Tag: First-Principles Calculations

CALPHAD, Thermodynamics, Molecular Modeling, and First-Principles Methods for Metallurgical Slags: From Atomic-Scale Structure to Phase Equilibria and Process Prediction

Antonio Clareti Pereira, PhD* IKR J. Multidiscip. Stud., Page: 1-18​ DOI: 10.5281/zenodo.24113850 Metallurgical slags simultaneously govern chemical partitioning, heat and mass transfer, refractory interactions, and the separation of valuable metals from oxide phases. Although the CALPHAD (CALculation of PHAse Diagrams) Read More …