Solution of Morse Potential for Face Centre Cube Using Embedded Atom Method

Abstract

The various methods as used in generating values for the Morse potential parameters involved heavy computational simulations and complex fitting to bulk properties of crystals. These identified problems had prompted us to evolve an analytical method for determining the Morse potential parameters for face centered cubic. In this method, the equilibrium values of the bulk parameters of some selected face centered cubic are fitted to the embedded atom method parameters. The experimental physical inputs are made up of the bulk modulus, lattice constants, elastic constants and the vacancy formation energy. Numerical calculations carried out to determine the fitness of the total energy from the Morse potential showed the fundamental properties of this potential. The values of the Morse potential parameters obtained from the derived analytic expressions were used to calculate the compressibility and the constant for face centered cubic, (fcc), crystals at room temperature. The results generated for these parameters agreed well with the experimental values found in literature.

KEY WORDS: Morse Potential, Face Centered Cube, Embedded Atom Method, Lattice Constant, Elastic Constants, Vacancy Formation Energy, constant Compressibility.