Surface Segregation Maps Derived from Tight-Binding Ising Model

Jean Marc Roussel; Guy Tréglia; Bernard Legrand

doi:10.4028/www.scientific.net/SSP.172-174.1008

Paper Titles

Effect of Doping on the Thermoelectric Properties of Thallium Tellurides Using First Principles Calculations
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Ab Initio Calculations of Kinetic Properties in ZrC and TiC Carbides
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Ordering in Highly Supersaturated Alpha-Fe-C
p.996

Magnetic Cluster Expansion Study of Chromium Precipitates in Fe-Cr Alloys
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Surface Segregation Maps Derived from Tight-Binding Ising Model
p.1008

Simulations of Decomposition Kinetics of Fe-Cr Solid Solutions during Thermal Aging
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Saddle Point Energies from Ab Initio Jump Profiles in MC Simulation of Order Kinetics in Intermetallics.
p.1022

Modelling of Reaction of Metallic Nanospheres with Gas
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Magic Numbers for Bimetallic Clusters
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HomeSolid State PhenomenaSolid State Phenomena Vols. 172-174Surface Segregation Maps Derived from...

Surface Segregation Maps Derived from Tight-Binding Ising Model

Abstract:

Surface segregation in transition metals can be analysed within a generalised Ising model,derived from Tight-Binding electronic structure calculations, which identiﬁes three driving forces:the difference in surface energy and atomic volume between the two components and their tendencyto order or phase separate in the bulk. Using this ”three effects” rule, we present here general mapswhich predict the tendency of the solute metal element to segregate (or not) at the surface of a metalmatrix, for the 702 solute/matrix systems that can be formed with transition metal elements. Ourpredictions compare fairly well to the existing ab initio calculations and experimental data availableon these systems. The few exceptions, which mainly concern given matrix elements are discussed indetails.

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Periodical:

Solid State Phenomena (Volumes 172-174)

Pages:

1008-1015

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.172-174.1008

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Online since:

June 2011

Authors:

Jean Marc Roussel, Guy Tréglia, Bernard Legrand

Keywords:

Ising Model, Surface Segregation, Transition Metal Alloy

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