Elastic properties of high entropy alloys by MaxEnt approach

By first-principles calculation, elastic properties of seven single phase high-entropy alloys (HEAs) with excellent properties are presented in our work. A new method Maximum Entropy (MaxEnt) was adopted. The method is an algorithm that can be used to study the lattice distortion effect of HEAs. CP2K first-principles simulation package was employed for calculation. The comparison of calculated elastic properties of TaNbHfZrTi with experimental data is made and the agreement is found to be quite good. Elastic properties of AlMoNbTiV are close to the calculated data from Coherent Potential Approximation (CPA), and the reasons were discussed. The influence of lattice distortions on elastic properties were also studied. Furthermore, elastic properties of a series of refractory HEAs were predicted. These results demonstrate that MaxEnt model can properly describe HEAs. (C) 2017 Elsevier B.V. All rights reserved.