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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Main Authors: Ge Jin, Jiahang Wang, Fan Bu, Yixuan He, Junjie Lu, Junqin Shi, Tengfei Cao, Xiaoli Fan
Format: Article
Language:English
Published: Elsevier 2024-04-01
Series:Results in Physics
Subjects:
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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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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