English

Short-range correlations in binary alloys: Spin model approach to Ag$_c$Pd$_{1-c}$

Materials Science 2011-06-14 v1

Abstract

Short-range correlations in Ag-Pd alloys are investigated by analyzing the {\em ab initio} total energy of fcc based random Agc_cPd1c_{1-c}. 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 Ag0.5_{0.5}Pd0.5_{0.5}.

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

R2 v1 2026-06-21T18:21:27.811Z