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The formalism of a new bond order potential is described in detail, including very recent developments-most notably the implementation of a numerically stable recursive algorithm for obtaining the coefficients of the many-atom expansion. This tight-binding Green’s function method is efficient, the computer time scaling linearly with number of atoms. Technical notes on the proof of the central results...
An ab-initio total energy and electronic structure calculation has been performed for Al 13 Ru 4 compound with the Al 13 Fe 4 structure type. It is found to be more stable than the earlier predicted DO 22 structure for the exact 3:1 stoichiometric ruthenium trialuminide Al 3 Ru. Using a frozen-potential method the relative structural...
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