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摘要:
There is intensive searching for superhard materials in both theoretical and experimental studies. Refractory and transition metal carbides are typical materials with high hardness. In this study, first-principles calculations were performed first to analyze the electronic structures and mechanical properties of the tungsten-carbide-based compounds. The results indicated that tungsten carbide could be hardened by alloying elements with high work functions to tailor the Fermi level and electron density. Guided by the calculations, a new type of tungsten carbide alloyed with Re was synthesized. The Young's modulus and hardness of the Re-alloyed tungsten carbide are increased by 31% and 44%, respectively, as compared with those of tungsten carbide. This study provides a new methodology to design superhard materials on a feasible electronic base using work function as a simple guiding parameter.
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来源 :
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
年份: 2019
卷: 75
页码: 994-1002
1 . 9 0 0
JCR@2022
ESI学科: CHEMISTRY;
ESI高被引阀值:166
JCR分区:3