Bao-Liang Zhang, Wen-Guan Liu, Meng-He Tu, Can Fang, Yan Liu, Yu-Hui Wang, Yong Hu, Hui Wang
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引用次数: 0
Abstract
Experimental scratch tests and first-principles calculations were used to investigate the adhesion property of AlCrNbSiTi high-entropy alloy (HEA) coatings on zirconium substrates. AlCrNbSiTi HEA and Cr coatings were deposited on Zr alloy substrates using multi-arc ion plating technology, and scratch tests were subsequently conducted to estimate the adhesion property of the coatings. The results indicated that Cr coatings had better adhesion strength than HEA coatings, and the HEA coatings showed brittleness. The special quasi-random structure approach was used to build HEA models, and Cr/Zr and HEA/Zr interface models were employed to investigate the cohesion between the coatings and Zr substrate using first-principles calculations. The calculated interface energies showed that the cohesion between the Cr coating and the Zr substrate was stronger than that of the HEA coating with Zr. In contrary to Al or Si in the HEA coating, Cr, Nb, and Ti atoms binded strongly with Zr substrate. Based on the calculated elastic constants, it was found that low Cr and high Al content decreased the mechanical performances of HEA coatings. Finally, this study demonstrated the utilization of a combined approach involving first-principles calculations and experimental studies for future HEA coating development.
实验划痕测试和第一原理计算用于研究锆基底上的铝铬铌硅钛高熵合金(HEA)涂层的附着力特性。采用多弧离子镀技术在锆合金基底上沉积了 AlCrNbSiTi 高熵合金和铬涂层,随后进行了划痕测试,以评估涂层的附着特性。结果表明,与 HEA 涂层相比,铬涂层具有更好的附着强度,而 HEA 涂层则表现出脆性。利用特殊的准随机结构方法建立了 HEA 模型,并采用 Cr/Zr 和 HEA/Zr 界面模型,通过第一性原理计算研究了涂层与 Zr 基底之间的内聚力。计算得出的界面能表明,Cr 涂层与 Zr 基体之间的内聚力强于 HEA 涂层与 Zr 基体之间的内聚力。与 HEA 涂层中的 Al 或 Si 相反,Cr、Nb 和 Ti 原子与 Zr 基底的结合力很强。根据计算的弹性常数,发现低铬和高铝含量会降低 HEA 涂层的机械性能。最后,本研究证明了第一原理计算和实验研究相结合的方法在未来 HEA 涂层开发中的应用。
期刊介绍:
Nuclear Science and Techniques (NST) reports scientific findings, technical advances and important results in the fields of nuclear science and techniques. The aim of this periodical is to stimulate cross-fertilization of knowledge among scientists and engineers working in the fields of nuclear research.
Scope covers the following subjects:
• Synchrotron radiation applications, beamline technology;
• Accelerator, ray technology and applications;
• Nuclear chemistry, radiochemistry, radiopharmaceuticals, nuclear medicine;
• Nuclear electronics and instrumentation;
• Nuclear physics and interdisciplinary research;
• Nuclear energy science and engineering.