First-Principles Calculations of Y-Si-O Nanoclusters and Effect of Si on Microstructure and Mechanical Properties of 12Cr ODS Steel in Vacuum Sintering System

Abstract

High density of thermally stable Y-Si-O nanoparticles dispersed in the Fe matrix play a primary role in oxide dispersion strengthened (ODS) steel. In this study, the binding energies of solutes Y, O and Si with vacancies have been calculated in the framework of first-principles density functional theory. According to the calculations, any two solutes of Y, O and Si bound with each other strongly in the second nearest neighboring (NN) sites while not in 1NN. A vacancy (v) bounds strongly with Y and O in 1NN site. The binding sequence of solutes with v followed O-v → Y-v → Si-v, and the affinity of Y, Si and v with O followed O-Y → O-v → O-Si. The nucleation mechanism of Y-O-Si nanoclusters was determined, which gave the feasibility of adding Si to ODS steels. The core (consisting of Si and O)-shell (enriched Fe and Cr) structure of the microparticles was found in ODS steels containing Si, fabricated by mechanical alloying (MA) and vacuum sintering. Moreover the nanoparticles of monoclinic cubic Y2O3, Y2SiO5 and Y2Si2O7 with sizes of 5~12 nm were observed in ODS steel. Si reduced the sintering temperature by maximizing densities and mechanical properties at a lower sintering temperature. The steel with 3 wt% Si was sintered at 1280 °C, exhibiting the best comprehensive mechanical properties. The tensile strength, hardness and relative density were 1025 MPa, 442.44 HV and 95.3%, respectively.