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Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy

1
College of Vanadium and Titanium, Panzhihua University, Panzhihua 617000, China
2
Condensed Matter Science and Technology Institute and Department of Physics, Harbin Institute of Technology, Harbin 150080, China
*
Author to whom correspondence should be addressed.
Materials 2019, 12(7), 1010; https://doi.org/10.3390/ma12071010
Received: 5 March 2019 / Revised: 19 March 2019 / Accepted: 26 March 2019 / Published: 27 March 2019
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Abstract

Using the molecular dynamics method, the melting character, mechanical properties, microstructures, and strain deformation mechanisms of nanocrystalline CoCrFeNiMn high-entropy alloy are systematically investigated in the present work. The simulation results suggest that the melting point in CoCrFeNiMn high-entropy alloy decreases with the grain size, decreasing from 3.6 to 2.0 nm. The grain size has a significant effect on shear and Young’s modulus compared to bulk modulus. The stress-strain simulation demonstrates that the ultimate tensile strength decreases with the decrease of the grain size, while the plastic deformation increases with the decrease in grain size. While the average grain size decreases to 2.0 nm, the amorphization induced by small grain size reduces plastic deformation. The common neighbor analysis shows that the face-centered cubic (FCC) composition of CoCrFeNiMn decreases gradually with decreasing grain size. For the sample with a grain size of 2.0 nm, the FCC composition is about 19% at a strain of 20%, accompanied by severe amorphization. The inverse Hall-Petch effect is observed for nanocrystalline CoCrFeNiMn high-entropy alloy in the present simulations. The atomic snapshot of CoCrFeNiMn with a grain size of 2.0 nm under the uniaxial strain confirms that the grain shape change, stacking fault formation, and amorphization are important mechanisms of plastic deformation in nanocrystalline high-entropy CoCrFeNiMn. View Full-Text
Keywords: molecular dynamics; CoCrFeNiMn; grain boundary; plastic deformation molecular dynamics; CoCrFeNiMn; grain boundary; plastic deformation
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Hou, J.; Li, Q.; Wu, C.; Zheng, L. Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy. Materials 2019, 12, 1010.

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