Abstract
Self-consistent FLMTO-GGA calculations are used to analyze the electronic states and energy bands in cubic fluorite-like (Mg2Sn, “Mg2B,” Mg2SnBx) and hexagonal (MgB2) phases of the Mg-Sn-B system. Their electronic structure and chemical bonding are discussed, and their equilibrium lattice parameters, bulk moduli, and the derivatives of their bulk moduli are determined. According to the calculated energies of formation, the stability of the phases in question decreases in the order MgB2 > Mg2Sn > “Mg2B” > Mg2SnB. The positive energies of formation of Mg2SnB and “Mg2B” suggest that the synthesis of these phases from elements (Mg, Sn, and B) under equilibrium conditions is unlikely.
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