Surface segregation in multicomponent systems: Modeling of surface alloys and alloy surfaces

Atomistic modeling of surface and bulk properties of Cu, Pd and the Cu–Pd system

“…The BFS method has been applied to a variety of problems, ranging from bulk properties of solid solution fcc alloys [9] and the defect structure in ordered bcc alloys [I0,11] to more specific applicationsincludingdetailedstudiesof the structureandcompositionof alloy surfacesandsurfacealloys [ 12].Thesestudiesprovideconfidencein the methodfor applicationto the problemof site substitutionin orderedB2 compounds [13]. In whatfollows,we providea brief descriptionof the operationalequationsof BFS.…”

“…In whatfollows,we providea brief descriptionof the operationalequationsof BFS. The readeris encouragedto seekfurther details in previous paperswherea detailedpresentation of thefoundationof the method, its basisin perturbationtheory anda discussionof theapproximations madeareclearly shown [9][10][11][12][13].…”

Monte Carlo simulation of surface de-alloying of Au/Ni(110)

“…p, α, λ are the screening parameters defined in Ref [21,30]. S(r 1 ) = 0 for nearest neighbors and S(r 2 ) = 1/λ for next nearest neighbors.…”

Growth of Pt/Cu(): an atomistic modeling comparison with the Pd/Cu() surface alloy

“…The computation of E?, using Equivalent Crystal Theory (ECT) [ 181, involves three pure element properties for atoms of species i: cohesive energy, lattice parameter and bulk modulus. The chemical energy, E : , includes two BFS perturbative parameters (ACupt and AptCu) [16]. A reference chemical energy, E~", is also included to insure a complete decoupling of structural and chemical features.…”

“…The BFS method for alloys [16], a quantum approximate method for atomistic modeling, has been applied to the Cu-Pd system, successfully reproducing the observed behavior in Pd/Cu( loo), Pd/Cu(llO) and Cu/Pd(lOO) [17]. In this work, we present results of a modeling effort at the atomic level, also based on the BFS method for alloys, meant to elucidate the main characteristics of the early growth stages of Pt on Cu(lOO), comparing the results with a similar process for Pd on Cu( 100).…”