Physics Commons^™

Charge-Correlation Effects In Calculations Of Atomic Short-Range Order In Metallic Alloys, F. J. Pinksi, J. B. Staunton, Duane D. Johnson

Duane D. Johnson

The “local” chemical environment that surrounds an atom directly influences its electronic charge density. These atomic charge correlations play an important role in describing the Coulomb and total energies for random substitutional alloys. Although the electronic structure may be well represented by a single-site theory, such as the coherent potential approximation, the electrostatic energy is not as well represented when these charge correlations are ignored. For metals, including the average effect from the charge correlation coming from only the nearest-neighbor shell has been shown to be sufficient to determine accurately the energy of formation. In this paper, we incorporate such …