Hello,
I am trying to construct a core shell structure of LiAlO2. I intend to provide the oxygen with both core and shell. I need some advice on how and where to start and if there is any tutorial available which is close to what I am looking for?
Sincerely,
Ankit
Hello! It’s been a while since you asked this question but were you able to find a solution to your question -creating core-shell structure by ase? I’m also searching way of doing this…
If you are a LAMMPS user you may consider this tool for converting a rigid ion to a core shell configuration
Hi! Thank you for sharing this. Normally, I don’t use LAMMPS, but I’ll give it a try.
The material I’m studying is CoRu core - carbon shell, so let me think about how I can use what you shared…
This tool is for core-shell force fields where one or more atom types are represented by a core particle attached to a shell particle with very small mass. It is a way to include polarization in classical MD (see 8.5.6. Adiabatic core/shell model — LAMMPS documentation) The first message in the thread refers to this technical issue.
From your second message I get you are interested in NPs with different composition in the core and the surface (shell). It is a totally different topic.
It is better to open a new thread and state clearly your question.
HTH, Evangelos
Thanks for clarifying this. I’m new to this, so I didn’t know about the details.