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

• 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.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering (hsv//eng)

Nyckelord

high-entropy alloys

ab initio

alloying effect

equilibrium bulk properties

elastic anisotropy

ideal tensile strength

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