I am currently engaged in molecular dynamics simulations focusing on the behavior of silicate glasses, specifically systems containing silicon (Si), calcium (Ca), Al, and oxygen (O) atoms. My simulations utilize the LAMMPS software, and I have chosen the Buckingham potential to model the atomic interactions within my system.
So far, I have successfully found and applied Buckingham potential parameters for Si-O and Ca-O interactions from literature sources. However, I have encountered a challenge in locating reliable Buckingham potential parameters for the Si-Ca interaction, which is crucial for accurately modeling the system.
Given the specificity of this interaction and the importance of ensuring that the simulated material properties align with experimental observations, I am reaching out to seek your expertise and advice. If you have experience with similar systems or can offer guidance on determining or approximating the Buckingham potential parameters for Si-Ca, Si-Al, and Al-Al interactions, I would greatly appreciate your insights.
i tried to not mention it in the lammps input script but lammps stop the simulation due to som pair_coeff missed. can you recommend how can i get these parameters since there are no direct references available. Also, any general advice on handling such situations where specific interaction parameters are difficult to find.
Understanding that this is a somewhat specialized request, I truly value any input you can provide or point me towards. Your expertise could significantly impact the accuracy and success of my simulations.
Thank you very much for your time and consideration. I look forward to any advice or direction you could offer.