Computational design of transition metal nitrides (Ti1−xMx)N (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for coatings

IF 1.8 4区材料科学 Q2 MATERIALS SCIENCE, CERAMICS

International Journal of Applied Ceramic Technology Pub Date : 2025-02-05 DOI:10.1111/ijac.15051

Sooah Kyung, Hyokyeong Kim, Jongwook Kwak, Jiwoong Kim

引用次数: 0

Abstract

The development of coatings with high-performance applications such as cutting tools and aerospace fields is essential because high temperatures during machining and processing shorten the lifespan of tools. We investigated the structural information and mechanical properties of (Ti_1-_xM_x)N (0.0625 ≤ x ≤ 0.125) (M = V, Cr, Zr, Nb, Mo, Hf, Ta, and W) using ab initio calculation. We provide specific guidance for enhancing the performance of TiN-based coatings via ab initio calculation. Through this study, we suggest that (Ti_0.875W_0.125)N, which exhibits the highest hardness, is a suitable candidate for cutting tools and aerospace coating materials.

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涂层过渡金属氮化物（Ti1−xMx）N （M = Ti， V, Cr, Zr, Nb, Mo, Hf， Ta和W）的计算设计

由于加工和加工过程中的高温会缩短刀具的使用寿命，因此开发具有高性能应用（如切削工具和航空航天领域）的涂层至关重要。采用从头算法研究了（Ti1-xMx）N(0.0625≤x≤0.125)（M = V, Cr, Zr, Nb, Mo, Hf, Ta， W）的结构信息和力学性能。我们通过从头计算为提高tin基涂层的性能提供了具体的指导。通过本研究，我们认为硬度最高的（Ti0.875W0.125）N是切削刀具和航空航天涂层材料的合适候选材料。

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

International Journal of Applied Ceramic Technology 工程技术-材料科学：硅酸盐

CiteScore

3.90

自引率

9.50%

发文量

280

审稿时长

4.5 months

期刊介绍： The International Journal of Applied Ceramic Technology publishes cutting edge applied research and development work focused on commercialization of engineered ceramics, products and processes. The publication also explores the barriers to commercialization, design and testing, environmental health issues, international standardization activities, databases, and cost models. Designed to get high quality information to end-users quickly, the peer process is led by an editorial board of experts from industry, government, and universities. Each issue focuses on a high-interest, high-impact topic plus includes a range of papers detailing applications of ceramics. Papers on all aspects of applied ceramics are welcome including those in the following areas: Nanotechnology applications; Ceramic Armor; Ceramic and Technology for Energy Applications (e.g., Fuel Cells, Batteries, Solar, Thermoelectric, and HT Superconductors); Ceramic Matrix Composites; Functional Materials; Thermal and Environmental Barrier Coatings; Bioceramic Applications; Green Manufacturing; Ceramic Processing; Glass Technology; Fiber optics; Ceramics in Environmental Applications; Ceramics in Electronic, Photonic and Magnetic Applications;