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Full-Text Articles in Physics
Molecular View Of The Interfacial Adhesion In Aluminum‐Silicon Carbide Metal‐Matrix Composites, B. K. Rao, Puru Jena
Molecular View Of The Interfacial Adhesion In Aluminum‐Silicon Carbide Metal‐Matrix Composites, B. K. Rao, Puru Jena
Physics Publications
The binding energies, electron charge transfer,bond lengths, and core level shifts of Al‐Al, Al‐Si, Al‐C, and Si‐C dimers have been calculated self‐consistently using the linear combination of atomic orbitals‐molecular orbital theory. The exchange interactions are treated using the unrestricted Hartree–Fock theory and correlation corrections are included through the Möller–Plesset perturbation scheme up to fourth order. The results are used to understand the nature and strength of bonding at the interface of Al and SiC crystals. The strong bonding of Al‐C dimers compared to Al‐Al and Al‐Si is shown to be responsible for the aluminumcarbide formation at the interface. The charge …
Effect Of Size And Dimensionality On The Magnetic Moment Of Transition Metals, Feng Liu, S. N. Khanna, P. Jena
Effect Of Size And Dimensionality On The Magnetic Moment Of Transition Metals, Feng Liu, S. N. Khanna, P. Jena
Physics Publications
The effect of size and dimensionality on the magnetic moments of Fe, Co, and Ni have been studied theoretically by confining the atoms to various structural forms such as chains, surfaces, and thin films. The size of these systems is controlled by limiting the number of atoms. A new first‐principles theory is developed that enables us to study the electron spin density of states and moments of atoms in clusters containing two to a few thousand atoms. The theory is based upon the elementary principles governing the tight binding and linear combination of atomic orbitals formulations. It contains no adjustable …