Study on the bonding properties of ZrB2 (0001)/ZrC (111) interface via first-principles calculations

The bonding properties of ZrB2 (0001)/ZrC (111) interfaces were studied via the method of first-principles calculations. Firstly, eight kinds of interfaces with different terminations and stacking sequences were constructed. Then, bonding strength of interface was evaluated by work of separation (Wsep). It is found that ZrB2 Bterminated/ZrC Zr-terminated and ZrB2 Zr-terminated/ZrC C-terminated interfaces have very large Wsep values of 9.12 J/m2 and 10.06 J/m2. The natures of bonds were analyzed through the methods of charge density difference, Mulliken population and partial density of states. The results show that B-Zr and Zr-C bonds formed at interface are mainly ionic, and also with some content of covalent, which are similar to the B-Zr and Zr-C bonds inside the bulk ZrB2 and ZrC. The strong B-Zr and Zr-C bonds contribute to the high bonding strength of ZrB2/ ZrC interface.

Automated summary

The study on the ZrB2/ZrC interfaces revealed that the bonding strength is influenced by the termination and stacking sequence. The B-Zr and Zr-C bonds at the interface are mainly ionic with some covalent character, contributing to the high bonding strength.