Abstract
The influence of oxygen content and transition metal valence electron concentration on the phase stability and elastic properties of cubic M0.5Al0.5N1−xOx (M = Sc, Ti, V, Cr; x = 0 – 0.5) was studied using ab initio calculations. The negative value of enthalpy of mixing was observed for all phases indicating full miscibility of M0.5Al0.5N with the hypothetical M0.5Al0.5O. Bulk moduli are decreased as x in M0.5Al0.5N1−xOx is increased. This can be understood based on the electronic structure. As N is substituted by O, there are no noticeable changes in the chemical bonding nature. However, O is more electronegative than N, giving rise to an increase in the ionic character of the overall bonding. In spite of that, the M – O bond in M0.5Al0.5N1−xOx is longer than the corresponding M–N bond, which implies that this bond becomes weaker. Hence, we propose that the decrease of bulk moduli upon O incorporation into M0.5Al0.5N1−xOx is caused by weaker M–O bonds.
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