Ti₃SiC₂ reinforced Cu-based composites (TRCCs) are regarded as a promising electrical contact material. The adhesion strength between Ti₃SiC₂ and Cu matrix is determined by the interfacial properties of TRCCs. In this work, the structural properties and bonding characteristics of Ti₃SiC₂(001)/Cu(111) interface in the TRCCs were investigated by the first-principles calculations. Twenty-four types of interface models were taken into account, and their work of adhesion (W_ad), interfacial energy and electronic properties were discussed. The results indicate that the Ti2(C)-termed Ti₃SiC₂(001) is the most stable in the entire range of Δμ_Ti, while the Ti2(C)- and Ti1(C)-termed surfaces have the lowest surface energy in the poor and rich Δμ_C, respectively. Among all the interfacial models, the Ti- and Si-termed interfaces with the same terminations have the comparable W_ad, and the C(Ti1)-fcc-Cu interface has the maximum adhesion strength with the W_ad of 6.27 J/m², while the Ti2(C)-fcc-Cu interface has the lowest interfacial energy with the value of −4.48 ∼−1.03 J/m². The analysis of electronic properties shows that the adhesion strength of Ti-, Si-and C-termed interfaces is primarily contributed by Ti-Cu metallic bonding, Si-Cu covalent bonding and CCu covalent bonding, respectively. Our studied results could help to understand the interfacial strengthening mechanism between Ti₃SiC₂ and Cu matrix.

Ti ₃ SiC ₂增强的铜基复合材料（TRCCs）被认为是一种很有前途的电接触材料。Ti ₃ SiC ₂与Cu基体之间的粘附强度由TRCCs的界面性质决定。在这项工作中，通过第一性原理计算研究了 TRCC 中Ti ₃ SiC ₂ (001)/Cu(111) 界面的结构特性和结合特性。考虑了 24 种类型的界面模型，并讨论了它们的粘附功 ( W _ad )、界面能和电子特性。结果表明，Ti2(C)-termed Ti ₃ SiC ₂(001) 在整个Δμ _Ti范围内最稳定，而Ti2(C)-和Ti1(C)-表面分别在贫Δμ _C和富Δμ _{C 中}具有最低的表面能。在所有界面模型中，具有相同终端的Ti-和Si-termed 界面具有相当的W _ad，C(Ti1)-fcc-Cu 界面具有最大的粘附强度，W _ad为6.27 J/m ² , 而 Ti2(C)-fcc-Cu 界面的界面能最低，值为 -4.48 ∼-1.03 J/m ². 电子特性分析表明，Ti-、Si-和C-项界面的粘附强度主要分别由Ti-Cu金属键、Si-Cu共价键和C-Cu共价键贡献。我们的研究结果有助于理解 Ti ₃ SiC ₂与 Cu 基体之间的界面强化机制。