I am working on the MD simulation of a senary (Al-Co-Cr-Fe-Ni-Mo) high-entropy alloy and do not know how to obtain the right interatomic potential suitable for the work. In NIST repository, there is eam potential for Al-Co-Cr-Fe-Ni alloy and not Al-Co-Cr-Fe-Ni-Mo alloy potential. If I decide to use the eam potential for Al-Co-Cr-Fe-Ni alloy, I guess I will need to obtain the potentials for Mo-Mo, Mo-Al, Mo-Co, Mo-Cr, Mo-Fe and Mo-Ni interactions? If yes, does it mean I would need to search repositories for potentials of these combinations? I also guess that where it is not possible to obtain these potentials, I may need to use Morse potential method to obtain the required potentials? If I am making sense up to this point, how will I combine all the potentials in lammps to carry out the MD simulation of Al-Co-Cr-Fe-Ni-Mo alloy?
Please I am a beginner in lammps and really need proper guidance to make huge progress. I know I would need to look at lammps documentation; however, I learn a bit fast when I am guided properly.
Thanking you in anticipation.
There are many available models you can use depending on the properties of interest of your high entropy alloys HEAs.
1) To simulate defect energies in HEAs, first principle method is good to go.
2) The computed defect energies results from first principle can further be used to form a machine learning (ML) model so that at any particular temperature, the defect energies can newly be predicted.
3) You can study defect evolution with the Atomistic Kinetic Monte Carlo (AKMC) .
4) other properties like damage accumulation, dislocation properties, stacking fault energy, phase stability, and void swelling resistance can be simulated with MD (EAM and the likes).
You need to learn many simulation models to adequately describe various properties of high entropy alloys
I suggest you to use ab-initio molecular dynamics using a software like VASP. I don`t think standard MD is a good solution for totally new alloy systems.
Gbenga Samuel Agunbiade thanks a lot for your comments. My work is centered around your option (4). However, the challenge is on how to obtain a suitable interatomic potential (like eam or meam) for my alloy. I just need help on getting a good potential.
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