Dresden 2014 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 18: Poster Session
MM 18.35: Poster
Montag, 31. März 2014, 18:00–20:00, P4
Using molecular dynamics modeling to determine the free energy of melts and intermetallic compounds of binary alloys — •Mohammed Guerdane — Karlsruhe Institute of Technology (KIT) Institute of Applied Materials - Reliability of Components and Systems (IAM-ZBS)
Knowledge of the dependence of the free energy (FE) on temperature and density is a necessary pre-requisite to understand the thermodynamics of phase transformations -like solidification- of binary or multi-component melts. We present here an atomistic approach aimed at determining the free energy of binary alloy liquids fliq by combining the quasiharmonic approximation, applied for solids, with the liquid-solid coexistence method. Despite of its simplicity, this approach is able to deliver an accurate phase diagram and to describe with high reliability phase transformations. This is demonstrated by linking molecular dynamics simulations to phase-field modeling (based on fliq) in a quantitative study of solidification and melting kinetics. This approach would be a valuable alternative to the mostly sophisticated and costly free energy methods.