通过 DFT 计算和实验研究 AlCrMoNbTi 高熵合金的初始氧化行为

IF 4.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Intermetallics Pub Date : 2024-11-05 DOI:10.1016/j.intermet.2024.108549

Jinpeng Zhang, Qingyao Wu, Chuanlong Yang, Zhenhua Yang, Bingbing Yin, Yi Yang

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引用次数: 0

摘要

AlCrMoNbTi 高熵合金 (HEA) 有潜力成为一种出色的抗氧化难熔高熵合金 (RHEA)，但一直受到不良氧化层结构的限制。在这项工作中，通过实验和 DFT 计算相结合的方法研究了 AlCrMoNbTi HEA 的初始氧化行为。结果表明，O 原子倾向于占据含有 Ti 原子的吸附位点。因此，Ti 原子更容易与 O 原子结合，形成化合物，从而阻碍 Al2O3 和 Cr2O3 等保护性氧化物的形成。同时，计算表明，Cr 原子可在富含 Ti 的环境中形成稳定的 Cr-O 键，可通过改变富含 Cr 的氧化物层来提高抗氧化性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Initial oxidation behavior of AlCrMoNbTi high-entropy alloys studied by DFT calculations and experiments

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Initial oxidation behavior of AlCrMoNbTi high-entropy alloys studied by DFT calculations and experiments

AlCrMoNbTi high entropy alloy (HEA) has the potential to be an excellent oxidation-resistant refractory high entropy alloy (RHEA) but has been limited by an undesirable oxide layer structure. In this work, the initial oxidation behavior of AlCrMoNbTi HEA was investigated by a combination of experiments and DFT calculations. The results indicate that O atoms tend to occupy the adsorption sites containing Ti atoms. Consequently, Ti atoms are more prone to combine with O atoms, resulting in the formation of compounds, which impedes the formation of protective oxides, such as Al₂O₃ and Cr₂O₃. Meanwhile, calculations indicate that Cr atoms can form stable Cr-O bonds in a Ti-rich environment, which can be exploited to improve oxidation resistance by modifying the Cr-rich oxide layer.

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来源期刊

Intermetallics 工程技术-材料科学：综合

CiteScore

7.80

自引率

9.10%

发文量

291

审稿时长

37 days

期刊介绍： This journal is a platform for publishing innovative research and overviews for advancing our understanding of the structure, property, and functionality of complex metallic alloys, including intermetallics, metallic glasses, and high entropy alloys. The journal reports the science and engineering of metallic materials in the following aspects: Theories and experiments which address the relationship between property and structure in all length scales. Physical modeling and numerical simulations which provide a comprehensive understanding of experimental observations. Stimulated methodologies to characterize the structure and chemistry of materials that correlate the properties. Technological applications resulting from the understanding of property-structure relationship in materials. Novel and cutting-edge results warranting rapid communication. The journal also publishes special issues on selected topics and overviews by invitation only.