Theoretical understanding of atomic and electronic structures of the ZrC(111)/Cu(111) interface

Abstract A detailed theoretical investigation of the atomic structure and electronic properties of ZrC(111)/Cu(111) interfaces was carried out by means of first-principles calculations based on density functional theory. The ZrC (111) surfaces were constructed by two types of surface models, denoted as Zr-termination and C-termination, respectively. The non-stoichiometric surface energy was applied to determine the stability of ZrC (111), which proves the C-termination ZrC (111) surface is more reactive than that of Zr-termination in the entire range of the ( μ C − μ C bulk ). The research shows that the C-termination interface has the smaller interfacial separation and the larger ideal work of adhesion. The interface energies of both termination interfaces were evaluated and it is confirmed that C-termination ZrC (111) surface is more preferable to join with Cu (111) surface. Analysis of electronic structure reveals that the dominant interfacial bonding is the Cu Zr covalent bond and Cu C covalent bond for the Zr-termination and C-termination ZrC(111)/Cu(111) interface, respectively.