Ab-initio Study of the Heterostructures Based on Transition Metal Compounds

Abstract

First-principal quantum molecular dynamics calculations showed that the B3-SiC-like interfaces cannot form in TiC(001)/SiC and NbC(001)/SiC heterostructures in contrast to TiN(001)/SiC heterostructure, where this interface form at ~ 700 K. Instead, the amorphous SiC(001 )-like interfacial layers were found. The B1-SiC-like(111) interfacial layers are stable up to 1400 K in all the heterostructures under investigations due to the polarity of the B1-MX(111) structure. In such heterostructures the Si-C bond length is equal to that in 3C-SiC. Based on these results, the formation of the amorphous SiC(001) interfaces in the nanocomposites based on transition metal carbides was explained.