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

被引：33

作者：

Johnson, Donald F.

Jiang, D. E.

Carter, Emily A. ^{[1
]}

机构：

[1] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA

[2] Princeton Univ, Program Appl & Computat Math, Princeton, NJ 08544 USA

[3] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[4] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA

来源：

SURFACE SCIENCE | 2007年 / 601卷 / 03期

关键词：

metal-metal magnetic thin film structures; metal-metal interfaces; density functional calculations; adhesion; iron; chromium; coatings;

D O I：

10.1016/j.susc.2006.10.034

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Properties of the Cr(100)/Fe(100) and Cr(110)/Fe(110) 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 (100) and (110) abrupt interfaces is predicted to be similar to 5.4 J/m(2). We propose that this anomalously strong adhesion between heterogeneous interfaces is derived from significant spin correlations and d-d bonding at the interface. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：699 / 705

页数：7

共 40 条

[1] HIGH-TEMPERATURE MOMENT-VOLUME INSTABILITY AND ANTI-INVAR OF GAMMA-FE [J].