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Screening methods of transition metal doping elements which can improve hardness of cemented carbide

A transition metal element and cemented carbide technology, which is applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problems of long time consumption and low efficiency, and achieve the effect of saving experimental time.

Inactive Publication Date: 2019-02-01
UNIV OF SCI & TECH BEIJING
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  • Abstract
  • Description
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  • Application Information

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Problems solved by technology

However, compared with the traditional trial-and-error research, the research on different element doping, different content and structure is time-consuming and inefficient, and a lot of improvement work needs to be done on this basis

Method used

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  • Screening methods of transition metal doping elements which can improve hardness of cemented carbide
  • Screening methods of transition metal doping elements which can improve hardness of cemented carbide
  • Screening methods of transition metal doping elements which can improve hardness of cemented carbide

Examples

Experimental program
Comparison scheme
Effect test

Embodiment

[0052] Mn-doped WCoB ternary boride structure with a doping content of 16.7 atom%, which is illustrated in the accompanying drawings.

[0053] 1. Build the model

[0054] a. Check the relevant literature to determine the lattice parameters of the WCoB ternary boride, the unit cell has 12 atoms.

[0055] b. Use Mn atoms to replace Co atoms, the substitution positions are 6, 7, and the corresponding doping content is 16.7 atom%.

[0056] 2. Computational Simulation

[0057] a. Carry out structural optimization, select a 4*8*4 k-point network, and a cut-off energy of 550eV.

[0058] b. Calculate electronic properties and mechanical constants on this basis, including density of state, differential charge density, population number, etc.

[0059] 3. Result processing and analysis

[0060] a. Hardness calculation

[0061] There are many kinds of hardness models for constructing the relationship between microscopic and macroscopic hardness. The initial hardness model was propose...

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Abstract

The invention relates to the design and development research field of ternary boride cemented carbide, A method for screen transition metal doping element capable of improving hardness of cemented carbide is provided, By using the first principle simulation method based on density functional theory, Structural models of WCoB, MoCoB, Mo2FeB2, Mo2NiB2 were optimized, and different contents of transition metal elements were doped to optimize the structure. The structure parameters, mechanical properties and electronic structure before and after doping were analyzed, and the hardness model was used to calculate and analyze. By analyzing the structural parameters and using various hardness models, the variation trend of hardness is analyzed comprehensively. Using Origin software, valence bond theory and band theory to draw charge density diagram, density of states diagram and so on, analyze the trend of covalence change and hardness change. The invention provides direct theoretical guidancefor the material design of the ternary boride cemented carbide, shortens the research and development period and reduces the research and development cost.

Description

technical field [0001] The invention relates to the design, development and research field of ternary boride cemented carbide. A method for improving the hardness of cemented carbide by doping transition metal elements is designed by first-principles calculation. Background technique [0002] The dilemma faced by the development of tungsten-containing cemented carbide is mainly the dilemma of tungsten resources. Tungsten has excellent characteristics and its content in the earth's crust is relatively rare, so people usually call it a strategic metal. Therefore, in the face of increasingly scarce tungsten and cobalt resources, it is imperative to build a resource-saving society and maintain the sustainable development of the cemented carbide industry. Alloy, and continue to accelerate the pace of industrialization of these tungsten-free cemented carbide. In the 1980s, Japan's Toyo kohan company developed a new process called boronation reaction liquid phase sintering method...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG06F30/20
Inventor 尹海清张桐
Owner UNIV OF SCI & TECH BEIJING
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