Stoichiometry and adhesion of Al/WC

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

Stoichiometry and adhesion of Al/WC

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

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

We examine the relative stability and adhesion of nonstoichiometric (polar) Al/WC interfaces and WC(0001) surfaces using Density Functional Theory as implemented in a planewave, pseudopotential formalism. 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. Based on the surface and interfacial free energies, we find that both the clean surface and the optimal interface geometry are W-terminated. However, the largest adhesion energies are obtained with the C-termination, consistent with an argument based on surface reactivity.

Original language	English (US)
Title of host publication	Materials Research Society Symposium - Proceedings
Editors	V Bulatov, L Colombo, F Cleri, L Lewis, N Mousseau
Volume	677
State	Published - 2001
Externally published	Yes
Event	Advances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales - San Francisco, CA, United States Duration: Apr 16 2001 → Apr 20 2001

Other

Other	Advances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales
Country/Territory	United States
City	San Francisco, CA
Period	4/16/01 → 4/20/01

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials

Cite this

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title = "Stoichiometry and adhesion of Al/WC",

abstract = "We examine the relative stability and adhesion of nonstoichiometric (polar) Al/WC interfaces and WC(0001) surfaces using Density Functional Theory as implemented in a planewave, pseudopotential formalism. 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. Based on the surface and interfacial free energies, we find that both the clean surface and the optimal interface geometry are W-terminated. However, the largest adhesion energies are obtained with the C-termination, consistent with an argument based on surface reactivity.",

author = "Siegel, {Donald J.} and Hector, {Louis G.} and James Adams",

year = "2001",

language = "English (US)",

volume = "677",

editor = "V Bulatov and L Colombo and F Cleri and L Lewis and N Mousseau",

booktitle = "Materials Research Society Symposium - Proceedings",

note = "Advances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales ; Conference date: 16-04-2001 Through 20-04-2001",

}

TY - GEN

T1 - Stoichiometry and adhesion of Al/WC

AU - Siegel, Donald J.

AU - Hector, Louis G.

AU - Adams, James

PY - 2001

Y1 - 2001

N2 - We examine the relative stability and adhesion of nonstoichiometric (polar) Al/WC interfaces and WC(0001) surfaces using Density Functional Theory as implemented in a planewave, pseudopotential formalism. 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. Based on the surface and interfacial free energies, we find that both the clean surface and the optimal interface geometry are W-terminated. However, the largest adhesion energies are obtained with the C-termination, consistent with an argument based on surface reactivity.

AB - We examine the relative stability and adhesion of nonstoichiometric (polar) Al/WC interfaces and WC(0001) surfaces using Density Functional Theory as implemented in a planewave, pseudopotential formalism. 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. Based on the surface and interfacial free energies, we find that both the clean surface and the optimal interface geometry are W-terminated. However, the largest adhesion energies are obtained with the C-termination, consistent with an argument based on surface reactivity.

UR - http://www.scopus.com/inward/record.url?scp=0035559560&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035559560&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:0035559560

VL - 677

BT - Materials Research Society Symposium - Proceedings

A2 - Bulatov, V

A2 - Colombo, L

A2 - Cleri, F

A2 - Lewis, L

A2 - Mousseau, N

T2 - Advances in Materials Therory and Modeling - Bridging Over Multiple Length and Time Scales

Y2 - 16 April 2001 through 20 April 2001

ER -

Stoichiometry and adhesion of Al/WC

Abstract

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ASJC Scopus subject areas

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