The embedded-atom method: a review of theory and applications

Abstract

The embedded-atom method is a semi-empirical method for performing calculations of defects in metals. The EAM incorporates a picture of metallic bonding, for which there is some fundamental basis. The limitations of the EAM are fairly well characterized: it works best for purely metallic systems with no directional bonding; it does not treat covalency or significant charge transfer; and it does not handle Fermi-surface effects. The main physical property incorporated in the EAM is the moderation of bond strength by other bonds (coordination-dependent bond strength). Within these constraints, the EAM provides a very useful and robust means of calculating approximate structure and energetics, from which many interesting properties of metals can be obtained. We believe that atomistic calculations will continue to play an important role in the development of materials theory. Where the EAM can be useful, there is a tremendous number of interesting projects that have yet to be carried out. The understanding of mechanical properties on an atomistic level has only just begun. For materials where the EAM is not expected to work well, there are recent developments which may allow calculations similar to those presented here. We have mentioned already the problem of treating directional bonding in semiconductors and elements from the transition series. One approach which promises to be useful for treating directional bonding is reviewed by Carlsson [70]; the interested reader is encouraged to start there.