Request for COMB3 Al–O Potential File (Choudhary et al., 2015

LAMMPS LAMMPS General Discussion
1

I am currently conducting molecular dynamics simulations on the impact behavior of α-Al₂O₃ nanoparticles on an α-Al₂O₃ surface. The objective of my study is to investigate the sticking and rebound behavior of alumina nanoparticles during collision, with particular focus on the critical sticking velocity and the underlying energy dissipation mechanisms.

For this work, I would like to use the COMB3 Al–O potential developed in:

Choudhary, K. K., Liang, T., Chernatynskiy, A., Phillpot, S. R., & Sinnott, S. B.
Charge-optimized many-body (COMB) potential for Al₂O₃ materials, interfaces, and nanostructures.
J. Phys.: Condens. Matter 27 (2015) 305004.

Although I found a Ni–Al–O COMB3 file (ffield.comb3.NiAlO), it appears to be an OOPS-exported version, and I would like to ensure that I am using the exact validated parameter file corresponding to the published work.

I would be very grateful if someone could kindly provide the official COMB3 Al–O parameter file used in the 2015 publication or advise me on the correct source for obtaining it.

2

An obvious method to obtain these potential parameters in a format suitable for LAMMPS would be to contact the authors of the paper, assuming they used LAMMPS for their simulations (which should be mentioned in the publication).

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3

Thank you so much for your response. I email the authors and also find some other researchers who used this potential file in their simulation. However, I did not get any response.

4

Unfortunately, that is not an uncommon situation. But then again, you have to give people some reasonable amount of time to react. Many researchers have busy lives and are not sitting around in their offices all day and are waiting for people like you asking to send you files or information. Others have moved on, so you may need to track them down, too. You are asking about a publication from over 10 years ago, mind you.

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