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Nigerian Journal of Physics

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The relationship between the semi-empirical and the embedded atom model usually employed in total energy calculation .

EE Aigbekaen, F Ighrakpata

Abstract


The connection established between the semi-empirical tight-binding potential and embedded atom model was employed to simulate the properties of the fcc metals. The attractive part of the potentials is of the form of the nth power dependence on the effective coordination (or
second moment of the local density of states) instead of the fixed choice of n= 1/2 or 2/3 . The repulsive part of the interaction potential is the standard Born-Mayer type. The model parameter n and four other parameters are fitted, equal to the experimental data for the potential of the specific solid under investigation. The uniquely determined parameter n, is not constant for all metals. In addition, it allows a prediction of the independent elastic constants (C12, & C44) of metals , that are in good agreement with experiments.

Keywords: TB-SMA Scheme , Embedded Atom Method, Semi-Empirical Methods.




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