Comparative first-principles study of the (TiZrHfNbTa)B2 high entropy solid solution and its constituent binary diborides

Abstract

The stability, electronic and phonon structures, optical, mechanical and thermodynamic properties of the random high entropy (TiZrHfNbTa)B2 solid solution (alloy) were studied in comparison with those of TiB2, ZrB2, HfB2, NbB2 and TaB2 using first-principles calculations. The mixing enthalpy of −0.842 kJ/mol of atoms for the high entropy diboride points to that it is stable against decomposition into the constituting binary diborides. All the diborides studied are thermodynamically, mechanically and dynamically stable. The dielectric function, reflectivity and extinction coefficient of the diboride compounds were comprehensively studied. Both (TiZrHfNbTa)B2 and binary diborides are found to be good reflective materials in infrared, visible and ultraviolet regions. The calculated elastic moduli, B/G ratio, Vickers hardness, fracture toughness and Debye temperature of (TiZrHfNbTa)B2 are medium between largest and lowest ones of the constituents, approximately obey the rule of mixture. Calculations of the stress-shear strain relations for (TiZrHfNbTa)B2 point to the possibility of the activation of both basal and prismatic slip systems. The elastic moduli and linear compressibility exhibit the spatial anisotropy inherent to hexagonal structures. The thermodynamic characteristics of the diborides studied are well reproduced in a temperature range up to 800–1000 K.