First-principles calculation of interfacial stability, energy, electronic properties, ideal tensile strength and fracture toughness of SiC/BN interface

作者：Lu, Jie; Guan, Kang^*; Rao, Pinggen^*; Zeng, Qingfeng; Liu, Jiantao; Feng, Zhiqiang

来源：Applied Physics A: Materials Science and Processing , 2021, 127(2): 125.

DOI：10.1007/s00339-021-04289-z

• beta-SiC (111)
• h-BN (0001) interface
• Work of adhesion
• Electronic structure
• Fracture toughness

The interfacial properties and electronic structure of beta -SiC (111)/h-BN (0001), including work of adhesion (W-ad), interface energy, bonding nature, ideal tensile strength and fracture toughness, were investigated using first-principles calculations. Eight interface models, with two different terminations and four stacking sites, were investigated. The beta -SiC (111) slab, with 10 atomic layers, and the h-BN (0001) slab, with two atomic layers, exhibited bulk-like interior features, respectively. The Case II interface, in which the Si atom was located at the center of the B-N bond, had the largest work of adhesion (2.749 J/m(2)), the smallest interfacial distance (2.02 angstrom), the minimum interface energy (0.473 J/m(2)) and, thus, the best stability. The valence electron density and partial density of states indicated that there was a strong chemical and electrical interaction between the two sides of the Case II interface. The electronic structure analysis suggested that the interfacial bonding was mainly attributed to the Si-N ionic interaction and the valence electronic hybridization between Si-sp and B-sp. The ideal tensile strength and fracture toughness of the Case II interface were predicted as 13.26 GPa and 0.68-1.887 MPa center dot m(1/2), respectively.

• 单位
  西北工业大学; 西南交通大学