First-Principles Calculations of The Effect of Graphene Defects on The Interfacial Bonding Ability of Graphene/Copper Composites

DING Can; SUN Qiankun; YUAN Zhao; REN Siyuan

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First-Principles Calculations of The Effect of Graphene Defects on The Interfacial Bonding Ability of Graphene/Copper Composites

更新时间：2026-01-12

- First-Principles Calculations of The Effect of Graphene Defects on The Interfacial Bonding Ability of Graphene/Copper Composites
- Moren Journal (2026)
- 作者机构：
  
  1.三峡大学电气与新能源学院，宜昌 443002
  2.华中科技大学电气与电子工程学院强电磁工程与新技术国家重点实验室，武汉 430074
- 作者简介：
- 基金信息：
  
  National Natural Science Foundation of China(52177143)
- DOI：
  CLC：
- Received：03 December 2024，
  
  Revised：2024-12-31，
  
  Accepted：09 January 2025，
- 稿件说明：
移动端阅览
DING Can, SUN Qiankun, YUAN Zhao, et al. First-Principles Calculations of The Effect of Graphene Defects on The Interfacial Bonding Ability of Graphene/Copper Composites[J/OL]. Moren Journal, 2026.
DOI：

DING Can, SUN Qiankun, YUAN Zhao, et al. First-Principles Calculations of The Effect of Graphene Defects on The Interfacial Bonding Ability of Graphene/Copper Composites[J/OL]. Moren Journal, 2026. DOI：

摘要

铜材料和铜基复合材料因其优良的性能在电力工业中得到了广泛的应用。石墨烯因其高导电性、高导热性和优良的机械性能，最近已成为改善铜基材料的热门选择。然而，在实际制备中，石墨烯容易出现缺陷。因此使用基于密度泛函理论的第一性原理计算来研究具有不同缺陷的铜/石墨烯复合材料。计算石墨烯缺陷和异质Cr原子对铜/石墨烯复合材料界面结合能力的协同效应。结果表明，引入缺陷后费米能级处的电子数量增多，键级增多，键能增强。此外，引入异质原子Cr增加了结合能的绝对值，提高了缺陷石墨烯/铜结构的稳定性并且使缺陷石墨烯/铜界面模型在费米能级处的电子数增多，提升了复合材料的导电性。

Abstract

Copper materials and copper based composite materials are widely used in the power industry due to their excellent properties. Graphene has recently become a popular choice for improving copper based materials due to its high conductivity

high thermal conductivity

and excellent mechanical properties. However

in actual preparation

graphene is prone to defects. Therefore

first principles calculations based on density functional theory are used to study copper/graphene composites with different defects. Calculate the synergistic effect of graphene defects and heterogeneous Cr atoms on the interfacial bonding ability of copper/graphene composites. The results show that the introduction of defects leads to an increase in the number of electrons at the Fermi level

an increase in bond levels

and an enhancement in bond energy. In addition

the introduction of heterogeneous atom Cr increases the absolute value of the binding energy

improves the stability of the defective graphene/copper structure

and increases the number of electrons at the Fermi level of the defective graphene/copper interface model

thereby enhancing the conductivity of the composite material.

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references

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