Effects of B on the Segregation Behavior of Mo at the Fe–Cr(111)/Cr2O3(0001) Interface: A First-Principles Study

Abstract

The addition of B can inhibit the precipitation of σ phases at the grain boundary to improve the hot workability and corrosion resistance for super austenitic stainless steel with high Cr and Mo content. This study focused on the interaction between B and Mo at the Fe–Cr(111)/Cr2O3(0001) interface and its effect on interfacial adhesion by employing the first-principles method, especially the effect of B on the segregation behavior of Mo. The most stable O-terminated Fe/Cr2O3 interface was chosen as the basic configuration. The segregation energy and the work of separation were calculated for the metal/chromia interface with Fe–Cr as the substrate. It has been demonstrated that B can promote the diffusion of Mo atoms into the oxide layer to increase the content of Mo in the passive film. In addition, the interfacial adhesion is higher at the most segregated sites. However, it is more difficult for two or more Mo atoms than a single Mo atom to diffuse into the oxide part with the effect of B, indicating that B can only improve the Mo content of the passive film to a small extent. The electronic properties were also further discussed to analyze the interactions and the binding characters between doped atoms and their surrounding atoms and to explain the underlying reasons for the variation of interfacial adhesion.

Impact toughness and wear resistance of different equivalent ratios of 316 L and 2Cr13 by laser melting deposition on Q235 steel

“…The enrichment of chromium and molybdenum at the boundary between the two cladding layers can be attributed to the preferential migration of these elements toward the solid-liquid interface during the laser melting deposition process. This phenomenon is due to the high surface activity of chromium and molybdenum, which makes them more likely to move toward the liquid phase [25,26].…”

“…The grain size is increased with laser power and decreased with scan speed, and the hardness is increased with the power and speed. Many research teams have recently disclosed using alloys to safeguard metallic surfaces from wear [21][22][23][24][25][26]. Based on some of their research, maintaining or even heightening impact toughness may seem sensible while concurrently augmenting hardness.…”

First-Principles Study on the Electronic and Mechanical Properties of the Cr(001)/Al(001) Structure

“…The interfaces of complex structures, such as Cr 2 O 3 , have been recently examined via simulations. However, owing to the requirement of a large number of atoms for modeling, these studies have been limited to analyzing characteristics such as electronic structure, bond strength, and atomic diffusion. − Therefore, the objective of the present study was to establish an ideal junction between bcc Cr and face-centered cubic (fcc) Al and subsequently analyze the relevant characteristics. In addition, owing to crystal symmetry, the junction between bcc and fcc can form structures of bcc(001)/fcc(001) and bcc(110)/fcc(111).…”