The property of CrCoNiFeMnAl x (x=0, 0.5, and 1) high-entropy alloys on rapid cooling: insights from ab initio molecular dynamics

IF 1.9 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-06-24 DOI:10.1088/1361-651x/ad585e

Luyu Wang, Xinxin Liu and Zhibin Gao

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Abstract

High-entropy alloys (HEAs) are currently the subject of extensive research. Despite this, the effects of rapid cooling on their performance have yet to be investigated. This study uses ab initio molecular dynamics to investigate the CrCoFeNiMnAlx (x =0, 0.5 and 1) HEAs under a rapid cooling process. It has been observed that the three HEAs all form metallic glass at 300 K under a constant cooling rate of 1.25 × 102 K ps−1, mainly composed of icosahedron and face-centered cubic clusters. Secondly, the glass transition temperatures (Tg) are predicted to be 1658 K for CrCoFeNiMn, 1667 K for CrCoFeNiMnAl0.5, and 1687 K for CrCoFeNiMnAl, respectively. It can be seen the Tg of HEAs increases with the content of Al increasing. Eventually, a relationship between structure and dynamics is established by using the five-fold local symmetry parameters and shear viscosity, which proves that structural evolution is the fundamental reason for dynamic deceleration. The present results contribute to understanding the evolution of the local structure of CrCoFeNiMnAlx and provide a new perspective for studying the structural mechanism of dynamic retardation in HEAs.

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铬钴镍铁镍铝 x（x=0、0.5 和 1）高熵合金在快速冷却时的特性：ab initio 分子动力学的启示

高熵合金（HEAs）是目前广泛研究的课题。尽管如此，快速冷却对其性能的影响仍有待研究。本研究采用 ab initio 分子动力学方法研究了快速冷却过程中的 CrCoFeNiMnAlx（x =0、0.5 和 1）高熵合金。结果表明，在 1.25 × 102 K ps-1 的恒定冷却速率下，三种 HEA 在 300 K 时均形成金属玻璃，主要由二十面体和面心立方晶簇组成。其次，预测铬钴铁镍锰、铬钴铁镍锰铝和铬钴铁镍锰铝的玻璃化转变温度（Tg）分别为 1658 K、1667 K 和 1687 K。由此可见，随着铝含量的增加，HEA 的 Tg 也在增加。最后，利用五重局部对称参数和剪切粘度建立了结构与动力学之间的关系，证明了结构演变是动态减速的根本原因。本研究结果有助于理解铬钴铁镍锰铝氧化物局部结构的演变，并为研究 HEA 动态减速的结构机理提供了一个新的视角。

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来源期刊

Modelling and Simulation in Materials Science and Engineering 工程技术-材料科学：综合

CiteScore

3.30

自引率

5.60%

发文量

审稿时长

1.7 months

期刊介绍： Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.