| About this Abstract |
| Meeting |
2010 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
First-Principles Calculations on Impurity Substituted Cementite |
| Author(s) |
Chaitanya Krishna Ande, Marcel H F Sluiter |
| On-Site Speaker (Planned) |
Chaitanya Krishna Ande |
| Abstract Scope |
So far, most steel research has been based on time consuming, expensive experimental work and thermodynamic models made to fit experimental data. To overcome this, considerable effort is being made to incorporate first-principles calculations. As a first step, we study the energetics of partitioning of alloying elements between the cementite and ferrite phases in steel. Cementite is the most commonly formed carbide phase in steel. It's stability can be altered by the alloying elements used in steel. We show how T=O K first-principles calculations can be at variance with experiments and how magnetism plays an important role in explaining the differences. Effects of the alloying elements on the nearest neighbor distribution, total magnetization, and finite size effects of the supercells will also be presented. |
| Proceedings Inclusion? |
Definite: A CD-only volume |