Adhesion, stability, and bonding at metal/metal-carbide interfaces

Al/WC

Donald J. Siegel, Louis G. Hector, James Adams

Research output: Contribution to journalArticle

159 Citations (Scopus)

Abstract

We examine the relative stability and adhesion of the polar Al(1 1 1)/WC(0 0 0 1) interface using density functional theory. Relaxed atomic geometries and the ideal work of adhesion were calculated for six different interfacial structures, taking into account both W- and C-terminations of the carbide. The interfacial electronic structure was analyzed to determine the nature of metal/carbide bonding. Based on the surface and interfacial free energies, we find that both the clean WC(0 0 0 1) surface and the optimal interface geometry are W-terminated. Although both terminations yield substantial adhesion energies in the range 4-6 J/m2, bonding at the optimal C-terminated structure is nearly 2 J/m2 stronger, consistent with an argument based on surface reactivity. In addition, we examine the effects of Li and Mg alloying elements at the interface, and find that they result in a strain-induced reduction of metal-ceramic adhesion.

Original languageEnglish (US)
Pages (from-to)321-336
Number of pages16
JournalSurface Science
Volume498
Issue number3
DOIs
StatePublished - Feb 20 2002

Fingerprint

carbides
Carbides
adhesion
Adhesion
Metals
metals
Geometry
Cermets
Alloying elements
geometry
Free energy
alloying
Electronic structure
Density functional theory
reactivity
free energy
ceramics
density functional theory
electronic structure
energy

Keywords

  • Adhesion
  • Aluminum
  • Carbides
  • Computer simulations
  • Density functional calculations
  • Surface energy
  • Tribology

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Adhesion, stability, and bonding at metal/metal-carbide interfaces : Al/WC. / Siegel, Donald J.; Hector, Louis G.; Adams, James.

In: Surface Science, Vol. 498, No. 3, 20.02.2002, p. 321-336.

Research output: Contribution to journalArticle

Siegel, Donald J. ; Hector, Louis G. ; Adams, James. / Adhesion, stability, and bonding at metal/metal-carbide interfaces : Al/WC. In: Surface Science. 2002 ; Vol. 498, No. 3. pp. 321-336.
@article{3b1bd1e24ed54c04be12276054668b6a,
title = "Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC",
abstract = "We examine the relative stability and adhesion of the polar Al(1 1 1)/WC(0 0 0 1) interface using density functional theory. Relaxed atomic geometries and the ideal work of adhesion were calculated for six different interfacial structures, taking into account both W- and C-terminations of the carbide. The interfacial electronic structure was analyzed to determine the nature of metal/carbide bonding. Based on the surface and interfacial free energies, we find that both the clean WC(0 0 0 1) surface and the optimal interface geometry are W-terminated. Although both terminations yield substantial adhesion energies in the range 4-6 J/m2, bonding at the optimal C-terminated structure is nearly 2 J/m2 stronger, consistent with an argument based on surface reactivity. In addition, we examine the effects of Li and Mg alloying elements at the interface, and find that they result in a strain-induced reduction of metal-ceramic adhesion.",
keywords = "Adhesion, Aluminum, Carbides, Computer simulations, Density functional calculations, Surface energy, Tribology",
author = "Siegel, {Donald J.} and Hector, {Louis G.} and James Adams",
year = "2002",
month = "2",
day = "20",
doi = "10.1016/S0039-6028(01)01811-8",
language = "English (US)",
volume = "498",
pages = "321--336",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier",
number = "3",

}

TY - JOUR

T1 - Adhesion, stability, and bonding at metal/metal-carbide interfaces

T2 - Al/WC

AU - Siegel, Donald J.

AU - Hector, Louis G.

AU - Adams, James

PY - 2002/2/20

Y1 - 2002/2/20

N2 - We examine the relative stability and adhesion of the polar Al(1 1 1)/WC(0 0 0 1) interface using density functional theory. Relaxed atomic geometries and the ideal work of adhesion were calculated for six different interfacial structures, taking into account both W- and C-terminations of the carbide. The interfacial electronic structure was analyzed to determine the nature of metal/carbide bonding. Based on the surface and interfacial free energies, we find that both the clean WC(0 0 0 1) surface and the optimal interface geometry are W-terminated. Although both terminations yield substantial adhesion energies in the range 4-6 J/m2, bonding at the optimal C-terminated structure is nearly 2 J/m2 stronger, consistent with an argument based on surface reactivity. In addition, we examine the effects of Li and Mg alloying elements at the interface, and find that they result in a strain-induced reduction of metal-ceramic adhesion.

AB - We examine the relative stability and adhesion of the polar Al(1 1 1)/WC(0 0 0 1) interface using density functional theory. Relaxed atomic geometries and the ideal work of adhesion were calculated for six different interfacial structures, taking into account both W- and C-terminations of the carbide. The interfacial electronic structure was analyzed to determine the nature of metal/carbide bonding. Based on the surface and interfacial free energies, we find that both the clean WC(0 0 0 1) surface and the optimal interface geometry are W-terminated. Although both terminations yield substantial adhesion energies in the range 4-6 J/m2, bonding at the optimal C-terminated structure is nearly 2 J/m2 stronger, consistent with an argument based on surface reactivity. In addition, we examine the effects of Li and Mg alloying elements at the interface, and find that they result in a strain-induced reduction of metal-ceramic adhesion.

KW - Adhesion

KW - Aluminum

KW - Carbides

KW - Computer simulations

KW - Density functional calculations

KW - Surface energy

KW - Tribology

UR - http://www.scopus.com/inward/record.url?scp=0037138527&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037138527&partnerID=8YFLogxK

U2 - 10.1016/S0039-6028(01)01811-8

DO - 10.1016/S0039-6028(01)01811-8

M3 - Article

VL - 498

SP - 321

EP - 336

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 3

ER -