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Calculation Technique of the Equilibrium Distance in Two-Particle Interatomic Potential Based on the Analysis of Solid Body Lattice Energy

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Author(s): A.A. Gaisha

Journal: Journal of Nano- and Electronic Physics
ISSN 2077-6772

Volume: 5;
Issue: 3;
Start page: 03029-1;
Date: 2013;
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Keywords: Interatomic potential | Morse potential | Equilibrium distance | Crystal lattic

ABSTRACT
Calculation technique of the equilibrium distance between two interacting atoms, which is one of three parameters of the Morse potential, is proposed in the work. Dependence of the lattice energy (energy of one atom in it) on the parameter value is obtained, and the function extreme is determined. Energy of an atom is calculated as a sum of potential energies of atom interaction with its neighbors (more than 15 coordination spheres are taken into account, the energy calculation error is less than 0,01%). Calculation is carried out for 12 chemical elements.
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