Effects of vacancy on the thermodynamic properties of Co-Cr-Fe-Mn-Ni high-entropy alloys

Abstract

As an important product of radiation damage, the vacancy is a topic worthy of our discussion, especially for high-entropy alloys (HEAs). In this work, the phonon density of states (DOS) and thermodynamic properties of Co-Cr-Fe-Mn-Ni HEAs with the vacancy are studied based on the first-principles method. We find that the atomic radius dependent on local chemical environment is related to the phonon information and vibration entropy on the equal molar CoCrNi, CoCrFeNi and CoCrFeMnNi. The vacancy leads to an increase in the vibrational entropy and heat capacity.