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32. ANALYTIC EMBEDDED ATOM METHOD CALCULATIONS FOR LOW INDEX SURFACE ENERGIES OFBOTH BCCALKALI Li, Na, K, Rb, Cs AND TRANSITION Fe, W, Mo, Cr, Ta, Nb, V METALS by Abajingin David Dele Volume 50 (March, 2019 Issue)
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ANALYTIC EMBEDDED ATOM METHOD CALCULATIONS FOR LOW INDEX SURFACE ENERGIES OFBOTH BCCALKALI Li, Na, K, Rb, Cs AND TRANSITION Fe, W, Mo, Cr, Ta, Nb, V METALS

Abajingin David Dele

Department of Physics and Electronics, Adekunle Ajasin University

Akungba Akoko. Ondo State. Nigeria.

Abstract

Low index surface energy of closed packed surfaces of bccalkali metals Li, Na, K, Rb, Cs and the bcc transition metals Fe, W, Mo, Cr, Ta, Nb, V were calculated using an analytic embedded atom method, (AEAM). The embedded energy function for this study was obtained from the general embedded atom method (EAM) energy equation using a first order polynomial modulated by a decreasing exponential function, as the pair potential function. The parameters of the embedded potential were obtained by fitting into the EAM equations.  The surface energy values were obtained from a fast converging alternating series obtained with the parameters of the embedded energy function. The accuracy of the results was established by comparing our results with the available experimental values, EAM calculations and other theoretical values. For both alkali and the transition bcc metals, the surface energy   followed the sequence , for (100) and (110) which shows a good agreement with other theoretical calculations and also in good agreement with those of EAM, modified embedded atom method (MEAM), AEAM and modified analytic embedded atom method (MAEAM)calculations. The calculated values for the surface energy from this study showed a general trend   for all the bcc metals. This is also in good agreement with surface energy predicted by MAEAM except for Mo where the trend was   . It is also in good agreement with the trend predicted FCD except Li, Cs, W, V, Mo and Fe.

Keywords: Embedded atom methods, Body centered cubic, Low index single crystal surfaces; surface energy

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