Revealing the adhesion strength and electronic properties of Ti3SiC2/Cu interface in Ti3SiC2 reinforced Cu-based composite by a first-principles study

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 Delta mu(Ti), while the Ti2(C)- and Ti1(C)-termed surfaces have the lowest surface energy in the poor and rich Delta mu(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/m(2), while the Ti2(C)-fcc-Cu interface has the lowest interfacial energy with the value of -4.48 similar to-1.03 J/m(2). 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 C-Cu covalent bonding, respectively. Our studied results could help to understand the interfacial strengthening mechanism between Ti3SiC2 and Cu matrix.

Automated summary

This study investigated the structural properties and bonding characteristics of the Ti3SiC2(001)/Cu(111) interface in TRCCs through first-principles calculations. The results showed that the Ti2(C)-termed Ti3SiC2(001) surface is the most stable, while the Ti- and Si-termed interfaces have comparable adhesion strength. Additionally, the C(Ti1)-fcc-Cu interface exhibited the maximum adhesion strength.