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Hardening tungsten carbide by alloying elements with high work function.

Hao Lu¹, Chong Zhao¹, Haibin Wang¹

¹College of Materials Science and Engineering, Key Laboratory of Advanced Functional Materials, Education Ministry of China, Beijing University of Technology, Beijing, 100124, People's Republic of China.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials

|August 25, 2020

Summary

This summary is machine-generated.

Researchers developed a new method to create superhard materials. Alloying tungsten carbide with rhenium significantly enhances its hardness and modulus, offering a new pathway for designing advanced materials.

Keywords:

electronic structure first-principles calculation tungsten carbide work function

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Area of Science:

Materials Science
Solid State Physics
Computational Materials Science

Background:

Superhard materials are crucial for various industrial applications.
Refractory and transition metal carbides are known for their high hardness.
Developing novel superhard materials requires efficient design methodologies.

Purpose of the Study:

To investigate the electronic and mechanical properties of tungsten carbide-based compounds using first-principles calculations.
To identify alloying strategies for enhancing the hardness of tungsten carbide.
To propose a new methodology for designing superhard materials based on electronic properties.

Main Methods:

First-principles calculations were employed to analyze electronic structures and mechanical properties.
Tungsten carbide was alloyed with rhenium (Re) based on computational predictions.
Experimental synthesis and characterization of the rhenium-alloyed tungsten carbide were performed.

Main Results:

Calculations showed that alloying elements with high work functions can enhance tungsten carbide hardness by tailoring Fermi level and electron density.
Rhenium-alloyed tungsten carbide exhibited a 31% increase in Young's modulus and a 44% increase in hardness compared to pure tungsten carbide.
The study validated work function as a guiding parameter for designing superhard materials.

Conclusions:

A novel methodology for designing superhard materials based on electronic properties, specifically work function, was established.
Rhenium alloying is an effective strategy to significantly improve the mechanical properties of tungsten carbide.
This research provides a feasible electronic-based approach for the discovery of new superhard materials.