Insight into Physical and Thermodynamic Properties of X 3 Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

摘要

The effects of refractory metals on physical and thermodynamic properties of X 3 Ir (X = Ti, V, Cr, Nb and Mo) compounds were investigated using local density approximation (LDA) and generalized gradient approximation (GGA) methods within the first-principles calculations based on density functional theory. The optimized lattice parameters were both in good compliance with the experimental parameters. The GGA method could achieve an improved structural optimization compared to the LDA method, and thus was utilized to predict the elastic, thermodynamic and electronic properties of X 3 Ir (X = Ti, V, Cr, Nb and Mo) compounds. The calculated mechanical properties (i.e., elastic constants, elastic moduli and elastic anisotropic behaviors) were rationalized and discussed in these intermetallics. For instance, the derived bulk moduli exhibited the sequence of Ti 3 Ir Nb 3 Ir V 3 Ir Cr 3 Ir Mo 3 Ir. This behavior was discussed in terms of the volume of unit cell and electron density. Furthermore, Debye temperatures were derived and were found to show good consistency with the experimental values, indicating the precision of our calculations. Finally, the electronic structures were analyzed to explain the ductile essences in the iridium compounds.