Interface bonding of Zr1−xAlxN nanocomposites investigated by x-ray spectroscopies and first principles calculations

Magnuson, Martin, 1965- (författare): Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten

Olovsson, Weine, 1975- (författare): Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten

Ghafoor, Naureen, 1975- (författare): Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten

Odén, Magnus, 1965- (författare): Linköpings universitet,Nanostrukturerade material,Tekniska fakulteten

Hultman, Lars, Professor, 1960- (författare): Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten

(creator_code:org_t)

College Park, MD, United States : American Physical Society, 2020
2020
Engelska.
Ingår i: Physical Review Research. - College Park, MD, United States : American Physical Society. - 2643-1564. ; 2:1

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Abstract Ämnesord

Stäng

The electronic structure, chemical bonding, and interface component in ZrN-AlN nanocomposites formed byphase separation during thin film deposition of metastable Zr1−xAlxN (x = 0.0, 0.12, 0.26, 0.40) are investigatedby resonant inelastic x-ray scattering, x-ray emission, and x-ray absorption spectroscopy and compared to firstprinciples calculations including transitions between orbital angular momentum final states. The experimentalspectra are compared with different interface-slab model systems using first principles all-electron full-potentialcalculations where the core states are treated fully relativistically. As shown in this work, the bulk sensitivity andelement selectivity of x-ray spectroscopy enables one to probe the symmetry and orbital directions at interfacesbetween cubic and hexagonal crystals. We show how the electronic structure develops from local octahedralbond symmetry of cubic ZrN that distorts for increasing Al content into more complex bonding. This results inthree different kinds of bonding originating from semicoherent interfaces with segregated ZrN and lamellar AlNnanocrystalline precipitates. An increasing chemical shift and charge transfer between the elements takes placewith increasing Al content and affects the bond strength and increases resistivity.

Av författaren/redakt...: Magnuson, Martin ...; Olovsson, Weine, ...; Ghafoor, Naureen ...; Odén, Magnus, 19 ...; Hultman, Lars, P ...

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