揭示晶粒/相界对γ-TiAl合金氧化行为的作用：实验和DFT研究

IF 7.4 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Corrosion Science Pub Date : 2025-08-27 DOI:10.1016/j.corsci.2025.113279

Xin-Yu Ye , Tao Fan , Xian-Ze Meng , Ren-Ci Liu , Jun-Yue Liang , Hong-Ji Wan , Hao-Jie Yan , Qing-Qing Sun , Lian-Kui Wu , Fa-He Cao

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引用次数: 0

摘要

TiAl合金的抗氧化性能受其显微组织的影响，但晶界（GBs）和相界（PBs）的作用仍然知之甚少。为了解决这一知识差距，本工作通过综合实验和密度泛函理论（DFT）计算，系统地研究了800-1000°C下四种特征TiAl微结构的氧化行为，包括全层状（FL）、近层状（NL）、双相（DP）和近γ (NG)。实验结果表明，降低gb和PBs的密度可显著提高1000℃下的抗氧化性能，性能等级为NG >； DP >； FL >； NL。DFT计算阐明了潜在的机制，证明了由于局部电荷再分配，氧在gb和PBs上的优先吸附。值得注意的是，66.7 %的PBs吸附位点是低能位点（Eads < - 5.5 eV），而gb的这一比例仅为31.0 %。这些见解解决了长期以来关于边界主导氧化机制的争论，并为高性能TiAl合金的微观结构设计提供了理论基础。

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Unveiling the role of grain/phase boundaries on the oxidation behavior of γ-TiAl alloy: An experiment and DFT study

The oxidation resistance of TiAl alloys is critically influenced by their microstructure, yet the roles of grain boundaries (GBs) and phase boundaries (PBs) remain poorly understood and debated. To address this knowledge gap, this work systematically investigated the oxidation behaviors across four characteristic TiAl microstructures, including fully lamellar (FL), near-lamellar (NL), duplex (DP), and near-γ (NG) at 800–1000 °C through integrated experiments and density functional theory (DFT) calculations. Experimental results demonstrate that reducing the density of GBs and PBs significantly improves oxidation resistance at 1000 °C, with the performance ranking as NG > DP > FL > NL. DFT calculations elucidate the underlying mechanisms, demonstrating preferential oxygen adsorption at both GBs and PBs due to localized charge redistribution. Notably, 66.7 % of PBs adsorption sites are low-energy sites (E_ads < −5.5 eV), compared to only 31.0 % for GBs. These insights resolve long-standing debates on boundary-dominated oxidation mechanisms and provide a theoretical basis for microstructure design in high-performance TiAl alloys.

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来源期刊

Corrosion Science 工程技术-材料科学：综合

CiteScore

13.60

自引率

18.10%

发文量

763

审稿时长

46 days

期刊介绍： Corrosion occurrence and its practical control encompass a vast array of scientific knowledge. Corrosion Science endeavors to serve as the conduit for the exchange of ideas, developments, and research across all facets of this field, encompassing both metallic and non-metallic corrosion. The scope of this international journal is broad and inclusive. Published papers span from highly theoretical inquiries to essentially practical applications, covering diverse areas such as high-temperature oxidation, passivity, anodic oxidation, biochemical corrosion, stress corrosion cracking, and corrosion control mechanisms and methodologies. This journal publishes original papers and critical reviews across the spectrum of pure and applied corrosion, material degradation, and surface science and engineering. It serves as a crucial link connecting metallurgists, materials scientists, and researchers investigating corrosion and degradation phenomena. Join us in advancing knowledge and understanding in the vital field of corrosion science.