Effect of interstitial nitrogen in Fe18Cr6Mn8 austenitic alloys from density functional theory

Analysis of the effects of alloying with Si and Cr on the properties of manganese austenite based on AB INITIO modelling

“…However, the cited work disregarded the issue of modeling the introduction solutions involving elements such as carbon and nitrogen. Determining the effect of dissolved nitrogen on the crystalline structure and elasticity characteristics of manganese-chromium austenite of the Fe 18 Cr 6 Mn 8 formulation by modeling with the use of DFT is reported in paper [15]. Austenite with different carbon content was modeled in study [16]; it was represented in the form of 5×5×5 supercells based on an FCC cell.…”

“…Determination of the yield strength of high-manganese steels alloyed with Al on the basis of a model that included the DFT calculations of the contribution of short-range ordering energy was carried out in [18]. In contrast to works [15,16], instead of superlattices, the simulation was performed on the basis of calculating the energy of clusters with an FCC lattice and the octahedral pore filled with carbon in the center. The number and configuration of the atom arrangement resulted from searching for crystalline structures with the lowest ordering energy.…”

Structural Properties and Phase Stability of Primary Y Phase (Ti2SC) in Ti-Stabilized Stainless Steel from Experiments and First Principles

“…Stainless steels are the most common construction materials used by the petrochemical, chemical, and fertilizer industries as well as power plants (especially in nuclear and solar power plants). Stainless steels are selected mainly for a good combination of mechanical, oxidation and corrosion resistance properties [1,2,3,4]. AISI 321, a stabilized stainless steel containing Ti, has potential applications as heat exchangers in nuclear power plants because of its relatively moderate mechanical strength, impact toughness (even at low temperatures), and excellent resistance to corrosion and oxidation [4,5,6,7].…”