Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory

Donald F. Johnson; D. E. Jiang; Emily A. Carter

doi:10.1016/j.susc.2006.10.034

Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory

Donald F. Johnson, D. E. Jiang, Emily A. Carter

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33 Scopus citations

Abstract

Properties of the Cr(1 0 0)/Fe(1 0 0) and Cr(1 1 0)/Fe(1 1 0) interfaces are investigated with spin-polarized density functional theory within the generalized gradient approximation (DFT-GGA) for electron exchange and correlation. Contrary to earlier predictions for a monolayer of Cr on bulk Fe, we find intermixing of Cr and Fe at the interface of thick films to be endothermic; hence here we focus on characterizing abrupt, unalloyed interfaces. The ideal work of adhesion for both the (1 0 0) and (1 1 0) abrupt interfaces is predicted to be ∼5.4 J/m². We propose that this anomalously strong adhesion between heterogeneous interfaces is derived from significant spin correlations and d-d bonding at the interface.

Original language	English (US)
Pages (from-to)	699-705
Number of pages	7
Journal	Surface Science
Volume	601
Issue number	3
DOIs	https://doi.org/10.1016/j.susc.2006.10.034
State	Published - Feb 1 2007

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

Keywords

Adhesion
Chromium
Coatings
Density functional calculations
Iron
Metal-metal interfaces
Metal-metal magnetic thin film structures

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10.1016/j.susc.2006.10.034

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title = "Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory",

abstract = "Properties of the Cr(1 0 0)/Fe(1 0 0) and Cr(1 1 0)/Fe(1 1 0) interfaces are investigated with spin-polarized density functional theory within the generalized gradient approximation (DFT-GGA) for electron exchange and correlation. Contrary to earlier predictions for a monolayer of Cr on bulk Fe, we find intermixing of Cr and Fe at the interface of thick films to be endothermic; hence here we focus on characterizing abrupt, unalloyed interfaces. The ideal work of adhesion for both the (1 0 0) and (1 1 0) abrupt interfaces is predicted to be ∼5.4 J/m2. We propose that this anomalously strong adhesion between heterogeneous interfaces is derived from significant spin correlations and d-d bonding at the interface.",

keywords = "Adhesion, Chromium, Coatings, Density functional calculations, Iron, Metal-metal interfaces, Metal-metal magnetic thin film structures",

author = "Johnson, {Donald F.} and Jiang, {D. E.} and Carter, {Emily A.}",

note = "Funding Information: This work was supported by a grant from the Army Research Office. Computations were performed on IBM NH-2 SMP P3 machines at the ARL MSRC in Maryland. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.",

year = "2007",

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doi = "10.1016/j.susc.2006.10.034",

language = "English (US)",

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T1 - Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory

AU - Johnson, Donald F.

AU - Jiang, D. E.

AU - Carter, Emily A.

N1 - Funding Information: This work was supported by a grant from the Army Research Office. Computations were performed on IBM NH-2 SMP P3 machines at the ARL MSRC in Maryland. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2007/2/1

Y1 - 2007/2/1

N2 - Properties of the Cr(1 0 0)/Fe(1 0 0) and Cr(1 1 0)/Fe(1 1 0) interfaces are investigated with spin-polarized density functional theory within the generalized gradient approximation (DFT-GGA) for electron exchange and correlation. Contrary to earlier predictions for a monolayer of Cr on bulk Fe, we find intermixing of Cr and Fe at the interface of thick films to be endothermic; hence here we focus on characterizing abrupt, unalloyed interfaces. The ideal work of adhesion for both the (1 0 0) and (1 1 0) abrupt interfaces is predicted to be ∼5.4 J/m2. We propose that this anomalously strong adhesion between heterogeneous interfaces is derived from significant spin correlations and d-d bonding at the interface.

AB - Properties of the Cr(1 0 0)/Fe(1 0 0) and Cr(1 1 0)/Fe(1 1 0) interfaces are investigated with spin-polarized density functional theory within the generalized gradient approximation (DFT-GGA) for electron exchange and correlation. Contrary to earlier predictions for a monolayer of Cr on bulk Fe, we find intermixing of Cr and Fe at the interface of thick films to be endothermic; hence here we focus on characterizing abrupt, unalloyed interfaces. The ideal work of adhesion for both the (1 0 0) and (1 1 0) abrupt interfaces is predicted to be ∼5.4 J/m2. We propose that this anomalously strong adhesion between heterogeneous interfaces is derived from significant spin correlations and d-d bonding at the interface.

KW - Adhesion

KW - Chromium

KW - Coatings

KW - Density functional calculations

KW - Iron

KW - Metal-metal interfaces

KW - Metal-metal magnetic thin film structures

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U2 - 10.1016/j.susc.2006.10.034

DO - 10.1016/j.susc.2006.10.034

M3 - Article

AN - SCOPUS:33846372952

SN - 0039-6028

VL - 601

SP - 699

EP - 705

JO - Surface Science

JF - Surface Science

IS - 3

ER -

Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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