A DFT based computation of structural, elastic and mechanical properties of VCo2Al

The inherent exotic properties of Heuslers have drawn great research attention in the field of material science. In present work, the first principle study of structural, elastic and mechanical properties of VCo₂Al has been made using Density Functional Theory (DFT) within generalized gradient approximation (GGA). The structural parameters have been evaluated by performing optimization of VCo₂Al at 0 GPa. The computed values of elastic constants (C₁₁, C₁₂, C₄₄) confirm the mechanical stability. The mechanical constants signify brittle and covalent bonding of VCo₂Al. It is worth mentioning that elastic and mechanical properties have been reported for the first time.