The Influence of Different Vacancies on Zr(0001)/Sic Close-Packed Interface Performance: A First-Principles Study

Abstract

The first-principles were employed to investigate the structure, adhesion, and tensile properties of the Zr(0001)/SiC close-packed interface with different vacancies. From the perspective of vacancy formation energy, SiC coating is beneficial for enhancing the irradiation resistance of Zr cladding. When vacancies are present, except for the Zr2 and Zr3 vacancies, introducing other vacancies reduces the stability of Zr/SiC interfaces. The C-terminated interface is more stable than the Si-terminated interface. Through electronic structure analysis, vacancies at the interface primarily reduce the number of bonds between Zr and SiC, thereby decreasing the interface stability. Vacancies on the side of SiC indirectly alter the strength or quantity of covalent (bonding or anti-bonding) and ionic bonds at the interface, thus intricately lowering the interface stability. In tensile tests, the cleavage of all interfaces with vacancies still occurs on the side of Zr. The presence of vacancies at the interface and on the Zr side leads to electron depletion between Zr-Zr, weakening the metallic bonds, and ultimately reducing the ideal strength and ductility of the interfaces. The present study offers a novel perspective from the standpoint of bonding mechanisms, providing good insights into the effects of different vacancies on the performance of Zr/SiC interfaces.

Keywords: First-principles, Vacancy, Metal/ceramic interface, Electronic properties, Tensile simulation