First Principle Study of TiB2 (0001)/γ-Fe (111) Interfacial Strength and Heterogeneous Nucleation

Abstract

TiB2/316L stainless steel composites were prepared by selective laser melting (SLM), and the adhesion work, interface energy and electronic structure of TiB2/γ-Fe interface in TiB2/316L stainless steel composites were investigated to explore the heterogeneous nucleation potential of γ-Fe grains on TiB2 particles using first principles. Six interface models composed of three different stacking positions and two different terminations were established. The B-terminated-top 2 site interface (“B-top 2”) was the most stable because of the largest adhesion work, smallest interfacial distances, and smallest interfacial energy. The difference charge density and partial density of states indicated that a large number of strong Fe-B covalent bonds were formed near the “B-top 2” interface, which increased the stability of interface. Fracture analysis revealed that the bonding strength of the “B-top 2” interface was higher than that of the Fe matrix, and it was difficult to fracture at the interface. The interface energy at the Ti-poor position in the “B-top 2” interface model was smaller than that of the γ-Fe/Fe melt, indicating that TiB2 had strong heterogeneous nucleation potency for γ-Fe.

First‐Principles Study on Interfacial Bonding Characteristics and Tensile Deformation Behavior of Ni (001)/Ni3Al (001) in K418 Superalloy

“…But it is much difficult to achieve quantitative measurement of the interface experimentally. [7] With the development of computing science, first-principles calculation is an important method to characterize interface bonding, which provides a theoretical method to judge the bonding strength between heterogeneous interfaces from the perspective of atoms and electrons without relying on any empirical parameters. [8] At present, first-principles calculation has been intensively applied in the field of material research.…”