1997
DOI: 10.1103/physrevb.55.8801
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Ab initio calculations of partial molar properties in the single-site approximation

Abstract: We discuss the application of the single-site approximation in calculations of partial molar quantities, e.g., impurity solution energy, segregation energy, and effective chemical potential, which are related to a variation of the composition of an alloy or its nonequivalent parts. We demonstrate that these quantities may be considerably in error if they are obtained in methods based on the single-site approximation for fixed alloy compositions. This error does not reflect a breakdown but rather an inappropria… Show more

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Cited by 32 publications
(32 citation statements)
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“…Note that CPA is very well suited for calculating partial molar properties, such as the GTCP in Eq. (2) [60]. In the demonstrations of the different shifts as average properties of volume and composition over substitutionally disordered fcc AgPd alloys in this work, the methodology is the same as in [18], however using LDA in all computational steps.…”
Section: Computational Detailsmentioning
confidence: 99%
“…Note that CPA is very well suited for calculating partial molar properties, such as the GTCP in Eq. (2) [60]. In the demonstrations of the different shifts as average properties of volume and composition over substitutionally disordered fcc AgPd alloys in this work, the methodology is the same as in [18], however using LDA in all computational steps.…”
Section: Computational Detailsmentioning
confidence: 99%
“…As a result, the chemical potentials and segregation energies may be obtained correctly in the single-site approximation. 31 The second important correction to the electrostatic potential and energy in the surface calculations is the monopole contribution to the ASA potential from the higher multipole moments of the charge density and the corresponding multipole-multipole contributions to the interatomic part of the Madelung energy. The inclusion of these terms, i.e., beyond the monopole-dipole contributions, may be viewed as the first step towards the full charge-density ͑FCD͒ technique.…”
Section: ͑3͒mentioning
confidence: 99%
“…For this reason and because Drchal and co-workers do not list surface segregation energies we will not consider their calculations here but refer to Ref. 31 where a discussion of the accuracy of the GPM is presented and to Ref. 32 where a discussion of their results for the RhPt alloy system may be found.…”
Section: Introductionmentioning
confidence: 99%
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“…43 Thus the on-site interactions, V (1) , which are needed for the surface segregation calculations must be obtained in direct total energy calculations for alloys with different compositions. In this work we have used the KKR-CPA-ASAM surface Green's-function method 19,20,30 to obtain V (1) ϪV bulk (1) .…”
Section: E Chemical Potentials or On-site Interactionsmentioning
confidence: 99%