Short-range order effects on the thermodynamic behavior of AlxCoCrFeNi high-entropy alloys

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2024-03-30 DOI:10.1016/j.commatsci.2024.112980

Md Abdullah Al Hasan , Seungha Shin , Peter K. Liaw

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Abstract

Short-range order (SRO) in high-entropy alloys (HEAs) has been observed both computationally and experimentally in recent studies. Despite their recognized influence on the physical properties of the HEAs reported, a comprehensive work on the relationship between SRO and the tuning of the thermodynamic properties of HEAs has been lacking. In this research, to identify the SRO-property relationship, the Warren-Cowley (WC) parameters, which quantify the degree of SRO, and thermodynamic properties in Al_xCoCrFeNi HEAs were investigated, utilizing the molecular dynamics (MD) simulations, hybrid molecular dynamics/Monte Carlo (MD/MC) simulations, and density functional theory (DFT) calculations. We examined SROs in different phases of Al_xCoCrFeNi HEAs by varying aluminum (Al) contents (x_Al) ranging from 0 to 2.0. Results reveal a prevalent negative SRO of Al-Fe and positive SRO of Al-Al pairs across all HEA cases. Under the influence of SRO parameters, lattice thermal conductivity and bulk modulus exhibit higher values, whereas coefficient of thermal expansion exhibits lower values. This research advances our understanding of the SRO-properties relationship in HEAs, contributing to the design of HEAs with tailored properties through structural tuning.

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AlxCoCrFeNi 高熵合金热力学行为的短程有序效应

最近的研究通过计算和实验观察到了高熵合金（HEAs）中的短程有序（SRO）。尽管短程有序对高熵合金物理性质的影响已得到公认，但关于短程有序与调整高熵合金热力学性质之间关系的全面研究却一直缺乏。本研究利用分子动力学（MD）模拟、混合分子动力学/蒙特卡洛（MD/MC）模拟和密度泛函理论（DFT）计算，对量化 SRO 程度的沃伦-考利（WC）参数和 AlxCoCrFeNi HEAs 的热力学性质进行了研究，以确定 SRO 与性质之间的关系。我们通过改变铝（Al）含量（xAl）从 0 到 2.0，研究了 AlxCoCrFeNi HEAs 不同相中的 SRO。结果表明，在所有 HEA 中，Al-Fe 的 SRO 值普遍为负，Al-Al 对的 SRO 值普遍为正。在 SRO 参数的影响下，晶格热导率和体积模量的值较高，而热膨胀系数的值较低。这项研究加深了我们对 HEA 中 SRO 性能关系的理解，有助于通过结构调整设计出具有定制性能的 HEA。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.