Abstract
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.
Highlights
During the last decade, high-entropy alloys (HEAs)[1,2] have attracted significant attention as they open up a vast compositional space for alloy design
At the same time, alloying with Cr decreases the volume of the FeCoNiCu host, which is in line with the experimental observation
The calculated lattice parameters for the fcc phase are in good agreement with the available experimental data
Summary
High-entropy alloys (HEAs)[1,2] have attracted significant attention as they open up a vast compositional space for alloy design. Extensive studies have been devoted to design and optimize advanced HEAs with desired properties,[11,12] and it has been determined that alloying has an important impact on the crystalline structure and the subsequent mechanical performance.[13] In the widely studied FeCrCoNiAlx system, for example, the as-cast structure evolves from the initial single fcc phase to a mixture of fcc + bcc duplex phases, and a single bcc phase with the increase of Al concentration.[14,15] In the FeCrCoNiNbx system, it was reported that the addition of Nb promotes the formation of a Laves phase, which brings about the increment in the yield and fracture strength.[16] Despite the appreciable efforts in experiments, a comprehensive theoretical understanding of the alloying effects on the fundamental physical (Published online August 29, 2017)
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