| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Phase Transformations and Microstructural Evolution
|
| Presentation Title |
Molecular Dynamic Study the Role of the Kinetic Factor during Nucleation of Stoichiometric Compounds from Liquid |
| Author(s) |
Huajing Song, Y Sun, F Zhang, C.Z. Wang, K.M. Ho, M.I. Mendelev |
| On-Site Speaker (Planned) |
Huajing Song |
| Abstract Scope |
We applied the molecular dynamics (MD) simulations to study the liquid-solid nucleation of the pure Ni and the Ni50Al50 alloys. We also innovated a persistent-embryo method (PEM) to drive a metallic glass Cu50Zr50 to overcome its high activation energy barrier and nucleate in the MD time scale. Combined the mean first-passage time (MFPT) method with the Fokker-Planck (FP) equation, the free-energy and kinetic factor were directly calculated from the MD data. Usually, the nucleation rate is related to the energy barrier, higher the barrier lower the nucleation rate. However, our obtained data show that the nucleation free-energy barrier is in order of Ni > Cu50Zr50 > Ni50Al50, but the nucleation rate is opposite Cu50Zr50 < Ni50Al50 < Ni. This result can be explained by the slow attachment kinetics in the CuZr and NiAl alloy which was related to the ordered nature of the atom in the B2 phase. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |