Short-range correlations in binary alloys: Spin model approach to Ag_cPd_1-c

2011/06/13 by Iiro Vilja, I. Vilja, Vilja, I. +2
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Theoretical and Computational Physics #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1106.2455

6 pages

arxiv created 2011/06/13 · openalex publication_date 2011/06/13 · arxiv updated 2011/06/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Short-range correlations in Ag-Pd alloys are investigated by analyzing the \em ab initio total energy of fcc based random Ag_cPd_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 Ag_0.5Pd_0.5.

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