Elastic properties of face-centered cubic, body-centered cubic and hexagonal high entropy alloys by MaxEnt approach

By first-principles calculation, we studied the elastic properties of face-centered cubic (FCC), body-centered cubic (BCC) and hexagonal high-entropy alloys (HEAs). A new model Maximum Entropy Approach (MaxEnt) was adopted. The lattice parameters, elastic constants, bulk moduli (B), shear moduli and Poisson’s ratio were obtained and made a comparison with the available experimental data, the results show the accuracy of MaxEnt approach. Because of the periodic boundary condition, a smaller MaxEnt structure can not adequately represent the disordered state of HEA, a larger supercell would have been a lot closer to real disordered state of HEA. So the influence of supercell size on calculated results was studied. We found that supercell size shows significant influence on elastic properties, but the influence of magnetic is negligible. The calculated results of AlNb 1.5 Ta 0.5 Ti 1.5 Zr 0.5 show that MaxEnt has the potential to simulate HEAs with complex element concentrations. The results of (HfZrTaNbTi)B 2 demonstrate the cocktail effect of HEAs.