| About this Abstract |
| Meeting |
2010 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Molecular Dynamics Simulation of Self-Diffusion in BCC Metals |
| Author(s) |
Mikhail Mendelev |
| On-Site Speaker (Planned) |
Mikhail Mendelev |
| Abstract Scope |
It is widely accepted that the vacancy mechanism governs the self-diffusion in fcc metals. We used molecular dynamics (MD) simulation to check whether this is the case for bcc metals. We determined the point defect formation and migration energies and found that both interstitial and vacancy formation energies strongly depend on temperature and the sum of the interstitial formation and migration energies can be smaller than the same quantity for vacancies. Next we used MD simulation to determine the equilibrium point defect concentration and found that at high temperatures the interstitial concentration can be comparable with the vacancy concentration. Finally we calculated diffusivities in both vacancy and interstitial mechanisms and found that in bcc Zr, vacancy and interstitial mechanisms give about the same contribution in the self-diffusivity.
Work at the Ames Laboratory was supported by the Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-07CH11358. |
| Proceedings Inclusion? |
Definite: A CD-only volume |