Valence-dependent TiO2 inhibition for enhancing oxidation resistance in Ti2AlC via Zr/Nb solid solution

IF 7.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Yuxi Xu , Guanshui Ma , Zhongchang Li , Yan Zhang , Anfeng Zhang , Zhenyu Wang , Aiying Wang
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Abstract

Ti2AlC, as a typical MAX phase material, combines the excellent properties of both metals and ceramics for protective coatings used in harsh high-temperature conditions. However, concurrent existence of TiO2 (rutile) and Al2O3 easily causes the rapid growth of oxide scales and poor oxidation durability. In this study, we explored the pivotal concept of vacancy-dependent Zr/Nb solid solution to improve the oxidation resistance of Ti2AlC coating through the comprehensive atomic-scale calculations and microstructural characterizations. Results showed that the incorporated Zr and Nb concentration was about 5.3 and 5.2 at.% in high-purity Ti2AlC coating, respectively, presenting the homogeneous substitutions for M-site Ti atoms within the nanolayered structure. Comparing with the pristine Ti2AlC coating, both Zr and Nb solid solution distinctly inhibited the growth of TiO2 and simultaneously promoted a continuous Al2O3 layer, enhancing oxidation resistance during 650 °C exposure. The density functional theory calculations revealed that either solid solution of Zr or Nb in Ti2AlC significantly increased Ti vacancy formation energy, suppressing the generation of Ti vacancies that are essential for Ti diffusion. In addition, the higher valence state of Nb5+ , compared to Zr4+ constituent was found to be more effectively inhibiting the growth of non-protective TiO2 film. This study elucidates the vacancy-dependent oxidation resistance of MAX phase coatings with solid solutions used for high-temperature fields.
通过Zr/Nb固溶体增强Ti2AlC的抗氧化能力
Ti2AlC作为一种典型的MAX相材料,结合了金属和陶瓷的优异性能,可用于恶劣高温条件下的保护涂层。然而,TiO2(金红石)和Al2O3同时存在,容易导致氧化鳞生长迅速,氧化耐久性差。在本研究中,我们通过全面的原子尺度计算和微观结构表征,探索了空位依赖Zr/Nb固溶体的关键概念,以提高Ti2AlC涂层的抗氧化性。结果表明,Zr和Nb的掺入浓度分别为5.3和5.2 at。在高纯度Ti2AlC涂层中,m位Ti原子在纳米层结构中呈现均匀取代。与原始Ti2AlC涂层相比,Zr和Nb固溶体明显抑制了TiO2的生长,同时促进了Al2O3层的连续生长,增强了650℃下的抗氧化性。密度泛函理论计算表明,无论是Zr还是Nb在Ti2AlC中的固溶体都显著提高了Ti空位形成能,抑制了Ti空位的生成,而这是Ti扩散所必需的。此外,与Zr4+组分相比,Nb5+的价态更高,可以更有效地抑制非保护性TiO2膜的生长。本研究阐明了高温领域用固溶体MAX相涂层的空位依赖性抗氧化性能。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Corrosion Science
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.
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