Temperature-induced structure evolution in CoxBy liquids studied by ab initio molecular dynamics simulation
The relationship between the local structures and the thermodynamic properties of metallic liquids has been a fundamental issue, which significantly impacts the comprehensive performances of metallic materials. The temperature-induced structure evolution in CoxBy alloy liquids, involving CoB, Co2B,...
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Elsevier
2024-04-01
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Series: | Results in Physics |
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Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379724002602 |
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author | Ge Jin Jiahang Wang Fan Bu Yixuan He Junjie Lu Junqin Shi Tengfei Cao Xiaoli Fan |
author_facet | Ge Jin Jiahang Wang Fan Bu Yixuan He Junjie Lu Junqin Shi Tengfei Cao Xiaoli Fan |
author_sort | Ge Jin |
collection | DOAJ |
description | The relationship between the local structures and the thermodynamic properties of metallic liquids has been a fundamental issue, which significantly impacts the comprehensive performances of metallic materials. The temperature-induced structure evolution in CoxBy alloy liquids, involving CoB, Co2B, Co3B, and Co23B6, was investigated using ab initio molecular dynamics simulations. The results show that the clusters of icosahedral-like polyhedrons are found predominantly in all alloys at low temperature, while the heating induces the decrease in ideal icosahedral and the increase in defected icosahedral. At high temperature, the polyhedron clusters decrease significantly and the ideal icosahedra transforms into smaller short-range polyhedrons, signifying the temperature-induced chemical structure change from long-range to short-range ordering. The aggregation of B atoms at high temperature is confirmed by atomic configuration, charge density, and B-centered Voronoi polyhedrons, and the α-Co single phase is observed below 1600 K. This study is helpful for understanding the local structure variability in eutectic Co-B alloys and guiding solidification path in theory. |
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issn | 2211-3797 |
language | English |
last_indexed | 2024-04-24T10:57:30Z |
publishDate | 2024-04-01 |
publisher | Elsevier |
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series | Results in Physics |
spelling | doaj.art-83a656f90b684e2397cc4dbe0e932a492024-04-12T04:45:13ZengElsevierResults in Physics2211-37972024-04-0159107577Temperature-induced structure evolution in CoxBy liquids studied by ab initio molecular dynamics simulationGe Jin0Jiahang Wang1Fan Bu2Yixuan He3Junjie Lu4Junqin Shi5Tengfei Cao6Xiaoli Fan7State Key Laboratory of Solidification Processing, Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, ChinaState Key Laboratory of Solidification Processing, Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, ChinaState Key Laboratory of Solidification Processing, Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, ChinaState Key Laboratory of Solidification Processing, Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, China; Corresponding authors.NingboTech University, Ningbo Key Laboratory of Advanced Seal Technology, Ningbo, Zhejiang 315000, China; Corresponding authors.State Key Laboratory of Solidification Processing, Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, China; Corresponding authors.State Key Laboratory of Solidification Processing, Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, ChinaState Key Laboratory of Solidification Processing, Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, ChinaThe relationship between the local structures and the thermodynamic properties of metallic liquids has been a fundamental issue, which significantly impacts the comprehensive performances of metallic materials. The temperature-induced structure evolution in CoxBy alloy liquids, involving CoB, Co2B, Co3B, and Co23B6, was investigated using ab initio molecular dynamics simulations. The results show that the clusters of icosahedral-like polyhedrons are found predominantly in all alloys at low temperature, while the heating induces the decrease in ideal icosahedral and the increase in defected icosahedral. At high temperature, the polyhedron clusters decrease significantly and the ideal icosahedra transforms into smaller short-range polyhedrons, signifying the temperature-induced chemical structure change from long-range to short-range ordering. The aggregation of B atoms at high temperature is confirmed by atomic configuration, charge density, and B-centered Voronoi polyhedrons, and the α-Co single phase is observed below 1600 K. This study is helpful for understanding the local structure variability in eutectic Co-B alloys and guiding solidification path in theory.http://www.sciencedirect.com/science/article/pii/S2211379724002602CoxBy alloysLiquid structure evolutionShort-range orderAb initio molecular dynamics |
spellingShingle | Ge Jin Jiahang Wang Fan Bu Yixuan He Junjie Lu Junqin Shi Tengfei Cao Xiaoli Fan Temperature-induced structure evolution in CoxBy liquids studied by ab initio molecular dynamics simulation Results in Physics CoxBy alloys Liquid structure evolution Short-range order Ab initio molecular dynamics |
title | Temperature-induced structure evolution in CoxBy liquids studied by ab initio molecular dynamics simulation |
title_full | Temperature-induced structure evolution in CoxBy liquids studied by ab initio molecular dynamics simulation |
title_fullStr | Temperature-induced structure evolution in CoxBy liquids studied by ab initio molecular dynamics simulation |
title_full_unstemmed | Temperature-induced structure evolution in CoxBy liquids studied by ab initio molecular dynamics simulation |
title_short | Temperature-induced structure evolution in CoxBy liquids studied by ab initio molecular dynamics simulation |
title_sort | temperature induced structure evolution in coxby liquids studied by ab initio molecular dynamics simulation |
topic | CoxBy alloys Liquid structure evolution Short-range order Ab initio molecular dynamics |
url | http://www.sciencedirect.com/science/article/pii/S2211379724002602 |
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