• Macchieraldo, Roberto
• Kirchner, Barbara
• Siakati, Christina
• Seveno, David
• Peys, Arne
• Pontikes, Yiannis
• Tielens, Frederik

Abstract

<p>Non-ferrous metallurgy slags are gaining significant interest as a resource in the production of alternative low-energy cementitious materials. Their atomistic structures, however, are still not fully understood due to their glassy nature. In the work presented herein, a comprehensive description of the nano-structure of a CaO-FeO-SiO₂ slag was obtained by using molecular dynamic simulations in conjunction with previously obtained experimental data from X-ray and neutron pair distribution function studies. Iron was predominately 4- and 5-fold coordinated with oxygen, forming polyhedra in tetrahedral and pyramidal/triangular bipyramidal configuration. The [FeO_x] polyhedra were corner-shared to the silica tetrahedra, while the higher coordinated fractions (x = 5 or 6) seemed to prefer to be next to each other, sharing edges. Ca was mostly surrounded by 6 or 7 oxygens in polyhedra that are predominantly edge-sharing with other units. The obtained results fit the experimental data well and as such provide an accurate and realistic picture of the iron-rich slag structure.</p>

Topics

• simulation
• Oxygen
• molecular dynamics
• forming
• iron