利用热力学模型研究金属基金属陶瓷中铁/Al2O3界面的稳定性

IF 2.9 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Coatings Pub Date : 2024-09-03 DOI:10.3390/coatings14091132

Xiangyu Wei, Tengfei Sun, Kuai Zhang, Yungang Li

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引用次数: 0

摘要

铁基金属陶瓷具有耐高温、价格低廉、性能良好等优点。目前，对金属陶瓷的研究大多集中在宏观性能的测量和光学显微表征方面，而对界面结构的微观研究较少。本文基于密度泛函理论（DFT），研究了 Fe/Al2O3 界面的稳定性，并探讨了不同端部组合的稳定性差异和界面形成机理。通过计算表面能、附着功、界面能、态密度、电荷密度、差电荷密度等，得出 O 端界面的稳定性大于 Al 端界面。这对制备 Fe/Al2O3 金属陶瓷材料具有一定的指导作用。

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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Study on the Stability of Fe/Al2O3 Interface in Metal-Based Cermets Using Thermodynamic Modeling

Iron-based cermet has the advantages of high-temperature resistance, low price, good performance, and so on. At present, most of the studies on cermets are focused on the measurement of macroscopic properties and optical microscopic characterization, while there are few microscopic studies on the interface structure. In this paper, based on density functional theory (DFT), the stability of the Fe/Al2O3 interface is studied, and the stability difference and interface formation mechanism of different end combinations are investigated. By calculating the surface energy, adhesion work, interface energy, density of states, charge density, differential charge density, and so on, it was concluded that the stability of the O-terminal interface was greater than that of the Al interface. It has a certain guiding role in the preparation of Fe/Al2O3 cermet materials.

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来源期刊

Coatings Materials Science-Surfaces, Coatings and Films

CiteScore

5.00

自引率

11.80%

发文量

1657

审稿时长

1.4 months

期刊介绍： Coatings is an international, peer-reviewed open access journal of coatings and surface engineering. It publishes reviews, research articles, communications and technical notes. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. There is no restriction on the length of the papers. Full experimental and/or methodical details must be provided. There are, in addition, unique features of this journal: * manuscripts regarding research proposals and research ideas will be particularly welcomed * electronic files or software regarding the full details of the calculation and experimental procedure - if unable to be published in a normal way - can be deposited as supplementary material