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Showing 1 to 4 of 4 for “"Bonding Analysis"”.
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Quantum chemical calculations of transition metal oxynitrides
… in a qualitative way by a detailed chemical bonding analysis with use of the COHP technique. The search for magnetic transition-metal oxynitrides should be focused on manganeseoxynitrid, where the calculated energy difference between the nonmagnetic and ferromagnetic state is large enough to …
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First-Principles Study of Metal-Ceramic Interfaces
Submitted by Meng Tao (mengtao2@illinois.edu) on 2012-11-14T18:24:49Z No. of bitstreams: 1 Siegel_Donald.pdf: 7511521 bytes, checksum: 6f8fb323833d73f093cfa2ec9669d742 (MD5)
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Maßgeschneidertes und Analytik-Ersatz : über die quantenchemischen Untersuchungen einiger ternärer intermetallischer Verbindungen
… via crystal-orbital-Hamilton-population analysis (COHP). The LMTO calculations could also been utilized to describe the electric conductivity along the Mn–Mn double layer. Modern phase change materials are of high technical interest due to their usage in optical storage media. They are …
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Energetics Calculation of {10-12} Twin Nucleation and Growth in Magnesium and Alloys using Density Functional Theory and Atomistic Simulation
… twinning behavior is due to the change in atomic bonding between Mg and solute atoms in terms of electron distribution. The charge density distribution results indicate that the addition of alloying atoms can change the charge density surrounding the alloying atoms. Electrons are more localized …