Investigation of the effect of composing elements of CuNiCoFeV high entropy alloy on thermal-elastic properties: An ab initio study

Abstract

In this research, by employing DFT calculation and quasi-harmonic Debye model, the effect of composing element of CuNiCoFeV high entropy alloy on physical and thermal-elastic properties is investigated. In this regard, for an equimolar amount of CuNi, CuNiFe, CuNiCo, CuNiCoFe and CuNiCoFeV alloys with the face center cubic structure, parameters such as Wigner-Seitz radius, Curie temperature, volumetric thermal expansion coefficient, specific heat capacity, elastic constant and polycrystalline elastic moduli is calculated as a function of temperature. The effect of magnetic state of the mentioned equimolar alloys on these parameters is discussed. The results of thermal-elastic calculations show decreasing of elastic constants and polycrystalline elastic moduli such as the bulk modulus, shear modulus, Young's modulus and Poisson's ratio with increasing temperature from 0 K up to 600 K. These results predict the larger value of elastic constants, the bulk modulus, shear modulus and Young's modulus for equimolar alloys contain cobalt rather other present equimolar alloys.