石墨烯缺陷对于石墨烯/铜复合界面结合能力的影响第一性原理计算

丁璨; 孙乾坤; 袁召; 任思源

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石墨烯缺陷对于石墨烯/铜复合界面结合能力的影响第一性原理计算

先进电工材料 | 更新时间：2026-01-12

- 石墨烯缺陷对于石墨烯/铜复合界面结合能力的影响第一性原理计算
- First-Principles Calculations of The Effect of Graphene Defects on The Interfacial Bonding Ability of Graphene/Copper Composites
- 默认刊物名称 2026年
- 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：
  
  丁璨(1982—)，男，博士，讲师，主要从事高压开关电器的实验、仿真及理论计算。(E-mail：dingcan@ctgu.edu.cn)。
  孙乾坤(2000—), 男，硕士研究生，主要研究方向为电气工程新型材料。(E-mail：sunqiankun@ctgu.edu.cn)。
- 基金信息：
  
  国家自然科学基金(52177143)
- DOI：
  中图分类号：
- 收稿：2024-12-03，
  
  修回：2024-12-31，
  
  录用：2025-01-09，
- 稿件说明：
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丁璨, 孙乾坤, 袁召, 等. 石墨烯缺陷对于石墨烯/铜复合界面结合能力的影响第一性原理计算[J/OL]. 默认刊物名称, 2026.

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.
丁璨, 孙乾坤, 袁召, 等. 石墨烯缺陷对于石墨烯/铜复合界面结合能力的影响第一性原理计算[J/OL]. 默认刊物名称, 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

王黎明 , 朱林英 , 陈伸干 , 等 . 网络铜结构对石墨/铜复合材料组织及性能的影响 [J ] . 炭素技术 , 2019 , 38 ( 01 ): 1 - 6 .

WANG Liming , ZHU Linying , CHEN Shengan , et al . The influence of network copper structure on the microstructure and properties of graphite/copper composite materials [J ] . Carbon Technology , 2019 , 38 ( 01 ): 1 - 6 .

韩智云 , 王梦溪 , 任瀚文 , 等 . 石墨烯/铜钨合金触头电弧烧蚀的固–液相变动力学模拟与烧蚀程度微观表征 [J ] . 中国电机工程学报 , 2023 , 43 ( 21 ): 8490 - 8502 .

HAN Zhiyun , WANG Mengxi , REN Hanwen , et al . Solid liquid phase transition dynamic simulation and microscopic characterization of arc ablation degree of graphene/copper tungsten alloy contacts [J ] . Chinese Journal of Electrical Engineering , 2023 , 43 ( 21 ): 8490 - 8502 .

张桂飞 , 周旭峰 , 刘兆平 , 等 . 石墨烯增强铜基复合材料的挑战及其对策 [J ] . 稀有金属 , 2022 , 46 ( 07 ): 946 - 953 .

ZHANG Guifei , ZHOU Xufeng , LIU Zhaoping , et al . Challenges and Countermeasures of Graphene Reinforced Copper Based Composites [J ] . Rare Metals , 2022 , 46 ( 07 ): 946 - 953 .

鲜勇 , 陈德平 , 廖婷婷 , 等 . 钛对石墨烯增强铜基复合材料耐磨性的影响 [J ] . 钢铁钒钛 , 2020 , 41 ( 04 ): 36 - 40 .

XIAN Yong , CHEN Deping , LIAO Tingting , et al . The effect of titanium on the wear resistance of graphene reinforced copper based composites [J ] . Steel Vanadium Titanium , 2020 , 41 ( 04 ): 36 - 40 .

王钒 . 石墨烯/铜复合材料的界面改性及力学性能研究 [D ] . 兰州交通大学 , 2019 .

WANG Fan . Study on Interface Modification and Mechanical Properties of Graphene/Copper Composite Materials [D ] . Lanzhou Jiaotong University , 2019 .

徐祥 . 石墨烯增强铜基复合材料力电性能研究 [D ] . 昆明理工大学 , 2019 .

XU Xiang . Study on the electromechanical properties of graphene reinforced copper based composites [D ] . Kunming University of Science and Technology , 2019 .

黄梦媛 . 缺陷石墨烯/MoS2异质结储镁的第一性原理研究 [D ] . 中国矿业大学 , 2023 .

HUANG Mengyuan . First principles study on defect graphene/MoS2 heterojunction for magnesium storage [D ] . China University of Mining and Technology , 2023 .

曾发兵 , 张月星 , 张平 . 还原氧化石墨烯/铜复合热界面材料的实验研究 [J ] . 桂林电子科技大学学报 , 2023 , 43 ( 04 ): 340 - 344 .

ZENG Fabing , ZHANG Yuexing , ZHANG Ping . Experimental study on reduced graphene oxide/copper composite thermal interface material [J ] . Journal of Guilin University of Electronic Science and Technology , 2023 , 43 ( 04 ): 340 - 344 .

蒋宇乾 , 张翔 , 赵乃勤 , 等 . 石墨烯增强铜基复合材料的界面调控及其性能研究进展 [J ] . 中国材料进展 , 2023 , 42 ( 12 ): 959 - 973+984 .

