TY - JOUR
T1 - Ab initio study of Al-ceramic interfacial adhesion
AU - Siegel, Donald J.
AU - Hector, Louis G.
AU - Adams, James
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2003/3/26
Y1 - 2003/3/26
N2 - We present a small database of adhesion energies for Al/ceramic interfaces calculated using density functional methods. In total, 26 distinct interface geometries were examined, in which the ceramic component was varied amongst carbides (WC, VC), nitrides (VN, CrN, TiN), and oxides (formula presented) while including variations in interfacial stacking sequence and ceramic termination (polar and nonpolar). We find that adhesion is smallest (largest) for those interfaces constructed from non-polar (polar) surfaces, regardless of ceramic component. Since the interfacial free energies of all interfaces are relatively small, we examine the extent to which adhesion can be described solely by contributions from the surface energies.
AB - We present a small database of adhesion energies for Al/ceramic interfaces calculated using density functional methods. In total, 26 distinct interface geometries were examined, in which the ceramic component was varied amongst carbides (WC, VC), nitrides (VN, CrN, TiN), and oxides (formula presented) while including variations in interfacial stacking sequence and ceramic termination (polar and nonpolar). We find that adhesion is smallest (largest) for those interfaces constructed from non-polar (polar) surfaces, regardless of ceramic component. Since the interfacial free energies of all interfaces are relatively small, we examine the extent to which adhesion can be described solely by contributions from the surface energies.
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U2 - 10.1103/PhysRevB.67.092105
DO - 10.1103/PhysRevB.67.092105
M3 - Article
AN - SCOPUS:4243469405
VL - 67
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 9
ER -