Structural and chemical contributions on solubility of silicon and carbon in ferrite studied by first-principles calculations

Solubility of Si and C in ferrite was investigated using the supercell approach within the density functional theory. The heat of solution H-S at dilute limit was concluded by the extrapolation procedure based on the achieved HS for various supercells. The analysis of structural contribution H-SC and chemical contribution H-CC on the heat of solutionwas performed to reveal the essence for solubility limits of Si and C. The bonds characteristic around solute atom was qualitatively investigated by electronic structures discussion and quantitatively estimated using the Mulliken charge analysis. (C) 2016 Elsevier B.V. All rights reserved.