Abstract
We have performed density functional calculations to investigate the adhesion and electronic structure at interfaces between Al and the refractory transition metal nitrides/carbides VN and VC in order to understand the significance of the ceramic's metalloid component upon interfacial properties. We find that for both systems the preferred bonding site places the metal interfacial atoms above the ceramic's metalloid atoms, and that adhesion energies are comparable to those found for other metals (Ti, Ag) on MgO. The differences in magnitude and rank-ordering of the adhesion energies for the two interfaces are rationalized in terms of the the surface energies of the ceramics. Analysis of the charge density and density of states reveals that covalent Al-C/N bonds constitute the dominant metal-ceramic interaction.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 619-631 |
| Number of pages | 13 |
| Journal | Acta Materialia |
| Volume | 50 |
| Issue number | 3 |
| DOIs | |
| State | Published - Feb 8 2002 |
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Keywords
- Ab initio calculation
- Aluminum
- Carbides
- Interfacial adhesion
- Nitrides
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Materials Science(all)
- Metals and Alloys
Cite this
First-principles study of metal-carbide/nitride adhesion : Al/VC vs. Al/VN. / Siegel, Donald J.; Hector, Louis G.; Adams, James.
In: Acta Materialia, Vol. 50, No. 3, 08.02.2002, p. 619-631.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - First-principles study of metal-carbide/nitride adhesion
T2 - Al/VC vs. Al/VN
AU - Siegel, Donald J.
AU - Hector, Louis G.
AU - Adams, James
PY - 2002/2/8
Y1 - 2002/2/8
N2 - We have performed density functional calculations to investigate the adhesion and electronic structure at interfaces between Al and the refractory transition metal nitrides/carbides VN and VC in order to understand the significance of the ceramic's metalloid component upon interfacial properties. We find that for both systems the preferred bonding site places the metal interfacial atoms above the ceramic's metalloid atoms, and that adhesion energies are comparable to those found for other metals (Ti, Ag) on MgO. The differences in magnitude and rank-ordering of the adhesion energies for the two interfaces are rationalized in terms of the the surface energies of the ceramics. Analysis of the charge density and density of states reveals that covalent Al-C/N bonds constitute the dominant metal-ceramic interaction.
AB - We have performed density functional calculations to investigate the adhesion and electronic structure at interfaces between Al and the refractory transition metal nitrides/carbides VN and VC in order to understand the significance of the ceramic's metalloid component upon interfacial properties. We find that for both systems the preferred bonding site places the metal interfacial atoms above the ceramic's metalloid atoms, and that adhesion energies are comparable to those found for other metals (Ti, Ag) on MgO. The differences in magnitude and rank-ordering of the adhesion energies for the two interfaces are rationalized in terms of the the surface energies of the ceramics. Analysis of the charge density and density of states reveals that covalent Al-C/N bonds constitute the dominant metal-ceramic interaction.
KW - Ab initio calculation
KW - Aluminum
KW - Carbides
KW - Interfacial adhesion
KW - Nitrides
UR - http://www.scopus.com/inward/record.url?scp=0037039702&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037039702&partnerID=8YFLogxK
U2 - 10.1016/S1359-6454(01)00361-5
DO - 10.1016/S1359-6454(01)00361-5
M3 - Article
VL - 50
SP - 619
EP - 631
JO - Acta Materialia
JF - Acta Materialia
SN - 1359-6454
IS - 3
ER -