The Effects of Co and W on Structural Stability and Mechanical Properties of Austenitic Heat-Resistant Steel Sanicro 25: A First-Principle Study

Abstract

Sanicro 25 austenitic heat-resistant steel is expected to be used in superheaters and reheaters for ultra-supercritical power plants above 600 °C due to its excellent structural stability and high temperature mechanical properties. In this paper, the effects of Co and W on the structural stability, thermodynamic stability and mechanical properties of Sanicro 25 steel are analyzed by calculating the formation energy, binding energy, Gibbs free energy, elastic constant, Peierls stress and generalized stacking fault energy (GSFE) with first-principles calculation method. By calculating the formation energy, binding energy and Gibbs free energy, it concludes that alloying elements Co and W in Sanicro 25 steel can improve the structural stability and thermodynamic stability. It indicates that W and a small amount of Co can improve the plasticity and ductility of Sanicro 25 steel by calculating the bulk modulus (B), shear modulus (G), Young’s modulus (E), the B/G ratio, Poisson’s ratio and Peierls stress. It is found that when Co and W are far from the stacking fault region, it will promote the formation of partial dislocations and twins in the system, thereby improving its plastic deformation ability and mechanical properties.