About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Atomistic Modeling of Carbon Atom Redistribution in the Fe-C Martensite |
Author(s) |
Helena Zapolsky, Felix Schwab, Gilles Demange, Frederic Danoix, Renaud Patte, Armen Khachaturyan |
On-Site Speaker (Planned) |
Gilles Demange |
Abstract Scope |
The binary Fe–C system is of special importance for iron and steel industry and different stages of tempering kinetics have been investigated in details. However, all these studies do not allow to have a fully understanding of a sequence of structural transformations and atomic structure of transient phases formed at very early stages of tempering kinetics. In this study we employ the Atomic Density Function (ADF) theory to model the low temperature kinetics of carbon redistribution. The obtained solution of the microscopic ADF kinetic equation describes the temporal evolution of C atoms in atomic scale. It automatically describes the C atom reconfiguration in atomic and nano-scale that includes ordering within C atom clusters. The employed atomistic approach makes possible the direct comparison of simulation results with experimental data obtained by Atom Probe Tomography (APT) data. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Phase Transformations |