Abstract
To clarify the origin of thermal stability of transition metal nitrides, an empirical approach and the DV-Xα molecular orbital calculation for several transition metal nitride have been executed. Thermally stable crystal phases in Mo1-xMXN (M = Nb, Zr, Ti) solid solution and simple transition metal nitrides are classified using the radius ratio of nonmetal to metal atoms and the number of valence electrons. The relationship of the generalized number of valence electrons instead of the average number of valence electrons per atom to the thermal stability of transition metal nitride has been discussed. It has been found that the bond overlap population of metal-metal bond plays an important role on the thermal stability of transition metal nitride.
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