Hi
I want to do MD simulation for Iron_core_iron_oxide. Basically I will see the radiation damage for this iron core oxide shell. I am new in material MD simulation. I have some basic idea for MD simulation. For this reason, Before proceed my simulation I need to get pair_coefficient for Iron core iron oxide. I have attached my system structure.
Or anybody can suggest me, how I can use several coefficient for this system.
Please help me
pair_coefficients vary from force field to force field. (I think you should use EAM or MEAM potentials)
First of all, you have to decide which forcefield will work best in your case. For that go through the previous literature on the MD simulations of iron core oxide shell.
Then, look for the literature on the development of that forcefield. You can easily get the pair coefficients from the literature.
Also, I think the following link might help you, it's a repository for inter-atomic potentials:
https://www.ctcms.nist.gov/potentials/
Hope this helps!
Hi Nityanshu Kumar
Thank you very much for your response. I have searched MD simhttps://www.researchgate.net/profile/Mohammad_Khan52ulation for iron core iron oxide shell but did not get at all. The link which you have provide, I also follow that website but they have no pair coefficient for iron core iron oxide.
If you are not able to find any of these parameters, then I think you have to go to ab-initio simulations so as to determine the required parameters.
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