Ab Initio Predicted Alloying Effects on the Elastic Properties of AlxHf1−xNbTaTiZr High Entropy Alloys

Abstract

Abstract:Using ab initio alloy theory, we investigate the equilibrium bulk properties and elastic mechanics of the single bcc solid-solution AlxHf1−xNbTaTiZr (x = 0-0.7, 1.0) high entropy alloys. Ab initio predicted equilibrium volume is consistent with the available experiment. We make a detailed investigation of the alloying effect of Al and Hf on the equilibrium volume, elastic constants and polycrystalline elastic moduli. Results imply that the partial replacement Hf with Al increases the stability of the bcc phase and decreases the ductility of the AlxHf1−xNbTaTiZr HEAs. The inner ductility of Al0.4Hf0.6NbTaTiZr is predicted by the calculations of ideal tensile strength.

First-principles study of the phase stability and elastic properties of TiVNbMoM (M = Al, Sc, Ni and Cu) high entropy alloys

“…They consist of refractory elements such as Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W, etc. Refractory high-entropy alloys are used in aerospace applications due to their superior mechanical and functional properties at high temperatures [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28].…”