|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Atomic Scale Modeling of Fe-Al-Mn-C Alloy Using Pair Models and Monte-Carlo Calculations
||Jérôme Dequeker, Alexandre Legris, Rémy Besson, Ludovic Thuinet
|On-Site Speaker (Planned)
The Fe-Al-Mn-C system is widely studied for an automotive application due to its good mechanical properties and its relatively low density. To start with, we focused on the Fe-Al binary system and tested the capability to reproduce its phase diagram combining ab initio calculations and the cluster expansion method. Several models have been adjusted using different input atomic configurations as: pure iron, a substitutional aluminium atom diluted in iron, pairs of substitutional aluminium atoms located at different neighbour shells and eventually complementary structures (B2, B32 and D03). Long range order parameters (occupation of four sublattices) have been defined to analyse the equilibrium configurations generated by Monte-Carlo runs in the semi-grand canonical ensemble. Phase diagrams have been plotted for each model and compare well with experimental ones. The methodology used allows to explore the ternary (Fe-Al-Mn) system for which encouraging results were obtained.
||Planned: Supplemental Proceedings volume