Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory

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-Grü neisen model. It is found that FeCoNiCuCr possesses a slightly larger thermal expansion coefficient than do the other alloys considered here.

Theoretical study of the mechanical properties of CrFeCoNiMox (0.1 ≤ x ≤ 0.3) alloys

“…Based on the EMTO-CPA method, many works have been done on HEAs. [31][32][33][34][35][36] Huang et al 31 studied the thermal expansion, elastic, and magnetic properties of FeCoNiCu-based HEAs by using the EMTO-CPA method, the calculated results were in line with the available experimental and theoretical data. Ge et al 32 applied this approach to research the elastic and thermal properties of single-phase ternary and quaternary AlTiCrNbMo refractory HEAs, and Li investigated the third-order elastic constants and related elastic anharmonic properties of three fcc paramagnetic HEAs by means of the EMTO-CPA method.…”

“…The CrFeCoNi-based HEAs are frequently studied during the theoretical analysis of the properties of HEAs, including VCrFeCoNi, 9 AlCrMnFeCoNi, 25 FeCoNiCuCr, 31 CrMnFeCoNi, 33 etc., and the calculated results are in line with the available experimental data. To the best of our knowledge, however, there is no theoretical study on the mechanical properties of CrFeCoNi-based HEAs with different Mo contents, but only a few experimental analyses.…”

A Review of Multi-Scale Computational Modeling Tools for Predicting Structures and Properties of Multi-Principal Element Alloys

“…Such studies and models are scarce in the literature, and also for verification and validation of such models high-throughput and in-situ experiments are required. [129,130]; i: [131,132]; j: [133][134][135][136][137][138][139][140][141].…”

“…First-principles approaches were applied to investigate the magnetic and thermal properties of FeCoNiCu-based MPE alloys by Huang et al [129], and L1 2 (Co,Ni) 3 (Al,Mo,Nb) phases by Yao et al [71], providing data for the design of novel tungsten-free high-temperature Co based MPE alloys. In another study and by employing the EMTO-CPA method, Cao et al [92] predicted that the addition of Al slightly decreased the thermodynamic stability of bcc Al x MoNbTiV MPE alloys [92].…”

Mechanical properties of CrFeCoNiCux (0 ≤ x ≤ 0.3) HEAs from first-principles calculations

“…1,2 Due to the high entropy, 3 severe lattice distortion, 4 sluggish diffusion, 5 and Cocktail effects, 6 promoting the alloy forms a simple solid solution, such as a face-centered cubic (fcc) phase, body-centered cubic (bcc) phase or hexagonal closepacked (hcp) phase or their mixtures, rather than a complex crystal structure with multiple phases and intermetallic compounds. [7][8][9][10][11][12] Moreover, making the special mixture reects many outstanding properties, including high hardness, 8 high strength, 13 corrosion resistance, 14 wear resistance, 15 and electromagnetic properties, 16 which cannot be matched by traditional alloys. Thereby, HEAs have become one of the hotspots in material research in recent years.…”