Template effect of α-Cr2O3 on lowering nucleation energy barrier of α-Al2O3 coating on WC-based cemented carbide by first principles and thermodynamic calculation

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics Pub Date : 2025-04-21 DOI:10.1016/j.matchemphys.2025.130921

Lijun Xian , Hongyuan Fan , Guang Xian , Lin Li , Yingzhi Luo , Haibo Zhao

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Abstract

α-Al₂O₃ coating occupies a significant position in the domain of cutting tool coatings due to its superior thermal stability, exceptional wear resistance, and excellent corrosion resistance. In order to further broaden the application of α-Al₂O₃ coating, α-Al₂O₃ coating is deposited using the PVD method to circumvent the drawbacks of high temperature deposition associated with the CVD preparation and phase transformation-induced cracking. α-Cr₂O₃ layer has been employed as a nucleation template for α-Al₂O₃ coating to reduce the deposition temperature. This study investigates the role of α-Cr₂O₃ layer as a template in the nucleation process of α-Al₂O₃ coating through first-principles and thermodynamic calculations. The results show that the maximum nucleation energy barrier of α-Cr₂O₃(0001) on WC substrate is 23.00 eV/Å³, whereas that of α-Al₂O₃(0001) on the same substrate ranges from 43.56 to 47.39 eV/Å³. Besides, the nucleation energy barrier of α-Al₂O₃(0001) on α-Cr₂O₃(0001) is only 2.18 eV/Å³. Therefore, from the thermodynamic perspective, it is easier to obtain a crystalline α-Al₂O₃ coating by depositing an α-Cr₂O₃(0001) template layer on WC-based cemented carbide substrate first and then depositing α-Al₂O₃ coating on top of the template layer. These findings provide theoretical support for experimentally expanding the utilization of template effect of α-Cr₂O₃ layer in nucleation of α-Al₂O₃ coating.

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基于第一性原理和热力学计算，α-Cr2O3对降低wc基硬质合金α-Al2O3涂层成核能垒的模板效应

α-Al2O3涂层以其优异的热稳定性、优异的耐磨性和优异的耐腐蚀性在刀具涂层领域占有重要地位。为了进一步拓宽α-Al2O3涂层的应用范围，采用PVD方法沉积α-Al2O3涂层，以克服CVD制备过程中高温沉积和相变诱发裂纹的缺点。α-Cr2O3层被用作α-Al2O3涂层的成核模板，以降低沉积温度。本研究通过第一性原理和热力学计算研究了α-Cr2O3层作为模板在α-Al2O3涂层成核过程中的作用。结果表明：α-Cr2O3（0001）在WC基体上的最大成核能势垒为23.00 eV/Å3, α-Al2O3（0001）在相同基体上的最大成核能势垒为43.56 ~ 47.39 eV/Å3；α-Al2O3（0001）对α-Cr2O3（0001）的成核能垒仅为2.18 eV/Å3。因此，从热力学角度来看，先在wc基硬质合金基体上沉积α-Cr2O3（0001）模板层，再在模板层顶部沉积α-Al2O3涂层，更容易获得结晶性α-Al2O3涂层。研究结果为α-Al2O3涂层在成核过程中扩大α-Cr2O3层模板效应的应用提供了理论支持。

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来源期刊

Materials Chemistry and Physics 工程技术-材料科学：综合

CiteScore

8.70

自引率

4.30%

发文量

1515

审稿时长

69 days

期刊介绍： Materials Chemistry and Physics is devoted to short communications, full-length research papers and feature articles on interrelationships among structure, properties, processing and performance of materials. The Editors welcome manuscripts on thin films, surface and interface science, materials degradation and reliability, metallurgy, semiconductors and optoelectronic materials, fine ceramics, magnetics, superconductors, specialty polymers, nano-materials and composite materials.