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建立了多组元硬质合金W-C-Co-Ti-Cr-Ta-Nb-N体系热力学及动力学基因库。利用所建立的热力学及扩散动力学基因库,模拟了WC-Ti(C,N)-TaC-Co硬质合金梯度层形成过程,计算所得各相体积分数及组元成分与实验结果相吻合。采用SEM和EDS等方法对不同N气氛下梯度烧结所获得的WC-Ti(C,N)-Co梯度硬质合金进行了合金表面组元成分分布测定,并对样品梯度层的形成进行了模拟,模拟能很好地描述实验结果。基于第一原理计算和实验对广泛应用的三元Ti-Al-N耐磨涂层体系的结构、力学、热力学性质和调幅分解曲线,以及调幅分解析出立方二元氮化物的性能进行了研究。计算结果与已有实验值符合较好,可为高性能硬质合金和多元涂层的开发设计提供理论指导。最后提出了硬质合金及耐磨涂层研发的基因框图。
The thermodynamic and kinetic gene bank of multi-component cemented carbide W-C-Co-Ti-Cr-Ta-Nb-N system was established. The formation process of the WC-Ti (C, N) -TaC-Co cemented carbide gradient layer was simulated by using the established thermodynamic and diffusion kinetic gene bank. The calculated volume fraction and the component of the WC phase were consistent with the experimental results. The composition distribution of the WC-Ti (C, N) -Co gradient cemented carbide obtained by gradient sintering under different N atmospheres was measured by SEM and EDS, and the formation of the sample gradient layer was simulated , The simulation can well describe the experimental results. Based on the first principles calculations and experiments, the structure, mechanical, thermodynamic properties and amplitude modulation decomposition curves of the ternary Ti-Al-N wear-resistant coating system widely used and the performance of the amplitude modulation decomposition of the cubic binary nitride were studied . The calculated results are in good agreement with the existing experimental values, which can provide theoretical guidance for the design and development of high performance cemented carbide and multicomponent coatings. Finally, the gene block diagram of cemented carbide and wear-resistant coating was developed.