A1 Refereed original research article in a scientific journal
Short-range correlations in binary alloys: Spin model approach to AgcAu1-c and AgcPd1-c
Authors: Vilja I, Kokko K
Publisher: ELSEVIER SCIENCE SA
Publication year: 2014
Journal: Journal of Alloys and Compounds
Journal name in source: JOURNAL OF ALLOYS AND COMPOUNDS
Journal acronym: J ALLOY COMPD
Volume: 614
First page : 408
Last page: 414
Number of pages: 7
ISSN: 0925-8388
DOI: https://doi.org/10.1016/j.jallcom.2014.06.024
Short-range correlations in Ag-Au and Ag-Pd alloys are investigated by analyzing the ab initio total energy of face centered cubic (fcc) based random AgcAu1-c, and AgcPd1-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 negative (positive) first neighbor correlator for substitutional fcc Ag-Au and (Ag-Pd) alloys at low temperature which can be related to the optimal structures of Ag0.5Au0.5 (and Ag0.5Pd0.5). (C) 2014 Elsevier B.V. All rights reserved.
Keywords:
Crystal binding and equation of state, Disordered systems, Metals
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