{"title":"Cu-Zr 基金属玻璃中玻璃成型能力的结构相关性:分子动力学研究","authors":"Meryem Kbirou, Salma Trady, Imad Achik, M'hammed Mazroui","doi":"10.1002/pssb.202400100","DOIUrl":null,"url":null,"abstract":"The Cu–Zr‐based metallic glasses (MGs) have recently sparked great attention due to their outstanding properties and their improved glass‐forming ability (GFA). Therefore, a molecular dynamics study is performed to investigate the effect of composition on the structural analysis methods including the radial distribution function, Voronoi analysis, and coordination number of three Cu‐Zr‐Al alloys to predict the system having the much higher GFA. The <jats:italic>T–V</jats:italic> curves during the cooling process involve transitioning the liquid state to the glassy state, demonstrating that and are good glass formers. The findings reveal that the splitting of the second peak in the radial distribution function at results in more pronounced one. It is also indicated that with increasing Al content, the system undergoes a decrease toward the CN. Additionally, higher Al content contributes to the higher content of the full icosahedra as well as the distorted icosahedra, consequently, higher GFA. These structures, demonstrate various modes of linkage including vertex sharing, edge sharing, face sharing, and interpenetrating sharing, resulting in more dense atomic packing. Finally, strong correlations between the atomic compositions with the structural properties are shown, which can help to predict the much higher GFA system.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":null,"pages":null},"PeriodicalIF":1.5000,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural Correlation of the Glass‐Forming Ability in a Cu–Zr‐Based Metallic Glass: A Molecular Dynamics Study\",\"authors\":\"Meryem Kbirou, Salma Trady, Imad Achik, M'hammed Mazroui\",\"doi\":\"10.1002/pssb.202400100\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The Cu–Zr‐based metallic glasses (MGs) have recently sparked great attention due to their outstanding properties and their improved glass‐forming ability (GFA). Therefore, a molecular dynamics study is performed to investigate the effect of composition on the structural analysis methods including the radial distribution function, Voronoi analysis, and coordination number of three Cu‐Zr‐Al alloys to predict the system having the much higher GFA. The <jats:italic>T–V</jats:italic> curves during the cooling process involve transitioning the liquid state to the glassy state, demonstrating that and are good glass formers. The findings reveal that the splitting of the second peak in the radial distribution function at results in more pronounced one. It is also indicated that with increasing Al content, the system undergoes a decrease toward the CN. Additionally, higher Al content contributes to the higher content of the full icosahedra as well as the distorted icosahedra, consequently, higher GFA. These structures, demonstrate various modes of linkage including vertex sharing, edge sharing, face sharing, and interpenetrating sharing, resulting in more dense atomic packing. Finally, strong correlations between the atomic compositions with the structural properties are shown, which can help to predict the much higher GFA system.\",\"PeriodicalId\":20406,\"journal\":{\"name\":\"Physica Status Solidi B-basic Solid State Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.5000,\"publicationDate\":\"2024-05-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica Status Solidi B-basic Solid State Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1002/pssb.202400100\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica Status Solidi B-basic Solid State Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1002/pssb.202400100","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
Structural Correlation of the Glass‐Forming Ability in a Cu–Zr‐Based Metallic Glass: A Molecular Dynamics Study
The Cu–Zr‐based metallic glasses (MGs) have recently sparked great attention due to their outstanding properties and their improved glass‐forming ability (GFA). Therefore, a molecular dynamics study is performed to investigate the effect of composition on the structural analysis methods including the radial distribution function, Voronoi analysis, and coordination number of three Cu‐Zr‐Al alloys to predict the system having the much higher GFA. The T–V curves during the cooling process involve transitioning the liquid state to the glassy state, demonstrating that and are good glass formers. The findings reveal that the splitting of the second peak in the radial distribution function at results in more pronounced one. It is also indicated that with increasing Al content, the system undergoes a decrease toward the CN. Additionally, higher Al content contributes to the higher content of the full icosahedra as well as the distorted icosahedra, consequently, higher GFA. These structures, demonstrate various modes of linkage including vertex sharing, edge sharing, face sharing, and interpenetrating sharing, resulting in more dense atomic packing. Finally, strong correlations between the atomic compositions with the structural properties are shown, which can help to predict the much higher GFA system.
期刊介绍:
physica status solidi is devoted to the thorough peer review and the rapid publication of new and important results in all fields of solid state and materials physics, from basic science to applications and devices. Being among the largest and most important international publications, the pss journals publish review articles, letters and original work as well as special issues and conference contributions.
physica status solidi b – basic solid state physics is devoted to topics such as theoretical and experimental investigations of the atomistic and electronic structure of solids in general, phase transitions, electronic and optical properties of low-dimensional, nano-scale, strongly correlated, or disordered systems, superconductivity, magnetism, ferroelectricity etc.