First principles calculation on electronic structures and mechanical properties of TiCrTaV high–entropy alloy

The formability, electronic structures, Debye temperatures and mechanical properties of TiVCrTa multi-component alloys with different crystal structures are investigated with first principles methods based on plane-wave pseudopotential theory. Results show that the three structures exhibit ductility. The C15 structure (Ti41Cr25Ta12V22) is highly stable and has strong compressibility resistance along the X-axis. And the generation of the C15 structure increase the B value, and thus improves the deformation resistance of the material. The BCC2 structure (Ti27Cr27Ta18V28) partially improves the wear resistance of the material. The BCC1 structure (Ti23Cr25Ta23V29) has strong elastic anisotropy. The largest E value of the two BCC structures is observed in the [111] direction, and the lowest in the [100] direction. The opposite is observed in the C15 structure. The BCC2 structure has a strong covalent bond and thermodynamic stability. The C15 structure has the strongest electron interaction and best atomic bonding and most obvious metallic bonding characteristics.