Institute of Laser and Optoelectronics Intelligent Manufacturing, Wenzhou University, Wenzhou, China

K. A. Osintsev, PhD in Engineering, Postdoctoral Researcher, e-mail: kirosintsev@gmail.com

Siberian State Industrial University, Novokuznetsk, Russia
V. S. Panova, Junior Researcher, e-mail: panova_vs@sibsiu.ru
S. V. Konovalov*, Professor, Doctor of Technical Sciences, Vice-Rector for Research and Innovation, e-mail: konovalov@sibsiu.ru
I. A. Panchenko, Candidate of Technical Sciences, Head of the Laboratory of Electron Microscopy and Image Processing, e-mail: i.r.i.ss@yandex.ru

*Correspondence author.

In this paper the elastic properties of CoCrFe_xMn_{(40 – x)}Ni alloys (x = 5, 10, 15, 20, 25, 30, 35 at.%) were studied using the virtual crystal approximation (VCA) method in the Quantum Espresso software at 0 K temperature. The aim of the study was to determine the applicability of this method to high entropy alloys of the Co – Cr – Fe – Mn – Ni system and to investigate the influence of Fe and Mn content on lattice parameters and elastic properties. The results showed that the lattice parameters calculated by the VCA method were on average 4% lower than those of the cast samples obtained by XRD analysis. The method showed a tendency for the lattice parameter to decrease with increasing Fe content and decreasing Mn from 3.458 A to 3.450 A (0.3% decrease), which is in agreement with the experimental data. However, the calculated values of Young’s modulus exceed the experimental values by an average factor of two, indicating that the accuracy of the method for estimating the absolute values of elastic moduli is insufficient. The Young’s modulus calculated by the VCA method decreases from 457 GPa to 431 GPa as the Mn content increases and the Fe content decreases. However, experimental findings reveal a more intricate behaviour of the elastic modulus variation, with maximum values attained in alloys containing 35 and 5 at.% Fe, and minimum values observed in alloys approaching equiatomic concentration. Consequently, the VCA method enables the estimation of the direction of change in lattice parameters and elastic properties; however, it is limited in determining their absolute values.

The present study was supported by a grant from the Russian Science Foundation (RSF), grant No. 23-49-00015 (https://rscf.ru/project/23-49-00015/). The authors would like to express their gratitude to Valentina Kuznetsova for her analysis of pseudopotentials and to Vladislav Drobyshev for his assistance with sample preparation and measurement of the elastic modulus of alloys.

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