First-principles calculations to investigate elastic and thermodynamic properties of FeAlNixCrMn quinternary alloys

Abstract

In this study, the structural stability, elastic properties, and thermodynamic properties of FeAlNixCrMn high-entropy alloys (HEAs) (x = 0, 0.25, 0.5, and 0.75) were systematically studied. The analysis of the total density of states and Debye temperature of FeAlNixCrMn shows that the structural stability of the alloy first increased and then decreased with the increasing of Ni content. According to the elastic constant, the influence of Ni content on the elastic modulus, toughness, brittleness, and elastic anisotropy of FeAlNixCrMn was analyzed. Finally, it is found that the thermal expansion coefficient and heat capacity show shows a strong temperature dependence only at low temperature. Furthermore, the dependence of temperature on the Grüneisen parameter is just the opposite of that of the Debye temperature. This study provides a reference and theoretical guidance for the design and performance prediction of HEAs components.

Keywords

• First principles
• High entropy alloy
• Elastic properties
• Thermodynamic property