CALCULATION OF TOTAL ENERGY USING THE EMBEDDED ATOM METHOD (EAM) / TIGHT BINDING SECOND MOMENT APPROXIMATION (TB-SMA) (IMPLEMENTED USING MICROSOFT EXCEL PROGRAMMING)
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Abstract
This study has used the recently established combination between EAM and
the TB-SMA scheme to determine the n, p, q parameters values needed for the
calculation of total energy of the three FCC metals which include Ag, Pd and Pt. The EAM and TB-SMA was established to replace the old approach of determining parameters for calculating total energy because of its improved computational efficiency and accurate results. The Microsoft excel programming language has been employed in this study to reproduce results with good accuracy as compared with previous studies using other programming software.
the TB-SMA scheme to determine the n, p, q parameters values needed for the
calculation of total energy of the three FCC metals which include Ag, Pd and Pt. The EAM and TB-SMA was established to replace the old approach of determining parameters for calculating total energy because of its improved computational efficiency and accurate results. The Microsoft excel programming language has been employed in this study to reproduce results with good accuracy as compared with previous studies using other programming software.
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