Ab initio study of the elastic anomalies in Pd-Ag alloys

E. K. Delczeg-Czirjak, L. Delczeg, M. Ropo, K. Kokko, M. P. J. Punkkinen, B. Johansson, and L. Vitos
Phys. Rev. B 79, 085107 – Published 11 February 2009

Abstract

Ab initio total-energy calculations, based on the exact muffin-tin orbital method, are used to determine the elastic properties of Pd1xAgx random alloys in the face-centered-cubic crystallographic phase. The compositional disorder is treated within the coherent-potential approximation. The single crystal and polycrystalline elastic constants and the Debye temperature are calculated for the whole range of concentration, 0x1. It is shown that the variation in the elastic parameters of Pd-Ag alloys with chemical composition strongly deviates from a simple linear or parabolic trend. The complex electronic origin of these anomalies is demonstrated.

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  • Received 14 November 2008

DOI:https://doi.org/10.1103/PhysRevB.79.085107

©2009 American Physical Society

Authors & Affiliations

E. K. Delczeg-Czirjak1, L. Delczeg1, M. Ropo1,2,3, K. Kokko2, M. P. J. Punkkinen2, B. Johansson1,4,5, and L. Vitos1,4,6

  • 1Department of Materials Science and Engineering, Applied Materials Physics, Royal Institute of Technology, SE-100 44 Stockholm, Sweden
  • 2Department of Physics and Astronomy, University of Turku, FIN-20014 Turku, Finland
  • 3Department of Information Technology, Åbo Akademi, FIN-20500 Turku, Finland
  • 4Department of Physics and Materials Science, Division for Materials Theory, Uppsala University, SE-75121 Uppsala, Sweden
  • 5School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China
  • 6Research Institute for Solid State Physics and Optics, H-1525 Budapest, P.O. Box 49, Hungary

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Issue

Vol. 79, Iss. 8 — 15 February 2009

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