Modeling the formation of strong couples in high temperature liquid

Abstract

The study of atomic/molecular level interactions in the liquid state of materials not only helps us to understand the extreme behavior of such complex liquid phases (different from what we observe from ideal systems), but also helps us to analyze and design the advanced materials. For this reason, the model of an ideally associated mixture has been applied to describe the equilibrium state on the example of an Fe-rich corner of the quaternary Fe–Al–N–B system. This model is able to formulate and analyze the state of liquid systems, which are rich in one component and which also have other components that develop strong interactions among each other, leading to the formation of some couples in the system. These couples could be as small as a two-atom structure (such as simple compounds in a metallic system), but they could also become larger up to nanoscale due to higher stoichiometric morphologies that form nanoscale clusters. The solubility of AlN, BN, and N2 gases in the liquid phase of the ternary Fe–Al–N and Fe–B–N systems has been calculated and fitted to experimental results. There is a deviation between our calculated boundary curves fitted with experimental result and those extrapolated curves from the concept of solubility product, which may only be attributed to the misleading concept of solubility product that ignores couple formation in the liquid. Applying this model to the Fe–Al–N–B liquid system, we found that at relatively low boron content (i.e., 20–30ppm) and soluble aluminum content exceeding 250ppm, more than 90% of the steel making practice with nitrogen content (i.e., maximum of 120ppm) is complexed into AlN and BN couples at temperatures falling in the range of 1823–1923K. The model describing the liquid quaternary Fe–Al–N–B system provides us a tool to determine the equilibrium quantity of the considered constituents (free atoms and couples) formed in the liquid, as a function of macroscopic composition and temperature. This algorithm can be used generally for high temperature multicomponent liquid systems, which have the tendency to form strong couples or nanoclusters.