Hello dear lammps users,
Part of my research is to predict the adsorption isotherm of Ti(or Si) in liquid Aluminium at Alumina (Al2O3) Surface . I need the intermolecular potentials corresponding to Ti-Ti, Ti-Al, Al-Al, Ti-Alumina, and Al-Alumina interactions as a first approximation for my system at the melting point of Aluminium.
Could you please let me know how to estimate these values in LAMMPS.
Kind regards,
Kawther Al-Helal
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I don’t know what kinds of potentials are suitable for these systems. Maybe someone
on the list does. But I suggest you find papers in the literature that model this,
and determine what potentials they use - then ask if they are in LAMMPS.
Steve
Since you have a mixed system with metal and metal oxide you might want to look into the variable charge method (for example, work by Priya Vashishta’s group).
Best,
-Shashi