Actions for Structural modifications due to interface chemistry at metal-nitride interfaces [electronic resource].

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Structural modifications due to interface chemistry at metal-nitride interfaces [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 2015.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
Article numbers 17,380 : digital, PDF file
Additional Creators
Los Alamos National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
Based on accurate first principles density functional theory (DFT) calculations, an unusual phenomenon of interfacial structural modifications, due to the interface chemistry influence is identified at two metal-nitride interfaces with strong metal-nitrogen affinity, Al/TiN {111} and Al/VN {111} interfaces. It is shown that at such interfaces, a faulted stacking structure is energetically preferred on the Al side of the interface. And both intrinsic and extrinsic stacking fault energies in the vicinity Al layers are negligibly small. However, such phenomenon does not occur in Pt/TiN and Pt/VN interfaces because of the weak Pt-N affinity. As a result, corresponding to structural energies of metal-nitride interfaces, the linear elasticity analysis predicts characteristics of interfacial misfit dislocations at metal-nitride interfaces.
Report Numbers
E 1.99:la-ur--15-24249
la-ur--15-24249
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Note
Published through SciTech Connect.
11/27/2015.
"la-ur--15-24249"
"srep17380"
Scientific Reports 5 ISSN 2045-2322 AM
S. K. Yadav; S. Shao; J. Wang; X. -Y. Liu.
Funding Information
AC52-06NA25396
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