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Ab initio study of ...
Ab initio study of the elastic anomalies in Pd-Ag alloys
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- Delczeg-Czirjak, Erna Krisztina, 1978- (author)
- KTH,Tillämpad materialfysik
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- Delczeg, Lorand (author)
- KTH,Tillämpad materialfysik
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- Ropo, Matti (author)
- KTH,Tillämpad materialfysik
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- Kokko, K (author)
- Department of Physics and Astronomy, University of Turku, Finland
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- Punkkinen, M. P. J. (author)
- Department of Physics and Astrononmy, University of Turku, Finland
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- Johansson, Börje (author)
- KTH,Uppsala universitet,Materialteori,Tillämpad materialfysik
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- Vitos, Levente (author)
- KTH,Uppsala universitet,Materialteori,Materialvetenskap
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(creator_code:org_t)
- 2009
- 2009
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79
- Related links:
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http://link.aps.org/...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- Ab initio total-energy calculations, based on the exact muffin-tin orbital method, are used to determine the elastic properties of Pd1-xAgx 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, 0 <= x <= 1. 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- ab initio calculations
- chemical analysis
- CPA calculations
- crystal structure
- Debye temperature
- elastic constants
- linear muffin-tin orbital method
- palladium alloys
- silver alloys
- total energy
- Physics
- Fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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