Structure, Bonding, and Adhesion of Materials Interfaces With Density Functional Theory: Cr/Fe, SiC/Fe, MoSi2/Ni; Conference paper

摘要

SiC/Fe and MoSi2/Ni interfaces are investigated using first principles calculations in order to determine the structure of the interfaces and calculate ideal adhesion energies. As a baseline for comparison, calculations were also performed on the Cr/Fe interface, which shows strong adhesion, even stronger than the intrinsic adhesion of Fe. Both ceramic/metal interfaces show good adhesion. Evidence of Si-Fe and Si-Ni covalent bonding is seen at the respective interfaces.