NiAlHf/Ru涂层在1150℃下的高温性能：实验研究和第一性原理计算

IF 6.1 2区材料科学 Q1 MATERIALS SCIENCE, COATINGS & FILMS

Surface & Coatings Technology Pub Date : 2025-09-15 DOI:10.1016/j.surfcoat.2025.132684

Ruixiang Wu , Yuchang Su , Zhou Li , Shangqin Yang , Hongzhi Yang , Qian Shi , Bin Gan

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引用次数: 0

摘要

采用实验分析和第一性原理计算相结合的方法，在1150℃下系统地研究了Ru添加对nial基涂层的影响机理。结果表明，Ru可以抑制β相到γ′相的转变过程，使涂层保持较高的Al含量。氧化后NiAlHf和NiAlHf-0.15Ru涂层的氧化垢增重分别为1.01和0.75 mg/cm2，表明添加Ru可以降低氧化速率。根据第一性原理计算的转移能，Ru优先占据Ni晶格位，而Hf主要取代Al晶格位。此外，还讨论了Ru和Hf在α-Al2O3/β-NiAl相界面上的偏析行为以及Ru掺杂对材料抗氧化性能影响的机理。综上所述，实验和计算结果表明，Hf和Ru的掺入促进了Al2O3保护层的形成，增强了涂层的抗氧化性。研究结果可为提高nial基涂层的性能和设计超高温长寿命金属防护涂层提供实验数据和理论支持。

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High temperature performance of NiAlHf/Ru coating at 1150 °C: Experimental investigation and first-principles calculations

The mechanism by which Ru addition affects NiAl-based coatings was systematically investigated at 1150 °C by combining experimental analysis with first-principles calculations. The results revealed that Ru could inhibit the transition process from β to γ' phase, enabling the coating to retain a higher Al content. After oxidation, the oxide scale weight gains of NiAlHf and NiAlHf-0.15Ru coatings were 1.01 and 0.75 mg/cm², respectively, demonstrating that Ru addition could reduce oxidation rate. Based on transfer energies calculated by first-principles calculations, Ru preferentially occupied Ni lattice sites, whereas Hf predominantly substituted for Al lattice sites within the β-NiAl phase. Additionally, the segregation behavior of Ru and Hf at the α-Al₂O₃/β-NiAl phase interface and the mechanism underlying the influence of Ru doping on oxidation resistance properties were also discussed. Taken together, the experimental and computational results indicated that the incorporation of Hf and Ru facilitated the formation of a protective Al₂O₃ scale and enhanced the oxidation resistance of the coating. The results could provide experimental data and theoretical support for improving the performance of NiAl-based coatings and for the design of ultra-high temperature and long-life metallic protective coatings.

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来源期刊

Surface & Coatings Technology 工程技术-材料科学：膜

CiteScore

10.00

自引率

11.10%

发文量

921

审稿时长

19 days

期刊介绍： Surface and Coatings Technology is an international archival journal publishing scientific papers on significant developments in surface and interface engineering to modify and improve the surface properties of materials for protection in demanding contact conditions or aggressive environments, or for enhanced functional performance. Contributions range from original scientific articles concerned with fundamental and applied aspects of research or direct applications of metallic, inorganic, organic and composite coatings, to invited reviews of current technology in specific areas. Papers submitted to this journal are expected to be in line with the following aspects in processes, and properties/performance: A. Processes: Physical and chemical vapour deposition techniques, thermal and plasma spraying, surface modification by directed energy techniques such as ion, electron and laser beams, thermo-chemical treatment, wet chemical and electrochemical processes such as plating, sol-gel coating, anodization, plasma electrolytic oxidation, etc., but excluding painting. B. Properties/performance: friction performance, wear resistance (e.g., abrasion, erosion, fretting, etc), corrosion and oxidation resistance, thermal protection, diffusion resistance, hydrophilicity/hydrophobicity, and properties relevant to smart materials behaviour and enhanced multifunctional performance for environmental, energy and medical applications, but excluding device aspects.