Adhesion and mechanical properties of Fe/SiC interfaces analyzed at the atomic level: Insight from DFT calculations

IF 5.3 2区材料科学 Q1 MATERIALS SCIENCE, COATINGS & FILMS

Surface & Coatings Technology Pub Date : 2025-02-28 DOI:10.1016/j.surfcoat.2025.131983

Yufei Li , Mingyang Shi , Tao Gao , Changan Chen

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引用次数: 0

Abstract

First-principles calculations were conducted to explore the properties of 3C-SiC/Fe interfaces. C-terminated interface exhibits stronger adhesion to iron due to stronger covalent bonding with carbon atoms compared with the Si-terminated interface. Interfacial electronic structure analysis revealed that the ionic attraction between C and Fe atoms significantly contributes to the interfacial adhesion strength. While the interfaces exhibit a mix of covalent, metallic, and ionic bonds, the ionic component is pivotal in enhancing adhesion. Mechanical property analysis revealed that the ideal strengths for cleavage are comparable across different SiC-Fe configurations. However, SiC coatings can improve the overall strength of the cladding at the expense of its ductility due to the polar covalent bonds that weaken metallic bonding. These findings provide insights for the developing corrosion- and radiation-resistant claddings that effectively combine the strengths of metals and ceramics.

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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.