Bonding properties and bulk modulus of M4AlC3 (M = V, Nb, and Ta) studied by first‐principles calculations

Abstract We have investigated the bonding properties and bulk modulus of M 4 AlC 3 (M = V, Nb, and Ta) by first‐principles calculations. The calculated cohesive energy indicates the enhancement of bond strength of M 4 AlC 3 as V is replaced by Nb and subsequently by Ta. This conclusion was further confirmed by the analysis of density of states of M 4 AlC 3 . The bulk modulus of M 4 AlC 3 is found to be proportional to its corresponding binary compound MC. The hardness of M 4 AlC 3 was discussed based on the relationship between the bulk modulus and hardness. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)