Journal ArticleDOI
Theory of surface segregation in metallic alloys: The generalized perturbation method
TLDR
In this article, the surface region of metallic alloys and the surface segregation are studied in terms of an effective Ising Hamiltonian, whose parameters (often called effective cluster interactions) are determined from ab initio electronic structure calculations using the force theorem.About:
This article is published in Computational Materials Science.The article was published on 1999-06-01. It has received 20 citations till now. The article focuses on the topics: Coherent potential approximation & Ising model.read more
Citations
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Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
TL;DR: The KKR-GF method as mentioned in this paper represents the electronic structure of a system directly and efficiently in terms of its single-particle Green's function (GF), which is in contrast to its original version and many other traditional wave-function-based all-electron band structure methods dealing with periodically ordered solids.
Journal ArticleDOI
Bulk and surface ordering phenomena in binary metal alloys
TL;DR: In this paper, a density functional theory (DFT) is used to predict the structure of even the simplest crystallographic solids from knowledge of their chemical composition, which can be applied to alloy surfaces in order to investigate geometric relaxations as well as surface segregation.
Journal ArticleDOI
Theoretical investigation of bulk ordering and surface segregation in Ag-Pd and other isoelectornic alloys
TL;DR: In this paper, it was shown that long-period superstructures are gradually stabilized by a great number of relatively weak long-range effective pair-and three-site interactions, which can be seen as ''collective'' effect.
Journal ArticleDOI
Model of surface segregation driving forces and their coupling
Jérôme Creuze,Isabelle Braems,Fabienne Berthier,Christine Mottet,Guy Tréglia,Bernard Legrand +5 more
TL;DR: The coupled three effects model CTEM as discussed by the authors was developed to compare the properties of permutation enthalpies, both in the bulk and in the surface, as a function of the value of the mixed interaction involved in the N-body interatomic potentials derived from the second moment approximation of the tight-binding scheme.
Journal ArticleDOI
The chemical potential in surface segregation calculations : AgPd alloys
Matti Ropo,Kalevi Kokko,Levente Vitos,Levente Vitos,János Kollár,Börje Johansson,Börje Johansson +6 more
TL;DR: In this paper, the surface internal energy and the effective bulk and surface chemical potentials are calculated using the full charge density exact muffin-tin orbitals method, combined with the coherent potential approximation.
References
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Book
Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Journal ArticleDOI
Model predictions for the enthalpy of formation of transition metal alloys II
TL;DR: In this article, the authors present a computer program in Algol 60 by means of which enthalpy effects can be calculated for binary alloys in which at least one transition metal is involved.
Journal ArticleDOI
Surface energy and work function of elemental metals.
TL;DR: The present calculations explain the trend exhibited by the surface energies of the alkali, alkaline earth, divalent rare-earth, 3d, 4d, and 5d transition and noble metals, as derived from the surface tension of liquid metals.
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