On Agreement of Experimental Data and Calculated Results in Grain Boundary Segregation

There are two sources of quantitative data on grain boundary segregation: careful experimental results and calculated data. These values can be compared in various ways. Here we show a comparison average concentrations silicon, vanadium, tin at the boundaries bcc iron determined three ways: (i) basis calculations segregation energy for individual sites; (ii) experimentally; (iii) using phenomenological prediction selected systems characterized by satisfactory solid solubility segregant bulk. We found very good agreement between these approaches all segregants. The clearly indispensable role so-called ‘anti-segregation sites’ determination concentration as well importance entropy consequently, entropy-dominated segregation.