| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Molecular Dynamics Simulation of Diffusion, Dislocation and Grain Boundary Migration in Austenitic Steels |
| Author(s) |
Mikhail Mendelev, Valery Borovikov |
| On-Site Speaker (Planned) |
Mikhail Mendelev |
| Abstract Scope |
While the austenitic steels have numerous applications, the atomistic simulation of their properties were rather limited until now due to the lack of reliable semi-empirical potentials. We recently developed a Finnis-Sinclair potential which correctly reproduces the key thermodynamic properties of the Fe-Ni-Cr alloys including high temperature elastic properties, melting temperatures of pure metals, high temperature fcc-bcc transformation and formation enthalpies of the fcc-based and liquid solutions. In the present talk, we will review the molecular dynamics (MD) simulations performed utilizing this potential. First, we will discuss the temperature and concentration dependences of the point defect formation energies and the effect of Ni and Cr on the vacancy formation energy and entropy obtained directly from MD simulation (without relying on quasiharmonic approximation). Next, we will discuss how the addition of Ni and Cr affect the dislocation migration. Finally, we will compare the grain boundary migration in fcc Fe and austenitic steels. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |