Population analysis solution to hardness enhancement in TiC x N1−x

Abstract: We investigated the hardness enhancement in titanium carbonitrides (TiC x N1−x ) by the population analysis method based on first-principles calculations. Populations for bonds TiC and TiN in TiC x N1−x (0.25<x<0.75) are all positive. The enhanced hardness for titanium carbonitrides is well explained by overlap population analysis. Intrinsic hardness of TiC x N1−x has been calculated based on the obtained overlap populations. The calculated results are in good agreement with the available experimental data. [Copyright &y& Elsevier]