Short-range correlations in binary alloys: Spin model approach to Ag$_c$Pd$_{1-c}$
Abstract
Short-range correlations in Ag-Pd alloys are investigated by analyzing the {\em ab initio} total energy of fcc based random AgPd. Since the information on the atomic interactions is incorporated in the energetics of alloys it is possible with a suitable model, Bethe-Peierls-Weiss model is used in the present work, to invert the problem, i.e.\ to obtain information on the short-range correlation from the total energy of a random system. As an example we demonstrate how site correlations can be extracted from random alloy data. Bethe-Peierls-Weiss model predicts positive first neighbor correlator and mixing energy for substitutional face centered cubic (fcc) Ag-Pd alloys at low temperature which can be related to the optimal structures of AgPd.
Cite
@article{arxiv.1106.2455,
title = {Short-range correlations in binary alloys: Spin model approach to Ag$_c$Pd$_{1-c}$},
author = {I. Vilja and K. Kokko},
journal= {arXiv preprint arXiv:1106.2455},
year = {2011}
}
Comments
6 pages