"Cheng Zhang , Wenfei Peng , Yiyu Shao , Moliar Oleksandr , Longhui Lu , Xiaohui Zhang","doi":"10.1016/j.matdes.2024.113457","DOIUrl":null,"url":null,"abstract":"<div><div>Understanding the melting and sintering behavior of composite metal nanoparticles is of great significance to promote the synthesis and application of nanomaterials. In this work, molecular dynamics simulation method was employed to examine in detail the influence of sintering temperature, particle size and Fe content on the melting and sintering behavior of Cu-Fe mixed nanoparticles. The results show that the melting point of Cu-Fe mixed nanoparticles exhibits a strong size dependence and gradually increases with the increase in Fe content. High sintering temperatures significantly promotes the sintering process and the degree of atomic migration, and the diffusion behavior on the surface is enhanced, providing a significant driving force for sintering. Since smaller particle sizes have higher surface energy, the relationship between the neck parameters during the sintering process of different particle sizes is 4 nm > 6 nm > 8 nm, and the displacement of surface atoms is always greater than that of internal atoms. As the Fe content increases, the sintering of nanoparticles and the migration of atoms decrease, leading to a lower degree of sintering. This study further provides an atomic-scale theoretical basis for the melting and sintering behavior of Cu-Fe mixed nanoparticles.</div></div>","PeriodicalId":383,"journal":{"name":"Materials & Design","volume":"248 ","pages":"Article 113457"},"PeriodicalIF":7.6000,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Study on the melting and sintering behavior of Cu-Fe mixed nanoparticles based on molecular dynamics simulations\",\"authors\":\"Cheng Zhang , Wenfei Peng , Yiyu Shao , Moliar Oleksandr , Longhui Lu , Xiaohui Zhang\",\"doi\":\"10.1016/j.matdes.2024.113457\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Understanding the melting and sintering behavior of composite metal nanoparticles is of great significance to promote the synthesis and application of nanomaterials. In this work, molecular dynamics simulation method was employed to examine in detail the influence of sintering temperature, particle size and Fe content on the melting and sintering behavior of Cu-Fe mixed nanoparticles. The results show that the melting point of Cu-Fe mixed nanoparticles exhibits a strong size dependence and gradually increases with the increase in Fe content. High sintering temperatures significantly promotes the sintering process and the degree of atomic migration, and the diffusion behavior on the surface is enhanced, providing a significant driving force for sintering. Since smaller particle sizes have higher surface energy, the relationship between the neck parameters during the sintering process of different particle sizes is 4 nm > 6 nm > 8 nm, and the displacement of surface atoms is always greater than that of internal atoms. As the Fe content increases, the sintering of nanoparticles and the migration of atoms decrease, leading to a lower degree of sintering. This study further provides an atomic-scale theoretical basis for the melting and sintering behavior of Cu-Fe mixed nanoparticles.</div></div>\",\"PeriodicalId\":383,\"journal\":{\"name\":\"Materials & Design\",\"volume\":\"248 \",\"pages\":\"Article 113457\"},\"PeriodicalIF\":7.6000,\"publicationDate\":\"2024-11-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials & Design\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0264127524008323\",\"RegionNum\":2,\"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":"Materials & Design","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0264127524008323","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Study on the melting and sintering behavior of Cu-Fe mixed nanoparticles based on molecular dynamics simulations
Understanding the melting and sintering behavior of composite metal nanoparticles is of great significance to promote the synthesis and application of nanomaterials. In this work, molecular dynamics simulation method was employed to examine in detail the influence of sintering temperature, particle size and Fe content on the melting and sintering behavior of Cu-Fe mixed nanoparticles. The results show that the melting point of Cu-Fe mixed nanoparticles exhibits a strong size dependence and gradually increases with the increase in Fe content. High sintering temperatures significantly promotes the sintering process and the degree of atomic migration, and the diffusion behavior on the surface is enhanced, providing a significant driving force for sintering. Since smaller particle sizes have higher surface energy, the relationship between the neck parameters during the sintering process of different particle sizes is 4 nm > 6 nm > 8 nm, and the displacement of surface atoms is always greater than that of internal atoms. As the Fe content increases, the sintering of nanoparticles and the migration of atoms decrease, leading to a lower degree of sintering. This study further provides an atomic-scale theoretical basis for the melting and sintering behavior of Cu-Fe mixed nanoparticles.
期刊介绍:
Materials and Design is a multi-disciplinary journal that publishes original research reports, review articles, and express communications. The journal focuses on studying the structure and properties of inorganic and organic materials, advancements in synthesis, processing, characterization, and testing, the design of materials and engineering systems, and their applications in technology. It aims to bring together various aspects of materials science, engineering, physics, and chemistry.
The journal explores themes ranging from materials to design and aims to reveal the connections between natural and artificial materials, as well as experiment and modeling. Manuscripts submitted to Materials and Design should contain elements of discovery and surprise, as they often contribute new insights into the architecture and function of matter.