First-Principles Study of the Mechanical Properties of (Ti, W)C Solid Solutions

IF 1.2 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Superhard Materials Pub Date : 2026-09-09 DOI:10.3103/S1063457626040040

O. O. Matviichuk, P. M. Prysyazhnyuk, V. O. Kotsyubynsky, V. V. Tataryn, L. Ya. Ropyak, I. V. Savchuk, V. Z. Turkevych

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Abstract

The phase stability, mechanical properties, and electronic structure of (Ti, W)C solid solutions are computationally investigated, specifically, by density functional theory (DFT) and the cluster expansion method, with a focus on composition variations and their effect on the properties. The results reveal that Ti_0.5W_0.5C exhibits higher thermodynamic stability, whereas intermediate compositions, such as Ti_0.67W_0.33C achieve peak hardness (~33 GPa) due to the synergistic effect of Ti–C covalent and W–C metallic bonds. Electronic structure analysis reveals that the bonds have a hybridized nature, which impart the material with mechanical resilience and thermal stability. The introduction of tungsten exerts a pronounced influence on elastic and vibrational properties, enhances the bulk modulus, and enables the tailored tuning of material properties. These findings provide an important scientific foundation for the design of high-performance materials for application in metal cutting, wear-resistant coatings, and structural components.

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（Ti， W）C固溶体力学性能的第一性原理研究

通过密度泛函理论（DFT）和簇展开方法，对（Ti， W）C固溶体的相稳定性、力学性能和电子结构进行了计算研究，重点研究了组分变化及其对性能的影响。结果表明，Ti0.5W0.5C表现出较高的热力学稳定性，而Ti0.67W0.33C等中间组分由于Ti-C共价键和W-C金属键的协同作用，硬度达到峰值（~33 GPa）。电子结构分析表明，这些键具有杂化性质，使材料具有机械弹性和热稳定性。钨的引入对材料的弹性和振动性能产生了显著的影响，提高了材料的体积模量，并使材料性能的定制化调整成为可能。这些发现为设计应用于金属切削、耐磨涂层和结构部件的高性能材料提供了重要的科学基础。

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

Journal of Superhard Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

1.80

自引率

66.70%

发文量

审稿时长

2 months

期刊介绍： Journal of Superhard Materials presents up-to-date results of basic and applied research on production, properties, and applications of superhard materials and related tools. It publishes the results of fundamental research on physicochemical processes of forming and growth of single-crystal, polycrystalline, and dispersed materials, diamond and diamond-like films; developments of methods for spontaneous and controlled synthesis of superhard materials and methods for static, explosive and epitaxial synthesis. The focus of the journal is large single crystals of synthetic diamonds; elite grinding powders and micron powders of synthetic diamonds and cubic boron nitride; polycrystalline and composite superhard materials based on diamond and cubic boron nitride; diamond and carbide tools for highly efficient metal-working, boring, stone-working, coal mining and geological exploration; articles of ceramic; polishing pastes for high-precision optics; precision lathes for diamond turning; technologies of precise machining of metals, glass, and ceramics. The journal covers all fundamental and technological aspects of synthesis, characterization, properties, devices and applications of these materials. The journal welcomes manuscripts from all countries in the English language.