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A predictive method for wettability between defect-introduced graphene and metals

A prediction method, graphene technology, applied in design optimization/simulation, special data processing applications, etc., to save time and cost, reduce blindness

Active Publication Date: 2020-03-27
NANCHANG HANGKONG UNIVERSITY
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

At present, there is no specific method for predicting or evaluating the change of graphene wettability due to introduced defects. This application is to establish a fast and effective method for evaluating and predicting the wettability of graphene after introducing defects.

Method used

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  • A predictive method for wettability between defect-introduced graphene and metals
  • A predictive method for wettability between defect-introduced graphene and metals
  • A predictive method for wettability between defect-introduced graphene and metals

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0032] First, determine the defect types that need to be established in the graphene model according to the defect types that can be introduced in the experiment. 13 Then, the structure optimization of the above five structures was carried out to obtain the most stable structure; secondly, the above four graphene models were combined with the Al 13 Cluster combination and structural optimization were performed to obtain 4 sets of data, and the bond energy and structural parameters between the optimized graphene and metal clusters were calculated; finally, the change law of bond energy was determined, and the influence of bond energy change on wettability was determined as The level of wettability between graphene and metals with different defects is introduced for effective prediction and analysis.

[0033] Determine four structural models of defect-free graphene, vacancy-defect graphene, doped Ni-atom-defect graphene, and adsorbed Ni-atom-defect graphene, such as figure 2 ,...

Embodiment 2

[0038]First, determine the type of defects that need to be established in the graphene model according to the types of defects that can be introduced in the experiment. 13 Then, the structure optimization of the above five structures was carried out to obtain the most stable structure; secondly, the above four graphene models were combined with the Cu 13 Cluster combination and structural optimization were performed to obtain 4 sets of data, and the bond energy and structural parameters between the optimized graphene and metal clusters were calculated; finally, the change law of bond energy was determined, and the influence of bond energy change on wettability was determined as The level of wettability between graphene and metals with different defects is introduced for effective prediction and analysis.

[0039] Determine four structural models of defect-free graphene, vacancy-defect graphene, doped Ni-atom-defect graphene, and adsorbed Ni-atom-defect graphene, such as figu...

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Abstract

The present invention is a method for predicting the wettability between graphene and metal with introduced defects. Based on the density functional theory of first principles, the adsorption energy and bond between graphene and metal clusters introduced with different kinds of defects are calculated by calculating. energy, structural changes, and predict the wettability between them. The defects introduced by graphene are mainly point defects, doped Ni defects, and Ni adsorption defects. Calculate them separately from metallic Cu 13 Cluster or Al 13 The adsorption energy, bond energy and structural changes after cluster adsorption, it is found that the introduction of graphene defects can improve the wettability between graphene and metal, especially the wettability between graphene and metal doped with Ni atoms significantly improved. The present invention can also effectively predict and analyze the wettability between the objects introduced with different defects and the metal according to the difference of the introduced defects or the different objects of the introduced defects.

Description

technical field [0001] The invention relates to a method for predicting wettability between graphene with defects introduced and metal, and specifically belongs to the technical field of metal matrix composite materials. Background technique [0002] With the development of the automotive and aerospace fields, especially in the space field, the specific strength, specific modulus, corrosion resistance, electrical and thermal conductivity and other properties of metal matrix composites are required in harsh environments such as ionizing radiation. Traditional ceramics Fiber and granular reinforcements have been unable to meet the material requirements. In recent years, graphene has been considered as the most ideal metal matrix composite reinforcement because of its excellent mechanical and physical properties. [0003] Because the C atom of graphene itself is difficult to form a stable chemical bond with the metal, it is difficult for the graphene added in the metal-based g...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F30/20
CPCG06F30/20
Inventor 李多生李锦锦周贤良洪跃邹伟
Owner NANCHANG HANGKONG UNIVERSITY
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