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The crystal and electronic structures of D8 l -V 5 SiB 2 and D8 8 -V 5 Si 3 B ternary compounds have been investigated by means of first principle calculations. The calculated structural parameters are in very good agreement with the experimental data. The calculated values of the enthalpies of formation at T = 0 K of the D8 l -V 5 SiB...
The total energies of intermetallic compounds in the Si–Ti system are calculated employing electronic density functional theory (DFT). The calculations are performed for the experimentally observed compounds and selected structures at their ideal stoichiometry. The calculated formation enthalpies are in good agreement with the available experimental data. For the stable intermetallic compounds, the...
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