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      A relationship to estimate the excess entropy of mixing: Application in silicate solid solutions and binary alloys

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          Highlights

          ► The heat capacity of Pt–Rh and Ag–Pd alloys was measured from 5 to 700 K. ► The Ag–Pd data were compared to those obtained by ab intio calculations. ► The extent of the excess entropy of 10 binaries was described by a simple relation.

          Abstract

          The paper presents new calorimetric data on the excess heat capacity and vibrational entropy of mixing of Pt–Rh and Ag–Pd alloys. The results of the latter alloy are compared to those obtained by calculations using the density functional theory. The extent of the excess vibrational entropy of mixing of these binaries and of some already investigated binary mixtures is related to the differences of the end-member volumes and the end-member bulk moduli. These quantities are used to roughly represent the changes of the bond length and stiffness in the substituted and substituent polyhedra due to compositional changes, which are assumed to be the important factors for the non-ideal vibrational behaviour in solid solutions.

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          Generalized Gradient Approximation Made Simple.

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            Interfacing single photons and single quantum dots with photonic nanostructures

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              Is Open Access

              The derivative discontinuity in the strong-interaction limit of density functional theory

              We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham density functional theory to open systems with fluctuating particle numbers. When used in the self-consistent Kohn-Sham procedure on strongly-interacting systems, this functional yields exact features crucial for important applications such as electronic transport. In particular, the step-like structure of the highest-occupied Kohn-Sham eigenvalue is very well captured, with accurate quantitative agreement with exact many-body chemical potentials. Whilst it can be shown that a sharp derivative discontinuity is only present in the infinitely strong-correlated limit, at finite correlation regimes we observe a slightly-smoothened discontinuity, with qualitative and quantitative features that improve with increasing correlation. From the fundamental point of view, our results obtain the derivative discontinuity without making the assumptions used in its standard derivation, offering independent support for its existence.
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                Author and article information

                Journal
                J Alloys Compd
                J Alloys Compd
                Journal of Alloys and Compounds
                Elsevier
                0925-8388
                1873-4669
                25 June 2012
                25 June 2012
                : 527
                : 2
                : 127-131
                Affiliations
                Materialforschung und Physik, Universität Salzburg, Hellbrunnerstr. 34, A-5020 Salzburg, Austria
                Author notes
                [* ]Corresponding author. artur.benisek@ 123456sbg.ac.at
                Article
                JALCOM26085
                10.1016/j.jallcom.2012.03.007
                3587341
                23471516
                987629f9-320a-426d-a0e5-59d6ef2ea6c3
                © 2012 Elsevier B.V.

                This document may be redistributed and reused, subject to certain conditions.

                History
                : 2 January 2012
                : 29 February 2012
                : 2 March 2012
                Categories
                Article

                Materials science
                oxide materials,calorimetry,heat capacity,anharmonic vibrations,entropy,computer simulations,alloys

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