Because, I need the parameters of the Buckingham potential between two similar or different atoms in the simulations of phosphate-based glasses by molecular dynamics, for example, between rare-earth atoms like Er-Er, Y-Y, ...
If there is someone to help me find or calculate these parameters of the Buckingham potential.
There is some data available in literature:
https://www.ucl.ac.uk/klmc/Potentials/Article Buckingham-potential parameters and relations between them for solids
Article New Interatomic Potential Parameters for Molecular Dynamics ...
You can also calculate the parameters yourself by first calculating the energy at different fixed interatomic distances and then fitting it with a desired potential.
https://www.researchgate.net/post/How_to_determine_lennard_jones_parameters_from_quantum_mechanics
https://www.researchgate.net/post/How_to_calculate_Lennard-Jones_potential_for_various_MD_forcefields_with_quantum_mechanical_methods
The GULP code (http://gulp.curtin.edu.au/gulp/), which is free for academic researchers, implements several strategies for fitting the parameters of interatomic potentials. You can use a known crystal structure, physical properties or vibrational frequencies, or even a DFT-determined potential energy surface, and then find the Buckingham parameters that give you the best match with your target observables.
El Mahdi Bouabdalli hello friend
These papers might be helping you:
*elsepa—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules - ScienceDirect.
*Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method | The Journal of Physical Chemistry A (acs.org).
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