First-Principles Calculations of The Effect of C and Si Single Doping on The Properties of CuCr-Based Contact Materials

DING Can; GUO Xu; GU Jiajun

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First-Principles Calculations of The Effect of C and Si Single Doping on The Properties of CuCr-Based Contact Materials

更新时间：2026-04-24

- First-Principles Calculations of The Effect of C and Si Single Doping on The Properties of CuCr-Based Contact Materials
- High VoltageApparatus (2026)
- 作者机构：
  
  1.三峡大学电气与新能源学院，宜昌 443002
  2.华中科技大学强电磁技术全国重点实验室，武汉 430074
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Received：03 August 2025，
  
  Revised：2025-10-13，
  
  Accepted：16 October 2025，
- 稿件说明：
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DING Can, GUO Xu, GU Jiajun. First-Principles Calculations of The Effect of C and Si Single Doping on The Properties of CuCr-Based Contact Materials[J/OL]. High VoltageApparatus, 2026.
DOI：

DING Can, GUO Xu, GU Jiajun. First-Principles Calculations of The Effect of C and Si Single Doping on The Properties of CuCr-Based Contact Materials[J/OL]. High VoltageApparatus, 2026. DOI：

摘要

电触头作为断路器核心元件，需具备优良的导电性、力学性能及抗熔焊性。CuCr合金因高强高导被广泛应用，但高温下存在脆性提升等缺陷。本文采用基于密度泛函理论的第一性原理计算，研究3%原子分数的C、Si单掺杂对CuCr基合金性能的影响。通过构建不同Cr浓度的CuCrX(X=C、Si)置换固溶体模型，利用CASTEP软件分析合金晶格参数、热力学稳定性、弹性常数及电子结构等。结果表明：C掺杂显著影响晶格常数，随Cr浓度升高晶格畸变加剧，且显著提升热力学稳定性，但降低弹性模量、增强脆性，其弹性变化利于提升抗熔焊性能；Si掺杂对晶格影响较弱，可提升弹性模量，CuCr₀.₁₆Si₀.₀₃综合弹性强度最优，同时增强脆性以改善抗熔焊性能。电子结构显示，C、Si掺杂均增强导电性，CuCrC理论导电能力更强，在成键特性上，CuCrC杂化作用显著，CuCrSi中Si-Cr杂化提升键能与抗形变能力。本研究为CuCr基触头合金性能优化提供理论依据。

Abstract

As the core components of circuit breaker

electrical contacts need to have excellent electrical conductivity

mechanical properties and anti-melting properties. CuCr alloys are widely used because of high strength and high conductivity

but there are defects such as brittleness enhancement at high temperatures. By constructing a model of CuCrX (X=C

Si) replacement solid solution with different Cr concentrations

the lattice parameters

thermodynamic stability

elastic constants and electronic structure of the alloys were analyzed using CASTEP software. The results show that C doping significantly affects the lattice constant

the lattice distortion increases with the increase of Cr concentration

and significantly improves the thermodynamic stability

but reduces the modulus of elasticity

enhances the brittleness

and its elastic change is favorable to improve the resistance to fusion welding. Si doping has a weak effect on the lattice and enhances the elastic modulus

CuCr₀.₁₆Si₀.₀₃ has the optimal integrated elastic strength

while enhancing brittleness to improve fusion welding resistance. The electronic structure shows that both C and Si doping enhance the electrical conductivity

and the theoretical electrical conductivity of CuCrC is stronger. In terms of bonding characteristics

CuCrC hybridization plays a significant role

and Si-Cr hybridization in CuCrSi enhances the bonding energy and deformation resistance. This study provides a theoretical basis for the optimization of the properties of CuCr-based contact alloys.

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