Ab initio Investigation of Al-doped CrMnFeCoNi High-Entropy Alloys

Abstract: High-entropy alloys (HEAs) represent a special group of solid solutions containing five or more principal elements. The new design strategy has attracted extensive attention from the materials science community. The design and development of HEAs with desired properties have become an important subject in materials science and technology. For understanding the basic properties of HEAs, here we investigate the magnetic properties, Curie temperatures, electronic structures, phase stabilities, and elastic properties of paramagnetic (PM) body-centered cubic (bcc) and face-centered cubic (fcc) AlxCrMnFeCoNi (0 ≤ x ≤ 5, in molar fraction) HEAs using the first-principles exact muffin-tin orbitals (EMTO) method in combination with the coherent potential approximation (CPA) for dealing with the chemical and magnetic disorder.Whenever possible, we compare the theoretical predictions to the available experimental data in order to verify our methodology. In addition, we make use of the previous theoretical investigations carried out on AlxCrFeCoNi HEAs to reveal and understand the role of Mn in the present HEAs. The theoretical lattice constants are found to increase with increasing x, which is in good agreement with the available experimental data. The magnetic transition temperature for the bcc structure strongly decreases with x, whereas that for the fcc structure shows a weak composition dependence. Within their own stability fields, both structures are predicted to be PM at ambient conditions. Upon Al addition, the crystal structure changes from fcc to bcc with a broad two-phase field region, in line with the observations. Bain path calculations suggest that within the duplex region both phases are dynamically stable.Comparison with available experimental data demonstrates that the employed approach describes accurately the elastic moduli of the present HEAs. The elastic parameters exhibit complex composition dependences, although the predicted lattice constants increase monotonously with Al addition. The elastic anisotropy is unusually high for both phases. The brittle/ductile transitions formulated in terms of Cauchy pressure and Pugh ratio become consistent only when the strong elastic anisotropy is accounted for. The negative Cauchy pressure of CrMnFeCoNi is found to be due to the relatively low bulk modulus and C12 elastic constant, which in turn are consistent with the relatively low cohesive energy. Our findings in combination with the experimental data suggest anomalous metallic character for the present HEAs system.The work and results presented in this thesis give a good background to go further and study the plasticity of AlxCrMnFeCoNi type of HEAs as a function of chemistry and temperature. This is a very challenging task and only a very careful pre-study concerning the phase stability, magnetism and elasticity can provide enough information to turn my plan regarding ab initio description of the thermo-plastic deformation mechanisms in AlxCrMnFeCoNi HEAs into a successful research.