Grain boundary segregations in high entropy CoNiCrFeMn alloy. Atomistic MD/MC simulation

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Abstract

The formation of grain boundary segregations in the equiatomic high-entropy alloy (HEA) CoNiCrFeMn upon annealing at moderate temperatures was studied using atomistic MD/MC simulation. It has been established that at the early stage of annealing, regardless of the type of grain boundaries (GBs), two types of regions with chemical short-range order Ni–Mn–Cr and Fe–Co are formed in the volume of grains. With increasing annealing time, a pronounced tendency to the formation of unusually wide segregations on the GB is observed. The main element enriching the grain size is Cr, and Fe–Co clusters are displaced to the center of the grain. The influence of GB on the redistribution of alloy components and the phase stability of HEA is discussed.

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About the authors

I. N. Kar’kin

Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences

Email: lidiakarkina@gmail.com
Russian Federation, Ekaterinburg, 620108

L. E. Kar’kina

Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences

Author for correspondence.
Email: lidiakarkina@gmail.com
Russian Federation, Ekaterinburg, 620108

Yu. N. Gornostyrev

Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Scienc

Email: lidiakarkina@gmail.com
Russian Federation, Ekaterinburg, 620108

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Supplementary files

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2. Fig. 1. Fragments of the starting configurations of bicrystals with GZ Σ5{013}<100> (a) and Σ5{012}<100> (b). Green lines show structural units, shaded and unshaded circles show atoms in two neighbouring {100} planes. The distances along the axes are given in Ả.

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3. Fig. 2. Dependence of potential energy on the number of MD/MK steps for a bicrystal with GZ Σ5{013}<100>, T = 723 K.

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4. Fig. 3. Fragment of the configuration of the crystallite with GZ Σ5{013}<100> (a) and the atom distribution function along the direction perpendicular to the GZ plane (b) after 25 × 104 steps of MD/MK modelling. Vertical lines correspond to the starting configuration, solid curves - distribution of the crystallite atom positions after completion of MD/MK modelling. Black dots correspond to Co, blue - Ni, green - Cr, red - Fe, lilac - Mn.

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5. Fig. 4. Fragment of the configuration of a bicrystal with GZ Σ5{012}<100> (a) and the atom distribution function along the OX direction near the GZ (b) after 25 × 104 steps of MD/MK modelling. The vertical lines correspond to the starting configuration, the solid curves are the distribution function of the crystallite atom positions after completion of MD/MK modelling.

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6. Fig. 5. Dependence of alloy element concentration in the region near the GZ on the number of MD/MK simulation steps for GZ Σ5{013}<100> (a) and Σ5{012}<100> (b).

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7. Fig. 6. Variation of Cr, Mn, Ni concentration in the direction perpendicular to the plane of GZ Σ5{013}<100> (a) and GZ Σ5{012}<100> (b). The dotted line shows the starting position of the GZ; the horizontal line is the level of the bicrystal volume-averaged concentration.

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8. Fig. 7. Distribution of atoms in two layers of the equiatomic CoNiCrFeMn alloy crystallite after 25 × 104 MD/MK steps. Red atoms are Fe, black atoms are Co. (a) GZ Σ5{013}<100>; (b) GZ Σ5{012}<100>. The dotted line is the starting position of the centre of the GZ.

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