{"title":"TCP簇的渗透阈值控制Cu-Zr金属玻璃形成液中的弛豫动力学","authors":"Xiefu Zhang , Zean Tian , Yuanwei Pu","doi":"10.1016/j.intermet.2025.108978","DOIUrl":null,"url":null,"abstract":"<div><div>The origin of the abrupt dynamic slowdown observed during the concealed liquid-solid transition at temperature <em>T</em><sub><em>ls</em></sub> in rapidly cooled Cu-Zr metallic liquids remains poorly understood. Here, we resolve this longstanding puzzle by combining molecular dynamics simulations with the largest standard cluster analysis (LaSCA) to establish a direct causal link between topological cluster percolation and relaxation dynamics. Our findings reveal that topologically close-packed (TCP) clusters with an average size (<em>S</em><sub>TCP</sub>) exceeding a critical threshold (>3) trigger a dynamic arrest below <em>T</em><sub><em>ls</em></sub>. This arrest arises from cooperative atomic motions driven by the spatial percolation of TCP clusters, which dominate the structural evolution. The identified <em>S</em><sub>TCP</sub> threshold (3.0–4.0 across compositions) serves as a universal signature of rigidity onset in metallic glass-forming liquids. By bridging atomic-scale topological connectivity with macroscopic dynamics, this work provides a predictive framework for tailoring relaxation behavior in non-equilibrium alloys.</div></div>","PeriodicalId":331,"journal":{"name":"Intermetallics","volume":"186 ","pages":"Article 108978"},"PeriodicalIF":4.8000,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Percolation threshold of TCP clusters governs relaxation dynamics in Cu-Zr metallic glass-forming liquids\",\"authors\":\"Xiefu Zhang , Zean Tian , Yuanwei Pu\",\"doi\":\"10.1016/j.intermet.2025.108978\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The origin of the abrupt dynamic slowdown observed during the concealed liquid-solid transition at temperature <em>T</em><sub><em>ls</em></sub> in rapidly cooled Cu-Zr metallic liquids remains poorly understood. Here, we resolve this longstanding puzzle by combining molecular dynamics simulations with the largest standard cluster analysis (LaSCA) to establish a direct causal link between topological cluster percolation and relaxation dynamics. Our findings reveal that topologically close-packed (TCP) clusters with an average size (<em>S</em><sub>TCP</sub>) exceeding a critical threshold (>3) trigger a dynamic arrest below <em>T</em><sub><em>ls</em></sub>. This arrest arises from cooperative atomic motions driven by the spatial percolation of TCP clusters, which dominate the structural evolution. The identified <em>S</em><sub>TCP</sub> threshold (3.0–4.0 across compositions) serves as a universal signature of rigidity onset in metallic glass-forming liquids. By bridging atomic-scale topological connectivity with macroscopic dynamics, this work provides a predictive framework for tailoring relaxation behavior in non-equilibrium alloys.</div></div>\",\"PeriodicalId\":331,\"journal\":{\"name\":\"Intermetallics\",\"volume\":\"186 \",\"pages\":\"Article 108978\"},\"PeriodicalIF\":4.8000,\"publicationDate\":\"2025-09-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Intermetallics\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0966979525003437\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Intermetallics","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0966979525003437","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Percolation threshold of TCP clusters governs relaxation dynamics in Cu-Zr metallic glass-forming liquids
The origin of the abrupt dynamic slowdown observed during the concealed liquid-solid transition at temperature Tls in rapidly cooled Cu-Zr metallic liquids remains poorly understood. Here, we resolve this longstanding puzzle by combining molecular dynamics simulations with the largest standard cluster analysis (LaSCA) to establish a direct causal link between topological cluster percolation and relaxation dynamics. Our findings reveal that topologically close-packed (TCP) clusters with an average size (STCP) exceeding a critical threshold (>3) trigger a dynamic arrest below Tls. This arrest arises from cooperative atomic motions driven by the spatial percolation of TCP clusters, which dominate the structural evolution. The identified STCP threshold (3.0–4.0 across compositions) serves as a universal signature of rigidity onset in metallic glass-forming liquids. By bridging atomic-scale topological connectivity with macroscopic dynamics, this work provides a predictive framework for tailoring relaxation behavior in non-equilibrium alloys.
期刊介绍:
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