Effects of grain boundary and chemical short-range order on mechanical properties of NiCoCr multi-principal element alloys: A molecular dynamics simulations

Akter, Rojina; Khan, Mithun; Nobin, Md. Nadim Mahamud; Ali, Md. Shahajan; Hossain, M. M.; Rahaman, Md. Zahidur; Ali, Md. Lokman

doi:10.1016/j.mtcomm.2023.106630

Cited by 10 publications

(2 citation statements)

References 44 publications

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“…Moreover, the simulation assumes perfect defects in polycrystalline CoCrNi MEAs, whereas the experimental samples always contain a variety of defects. However, the hardness results of the CoCrNi MEAs in this study are comparable to the MD results for NiCoCr multi-principal element alloys (MPEAs) from Akter et al (13.6 GPa) [ 50 ]. Moreover, Table 4 shows that the resultant forces are similar to those obtained in a previous study [ 48 ].…”

Section: Resultssupporting

confidence: 84%

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

Lu,

Hung,

Bui

et al. 2024

Beilstein J. Nanotechnol.

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CoCrNi medium-entropy alloys (MEAs) have attracted extensive attention and research because of their superior mechanical properties, such as higher ductility, strength, and toughness. This study uses molecular dynamics (MD) simulations to investigate the cutting behavior of a gradient nanograined (GNG) CoCrNi MEA. Moreover, it explores the influence of relative tool sharpness and rake angle on the cutting process. The results show that an increase in the average grain size of the GNG samples leads to a decrease in the average resultant cutting force, as predicted by the Hall–Petch relationship. The deformation behavior shows that grain boundaries are crucial in inhibiting the propagation of strain and stress. As the average grain size of the GNG sample increases, the range of shear strain distribution and average von Mises stress decreases. Moreover, the cutting chips become thinner and longer. The subsurface damage is limited to a shallow layer at the surface. Since thermal energy is generated in the high grain boundary density, the temperature of the contact zone between the substrate and the cutting tool increases as the GNG size decreases. The cutting chips removed from the GNG CoCrNi MEA substrates will transform into a mixed structure of face-centered cubic and hexagonally close-packed phases. The sliding and twisting of grain boundaries and the merging of grains are essential mechanisms for polycrystalline deformation. Regarding the cutting parameters, the average resultant force, the material accumulation, and the chip volume increase significantly with the increase in cutting depth. In contrast to sharp tools, which mainly use shear deformation, blunt tools remove material by plowing, and the cutting force increases with the increase in cutting-edge radius and negative rake angle.

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Section: Resultssupporting

confidence: 84%

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

Lu,

Hung,

Bui

et al. 2024

Beilstein J. Nanotechnol.

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“…Elastic constants C ij have a major role in determining a material's structural stability and mechanical qualities. 51 These numbers describe how far a substance changes shape under force and then goes back to its original shape when the force is removed. It can be used to investigate the anisotropy, ductility, stability, brittleness, and stiffness of a material.…”

Section: Resultsmentioning

confidence: 99%

Pressure-induced tuning of physical properties in high-throughput metal halide MSn₂Br₅ (M = K, Cs) perovskites for optoelectronic applications

Alam,

Nobin,

Ali

2024

RSC Adv.

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Edge Dislocation and Grain Boundaries Effects on the Mechanical Properties in NiCoAl$N i C o A l$ Medium Entropy Alloy

Khan,

Ali

2024

Adv Eng Mater

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Medium‐entropy alloys (MEAs) are becoming increasingly popular owing to their superior mechanical features. Using molecular dynamics (MD) simulations, we, for the first time, investigate in this work how grain boundaries (GBs) and dislocations affect the mechanical properties of face‐centered cubic (FCC) equiatomic NiCoAl MEA. We analyze lattice distortion, elastic constants and moduli, machinability index, Vickers hardness, and Kleinman parameters to explore how grain boundaries affect NiCoAl MEA. It tends to become more rigid based on the link between its elastic moduli and GBs. Interestingly, our analyses of Cauchy pressure, Poisson’s, and Pugh’s ratios all indicate the ductility of the studied MEA. The investigation of anisotropy factors indicates that NiCoAl MEA exhibits anisotropy, which is reduced by the addition of GBs. Mechanical properties of our considered MEA, such as ductility, fracture toughness, and stability, are significantly influenced by the GBs. Our results show that studying these phenomena can help us design structural nano‐metal materials with superior mechanical properties, allowing them to be used in various applications.This article is protected by copyright. All rights reserved.

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Effects of grain boundary and chemical short-range order on mechanical properties of NiCoCr multi-principal element alloys: A molecular dynamics simulations

Cited by 10 publications

References 44 publications

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

Pressure-induced tuning of physical properties in high-throughput metal halide MSn₂Br₅ (M = K, Cs) perovskites for optoelectronic applications

Edge Dislocation and Grain Boundaries Effects on the Mechanical Properties in NiCoAl$N i C o A l$ Medium Entropy Alloy

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Effects of grain boundary and chemical short-range order on mechanical properties of NiCoCr multi-principal element alloys: A molecular dynamics simulations

Cited by 10 publications

References 44 publications

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

Pressure-induced tuning of physical properties in high-throughput metal halide MSn2Br5 (M = K, Cs) perovskites for optoelectronic applications

Edge Dislocation and Grain Boundaries Effects on the Mechanical Properties in NiCoAl$N i C o A l$ Medium Entropy Alloy

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Pressure-induced tuning of physical properties in high-throughput metal halide MSn₂Br₅ (M = K, Cs) perovskites for optoelectronic applications