Some Relationships for the Inter-Atomic Potential Models Describing the Interaction between the Chemically Different Type Atoms

TL;DR

This paper proposes model relationships to determine parameters of three-parametric interatomic potentials, like Lennard-Jones and Morse, for chemically different atoms, enhancing the accuracy of thermophysical property predictions.

Contribution

It introduces convenient relationships linking potential parameters for chemically different atoms based on parameters of pure elements, improving modeling accuracy.

Findings

Derived relationships for Lennard-Jones and Morse potential parameters for mixed atoms.

Enhanced modeling of thermophysical properties of compounds with different atomic types.

Applicable to both liquid and solid substances.

Abstract

Three-parametric Lenard-Jones and Morse interatomic potentials are the simplest ones, which that can be used to obtain thermophysical properties of the liquid and solid substances. Upon adjusting the model parameters to real substance properties, the interatomic potentials can be used to describe simple mono-component substance with good accuracy. Usually, these tree parameters can be found from the cohesion energy, bulk moduli and the molar volume data or the lattice parameters, obtained experimentally for pure chemically crystalline materials. In our paper, in case of chemically different atoms, for both the Lenard-Jones potential type and the Morse ones, or any other three-parametric potential type, we propose some convenient model relationships expressing the corresponding three parameters through the previously found ones for pure chemical elements.