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.
Highlights
316L stainless steel is widely used in aerospace, biomedicine, automotive structure, and other fields due to its high wear resistance, corrosion resistance, and ductility [1].it shows poor mechanical properties under high strength and high temperature, limiting its application in the industry [2,3]
The results showed that the interface energy of Mg/TiB2 was greater than that of α-Mg/Mg melt, which was not conducive to heterogeneous nucleation
Bai et al [18] prepared TiC/316L stainless steel by selective laser melting (SLM) and calculated the interface properties of TiC/γ-Fe using first principles, indicating that TiC can promote the heterogeneous nucleation of γ-Fe
Summary
316L stainless steel is widely used in aerospace, biomedicine, automotive structure, and other fields due to its high wear resistance, corrosion resistance, and ductility [1]. The mechanical properties of stainless-steel matrix composites, such as strength, hardness, wear resistance, and thermodynamics, can be effectively improved by adding ceramic reinforcement phase [1,5]. Bai et al [18] prepared TiC/316L stainless steel by SLM and calculated the interface properties of TiC/γ-Fe using first principles, indicating that TiC can promote the heterogeneous nucleation of γ-Fe. It has been common to explore the heterogeneous nucleation potential and grain refinement effects of TiB2 in 316L stainless steel composites through experiments [13,19], the atomic interaction at the interface level is currently not entirely clear. The bulk properties, surface behavior, adhesion work, interface energy, electronic properties of the TiB2 (0001)/γ-Fe (111) were explored by first-principles calculation to reveal interfacial strength and heterogeneous nucleation potential of γ-Fe on TiB2 atoms. The larger the adhesion work is, the smaller the interface distance is, the smaller the interface energy is, and the more stable the interface structure is, when the interfacial energy between TiB2 and γ-Fe is lower than that between γ-Fe and Fe melt, which is beneficial to effective heterogeneous nucleation
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