Highly Disordered Ionic Distribution in α‐Dicalcium Silicate for Structure Relaxation

Abstract Dicalcium silicate, which is found in steelmaking slag for dephosphorization, exists as the hexagonal α phase at high temperatures. The ‐dicalcium silicate forms a solid solution with tricalcium phosphate entire composition range, although reason solubility of phosphorus remains unclear view crystal structure. It has previously been reported that structure consists symmetric arrangement Ca 2+ ions and SiO 4 4− tetrahedra, other polymorphs exhibit asymmetric arrangements. However, because occupation probability each atomic site polymorph not limited to unity, it qualified how these are exactly arranged. In this study, ionic distribution dicalcium was evaluated by first‐principles calculation based on density functional theory (DFT), well molecular dynamics (MD) simulation polarizable ion model optimized DFT calculation. results indicated completely arrangement, phase, most unstable. Electronic‐state MD highly disordered spontaneously ‐phase relaxation when held temperatures, or incorporated.