Atomistic Insights into the Irradiation Resistance of Co-Free High Entropy Alloy FeMnNiCr

doi:10.1007/s40195-024-01738-5

Abstract

Abstract:

We have investigated the displacement cascade irradiation resistance behavior of a cobalt-free high entropy alloy FeMnNiCr using molecular dynamics simulations. The results show that defects in FeMnNiCr form in small clusters, and their migration is significantly inhibited, leading to a higher defect recombination rate and a lower number of residual defects compared to Ni. Additionally, FeMnNiCr exhibits a longer thermal peak life and lower thermal conductivity compared to Ni, providing a longer time for defect migration and combining. The migration of defect clusters in FeMnNiCr displays three-dimensional properties, attributed to its high chemical disorder. After prolonged irradiation, defects in FeMnNiCr stabilize as small clusters, whereas point defects in Ni tend to form large defect clusters and evolve into dislocations. Considering the feature of absence of the element cobalt, our results imply that FeMnNiCr has great potential in application in nuclear energies.

Key words: High entropy alloys, Displacement cascade, Irradiation defects, Molecular dynamics

Chunhui Wang, Lei Guo, Rui Li, Qing Peng. Atomistic Insights into the Irradiation Resistance of Co-Free High Entropy Alloy FeMnNiCr[J]. Acta Metallurgica Sinica (English Letters), 2024, 37(10): 1657-1666.

Figures/Tables 9

Fig. 1 Two displacement cascade models a Ni, b FeMnNiCr. The yellow, green, red, and blue balls represent Fe, Mn, Ni, and Cr, respectively

Fig. 2 Evolution of the number of FPs with respect to time during cascade displacement process for two materials, FeNiMnCr (red line) and Ni (black line), where the PKA energy is EPKA = 30 keV. The inset is the zoom-in of the plot within 20 ps. The Stage I and Stage II are marked

Table 1 Time, number of FPs, and defect recombination rate when reaching the cascade spike and steady state

Sample	Time to peak (ps)	Number of FPs at peak	Time to steady (ps)	Number of surviving FPs	Defect recombination rate
FeMnNiCr	1.77	17,970	79.12	34	99.81%
Ni	1.03	7347	10.34	67	99.08%

Fig. 3 Spatial distribution of defects at the thermal peak for a FeMnNiCr and c Ni, compared to that at the end of the cascade for b FeMnNiCr and d Ni

Fig. 4 Size distribution of defect clusters in FeMnNiCr (yellow) and Ni (green) at the end of cascade: a interstitial clusters, b vacancy clusters, c the largest defect clusters

Fig. 5 a Potential energy in the FeMnNiCr (red) and Ni (green) during displacement cascades. b Temperature of FeMnNiCr and Ni during displacement cascade process

Fig. 6 Migration trajectories of interstitial clusters with 9 atoms: a Ni, T = 800 K; b FeMnNiCr, T = 1200 K

Fig. 7 Dislocation distribution in the system with preset defects at equilibrium: a Ni, b FeMnNiCr. Dislocation distribution in the system at the end of displacement cascade: c Ni, d FeMnNiCr

Fig. 8 Evolution of the number of FPs in three HEAs during displacement cascade process. The red, black, and green lines represent the average value

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