Question regarding lammps to create our own potential file

LAMMPS LAMMPS Beginners
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Hello experts,
I am beginner to lammps software and molecular dynamics so my question is that how do you your own potential files for running a simulation
i wanted to add high entropy alloys so i need make a alloy of Copper,Chromium,Nickel,Iron,Aluminium and Titanium
i wanted in EAM potentials CuCrFeNi(Al0.3,Ti0.2)x
i guess i might need Al Ti EAM potential files, EAM potential for Copper,Chromium,Nickel,Iron,Aluminium and Titanium and LJ(lennard jones potential) for Copper,Chromium,Nickel,Iron,Aluminium and Titanium if i am wrong by any chance please correct me
Thank you

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Hi,

Please take a look at the forum rules, pictures of your code are bad practice and make it difficult for the people who may want to help you.

Please also make sure your question makes sense, because its really not clear to me if you are asking about creating a potential or using a home-made potential:

Finally, any reason for creating the exact same post twice?

Simon

3

I am really sorry about it
actually i have project deadline in another 2 days so i did not go through the rules of forum and also apologize me for posting the same question twice i don’t know how it got shared twice let me be clear with my question again

I am new to LAMMPS and molecular dynamics simulations, and I need some guidance on creating and using potential files for my project. I am working on simulating a high-entropy alloy (HEA) with the following composition: CuCrFeNi(Al₀.₃Ti₀.₂)ₓ. I am looking to use EAM potentials for this simulation.

Specifically, I want to include Copper, Chromium, Nickel, Iron, Aluminum, and Titanium in the alloy. Here are my main questions:

  1. How do I create my own potential files for this specific alloy composition, especially given the combination of elements? Do I need to generate new cross-interactions for all pairs (e.g., Cu-Al, Fe-Ti), or can I rely on pre-existing EAM potentials?

  2. Are there existing EAM potentials for the combination of Copper, Chromium, Nickel, Iron, Aluminum, and Titanium that I can use directly? If so, could you recommend reliable sources or libraries?

  3. I understand that EAM potentials are typically used for metallic systems, but do I need to include Lennard-Jones (LJ) potentials for any specific interactions in my system, or should I solely rely on EAM for these elements?
    i tried exploring myself with some website like Interatomic Potentials Repository but could not find what im looking for
    My goal is to accurately simulate the alloy behavior while ensuring the correct potentials are applied.

Thank you

4

The NIST website that you are citing is a good source. I don’t know of any other for these types of potentials (except, of course, looking directly at the published literature). Some other people here may help you with that, but I wouldn’t put too much hope in it if I were you. The goal of this forum is not to help people find force fields.

If you are a beginner, I doubt you will create your own potential in 2 days. In the best case, you will find an EAM potential that was specifically calibrated for your system of interest. If not, then maybe your assignment wasn’t very realistic (or you started too late).

Simon

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Thanks a lot sir
Will try looking more websites
And also will wait for others to reply
I agree that i started it late…