Insight into interfacial structure and bonding nature of diamond(001)/Cr3C2(001) interface

Abstract

By using the first-principle calculations, the work of adhesion, interfacial atomic and electronic structure, and bonding nature of diamond(001)/Cr3C2(001) interface have been investigated. Two diamond(001)/Cr3C2(001) interface models were calculated to clarify the influence of interfacial configuration on the interface stability and adhesion strength. The more stable interface configuration retains certain structure characteristics of its bulk counterparts, yielding the larger work of adhesion (3.54 J/m2) and the smaller interfacial distance (1.62 Å). The interfacial bonding nature and electronic properties of the two diamond(001)/Cr3C2(001) interface models (Model I and Model II) have been systematically investigated by the charge density, charge density difference and partial density of states (PDOS). The results show that the interfacial bonding characteristics of both Model I and Model II are a mixture of covalent and ionic bonds. The PDOS of interfacial atoms of Model II are similar to those of its homologous bulks, indicating that the interfacial electronic transition of Model II is smooth. Moreover, the Model II interface has a stronger hybridization between interfacial C 2p state in diamond (001) side and C 2p or Cr 3d states in Cr3C2 (001) side, which further interprets the reason why Model II has higher interfacial stability than Model I.