Dear everyone,
I am trying to conduct molecular dynamics simulations of NaK alloys. However, the relevant literature is scarce and unclear about the interaction potential. Does anyone know how to describe the potential between the Na and K atoms for the alloy simulation, especially in Lammps?
Any suggestion or comment would be highly appreciated.
Dear Huaqiang,
one of the easiest ways to obtain a NaK like potential interaction is via MEAM theory in LAMMPS.
Hope it helps.
Dear Huaqiang Liu ,
You might try using Fiolhais' pseudo potential. Please have a look at following literatures.
(i) Fiolhais, C., Perdew, J. P., Armster, S. Q., MacLaren, J. M., & Brajczewska, M. (1995). Dominant density parameters and local pseudopotentials for simple metals. Physical Review B, 51(20), 14001.
(ii) Wax, J. F. (2008). Molecular dynamics study of the static structure of liquid Na–K alloys. Physica B: Condensed Matter, 403(23-24), 4241-4248.
(iii) Becker, S., Meyer, N., Xu, H., & Wax, J. F. (2020). Viscosity of liquid Na–K alloys from molecular dynamics simulations. Journal of Physics: Condensed Matter, 32(19), 194005.
Kostadin Georgiev Gaminchev Thank you a lot for your suggestion. Are you suggesting using MEAM interatomic potential to describe the NaK interaction? But how to obtain the potential parameters? Is it possible to acquire the parameters via DFT calculations?
Dear Md Muntasir Alam ,
Thank you a lot for your answer. I have read through the papers you recommended. They showed excellent results simulating NaK alloys. However, the model details given in their papers is not clear. I still have no idea how to implement the potential in Lammps. It would be truly appreciated if you could give any further suggestion about implementing the Fiolhais' pseudo potential in Lammps.
Dear Huaqiang Liu , Thank you for your feedback. I haven't worked on this potential. However, I will try to give you suggestions regarding this if I find some insights about the implementation of this potential in LAMMPS.
Dear Huiaqiang,
You need some additional improvements such as parameterization and constant's fitting. The model gives reliable results for a number of metals / alloys (in comparison to experiment); strongly recommend. And for sure it is possible to fit the parameters via DFT calculations.
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