Dimer Reference Embedded Atom Method
Author: Kunio Takahashi
Source: Journal of Computational and Theoretical Nanoscience, Volume 1, Number 2, September 2004 , pp. 221-226(6)
Publisher: American Scientific Publishers
Abstract:In order to expand applicability of embedded atom method (EAM) from bulk to non-bulk systems, and in order to improve the applicability to larger scale models, a dimer reference EAM (DR-EAM) is proposed. For the wide range of applicability, a diatomic system (dimer) is employed as a reference structure and bulk properties are used to determine the other DR-EAM parameters. The dimer referencing gives the simplest formalism in the calculation of total energy of multi-atomic systems and, consequently, it decreases calculation time. Phase diagram is expressed as a function of the parameters by comparing the minimum energy for dimer, simple cubic (SC), face centered cubic (FCC), hexagonal closed pack (HCP), body centered cubic (BCC), diamond and graphite structure. Practically, DR-EAM parameters are determined for Ni, Cu, Ag, Au and Rh. Energy-distance curves are plotted using the parameters. The DR-EAM exhibits very good applicability for Au, however, it exhibits poor applicability for Ni. It is difficult to find the difference between FCC and HCP. Such problems are expected to be solved by introducing angular dependency of the electronic density into the calculation. These facts suggest a significance of the dimer referencing and a strong possibility of EAM.
Document Type: Research article
Publication date: 2004-09-01
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