Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory
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The effects of V, Cr, and Mn on the magnetic, elastic, and thermal properties of FeCoNiCu high-entropy alloy are studied by using the exact muffin-tin orbitals method in combination with the coherent potential approximation. The calculated lattice parameters and Curie temperatures in the face-centered-cubic structure are in line with the available experimental and theoretical data. A significant change in the magnetic behavior is revealed when adding equimolar V, Cr, and Mn to the host composition. The three independent single-crystal elastic constants are computed using a finite strain technique, and the polycrystalline elasticity parameters including shear modulus, Young’s modulus, Pugh ratio, Poisson’s ratio, and elastic anisotropy are derived and discussed. The effects of temperature on the structural parameters are determined by making use of the Debye–Grüneisen model. It is found that FeCoNiCuCr possesses a slightly larger thermal expansion coefficient than do the other alloys considered here.
This work was supported by the Swedish Research Council, the Swedish Foundation for Strategic Research, the Swedish Foundation for International Cooperation in Research and Higher Education, the Carl Tryggers Foundation, the Sweden’s Innovation Agency (VINNOVA Grant No. 2014-03374), the China Scholarship Council, and the Hungarian Scientific Research Fund (OTKA 109570). We acknowledge the Swedish National Supercomputer Centre in Linköping for computer resources.
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