JIANG Yuqian , ZHANG Xiang , ZHAO Naiqin , et al . Research progress on interface control and properties of graphene reinforced copper based composites [J ] . China Materials Progress , 2023 , 42 ( 12 ): 959 - 973+984 .

谢钥 , 秦雪芳 , 邵志刚 , 等 . 基于第一性原理计算Stone-Wales石墨烯的光学性质 [J ] . 华南师范大学学报(自然科学版) , 2022 , 54 ( 02 ): 13 - 17 .

XIE Yao , QIN Xuefang , SHAO Zhigang , et al . First principles calculations of optical properties of Stone Wales graphene [J ] . Journal of South China Normal University(Natural Science Edition) , 2022 , 54 ( 02 ): 13 - 17 .

张一凡 , 梁宇 , 刘永琪 , 等 . 石墨烯增强铜基复合材料显微组织和性能的研究 [J ] . 铸造技术 , 2024 , 45 ( 01 ): 88 - 93 .

ZHANG Yifan , LIANG Yu , LIU Yongqi , et al . Study on the microstructure and properties of graphene reinforced copper based composites [J ] . Casting Technology , 2024 , 45 ( 01 ): 88 - 93 .

朱雁风 . 铜包覆Ti2AlC增强铜基复合材料的制备及性能 [J ] . 材料热处理学报 , 2023 , 44 ( 10 ): 51 - 58 .

ZHU Yanfeng . Preparation and Properties of Copper Coated Ti2AlC Reinforced Copper Matrix Composites [J ] . Journal of Materials Heat Treatment , 2023 , 44 ( 10 ): 51 - 58 .

刘双娟 , 王海静 , 郭靖 , 等 . 电沉积法制备石墨烯纸-金属复合材料的初步研究 [J ] . 电化学 , 2021 , 27 ( 04 ): 396 - 404 .

LIU Shuangjuan , WANG Haijing , Guo Jing , et al . Preliminary study on the preparation of graphene paper metal composite materials by electrodeposition method [J ] . Electrochemistry , 2021 , 27 ( 04 ): 396 - 404 .

邹泽玉 . 过渡金属掺杂的石墨烯铜基复合材料第一性原理计算及性能研究 [D ] . 湖南大学 , 2020 .

ZOU Zeyu . First principles calculations and performance studies of graphene copper based composites doped with transition metals [D ] . Hunan University , 2020 .

肖文凯 , 穆迪琨祺 , 翟显 , 等 . 石墨烯强化CuCr25合金的制备与性能 [J ] . 稀有金属材料与工程 , 2017 , 46 ( 12 ): 3862 - 3867 .

XIAO Wenkai , MOODY Kunqi , ZHAI Xian , et al . Preparation and Properties of Graphene Reinforced CuCr25 Alloy [J ] . Rare Metal Materials and Engineering , 2017 , 46 ( 12 ): 3862 - 3867 .

刘凯 , 姚培建 , 张石松 , 等 . CuCr触头激光选区熔化3D打印技术研究进展 [J ] . 电工材料 , 2020 , ( 05 ): 3 - 6 .

LIU Kai , YAO Peijian , ZHANG Shisong , et al . Research progress on CuCr contact laser selective melting 3D printing technology [J ] . Electrical Materials , 2020 , ( 05 ): 3 - 6 .

刘爽 . 氧化石墨烯增强Cu/0.5CeO230Cr电触头材料的制备与性能 [D ] . 河南科技大学 , 2022 .

LIU Shuang . Preparation and Properties of Graphene Oxide Reinforced Cu/0.5CeO230Cr Electrical Contact Materials [D ] . Henan University of Science and Technology , 2022 .

张欣 . 石墨烯/金属材料（铝、铜、镍、钴、钛）界面结合的第一原理研究 [D ] . 中国科学技术大学 , 2021 .

ZHANG Xin . First principles study on the interface bonding of graphene/metal materials(aluminum, copper, nickel, cobalt, titanium) [D ] . University of Science and Technology of China , 2021 .

韩金江 , 陈冰威 , 路朋献 , 等 . 金刚石/铜（银、碳化钛）界面性质的第一性原理计算 [J ] . 金刚石与磨料磨具工程 , 2022 , 42 ( 05 ): 535 - 542 .

HAN Jinjiang , CHEN Bingwei , LU Pengxian , et al . First principles calculations of interface properties between diamond/copper(silver, titanium carbide) [J ] . Diamond and Abrasive Tools Engineering , 2022 , 42 ( 05 ): 535 - 542 .

唐志翔 . 高强高导铜银合金组织与性能研究 [D ] . 重庆大学 , 2021 .

TANG Zhixiang . Research on the microstructure and properties of high-strength and high conductivity copper silver alloy [D ] . Chongqing University , 2021 .

赵千 . 基于第一性原理研究Cu、Ni负载石墨烯的结合强度与电性能 [D ] . 西安理工大学 , 2022 .

ZHAO Qian . First principles study on the bonding strength and electrical properties of Cu and Ni loaded graphene [D ] . Xi'an University of Technology , 2022 .

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