Effects of microstructure and temperature on the mechanical properties of nanocrystalline CoCrFeMnNi high entropy alloy under nanoscratching using molecular dynamics simulation

Qi, Yuming; He, Tengwu; Xu, Heming; Hu, Yandong; Wang, Miao; Feng, Miaolin

doi:10.1016/j.jallcom.2021.159516

Cited by 59 publications

(13 citation statements)

References 47 publications

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“…Several studies have found that TB plays a significant role in the deformation behavior of HEAs, such as Tian et al 59 and Qi et al 60 . The remarkable influence of TB on the deformation behavior of HEA is shown based on the results of impact load, deformation behavior, and microstructure evolution.…”

Section: Resultsmentioning

confidence: 99%

Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys

Doan

Fang

Chen

2021

Sci Rep

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Molecular dynamics is applied to explore the deformation mechanism and crystal structure development of the AlCoCrFeNi high-entropy alloys under nanoimprinting. The influences of crystal structure, alloy composition, grain size, and twin boundary distance on the mechanical properties are carefully analyzed. The imprinting load indicates that the highest loading force is in ascending order with polycrystalline, nano-twinned (NT) polycrystalline, and monocrystalline. The change in alloy composition suggests that the imprinting force increases as the Al content in the alloy increases. The reverse Hall–Petch relation found for the polycrystalline structure, while the Hall–Petch and reverse Hall–Petch relations are discovered in the NT-polycrystalline, which is due to the interactions between the dislocations and grain/twin boundaries (GBs/TBs). The deformation behavior shows that shear strain and local stress are concentrated not only around the punch but also on GBs and adjacent to GBs. The slide and twist of the GBs play a major in controlling the deformation mechanism of polycrystalline structure. The twin boundary migrations are detected during the nanoimprinting of the NT-polycrystalline. Furthermore, the elastic recovery of material is insensitive to changes in alloy composition and grain size, and the formability of the pattern is higher with a decrease in TB distance.

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Section: Resultsmentioning

confidence: 99%

Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys

Doan

Fang

Chen

2021

Sci Rep

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“…Qi et al [55] used the MD method with MEAM potential to simulate the microstructure evolution and mechanical properties of CoCrFeMnNi HEAs under nano scratching. Several new behaviors were found in HEAs, such as twin boundary migration and dislocation locks.…”

Section: Calculationsmentioning

confidence: 99%

Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys

Zhang¹,

Yue²

2023

High Entropy Materials - Microstructures and Properties

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High-entropy alloys (HEAs) have attracted the attention of scholars due to their outstanding properties such as excellent fracture, and irradiation resistance for various applications. However, the complex composition space hinders the exploration of new HEAs. The traditional experimental trial-and-error method has a long periodicity and is difficult to understand the complexity of the structural characteristics of HEAs. With the rise of the “Materials Genome Initiative”, simulation methods play an important role in accelerating the development of new materials and speeding up the design process of new HEAs. In this chapter, some of the multi-scale simulation methods, such as density functional theory (DFT) calculations and molecular dynamics (MD) methods, used in designing HEAs and predicting their properties are reviewed. The advantages and limitations of these methods are discussed, and the role of computational simulation methods in guiding experiments is illustrated. This study aims to promote the rapid development of computational simulation methods in HEAs.

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“…Fang et al [25] investigated the deformation and plasticity as well as strength in the dualphase nanocrystalline HEAs with a variable volume fraction of FCC (Face-Centered Cubic) and HCP (Hexagonal Close Packed) phases using atomistic simulations during the tensile tests, which revealed that straininduced phase transformation in dual-phase CoCrFeMnNi HEA improved the ductility and strength of nanocrystalline HEA. Qi et al [7,26,27] found that twinning controlled the inelastic deformation at the low temperature and high strain rate, and dislocation slipping gradually became the main plastic deformation mechanism with the increase in temperature and the reduction in strain rate.…”

Section: Introductionmentioning

confidence: 99%

“…For MD simulations about scratch in CoCrFeMnNi HEAs, Tang and Li [29] reflected that the correspondingly reduced stress concentration and less lattice deterioration helped to absorb more wearing energy before failure. Qi et al [27,30] further revealed that the inelastic deformation of CoCrFeMnNi HEA was affected by the partial dislocations generated during the scratch. Although the microscopic deformation behavior of CoCrFeMnNi HEA in nano-scratch had been preliminarily investigated, the effect of surface morphology density on the scratch behavior of single crystal CoCrFeMnNi HEA and its deformation mechanism at the atomic scale were not yet reported.…”

Section: Introductionmentioning

confidence: 99%

Atomistic study on the nano-scratch mechanism of CoCrFeMnNi high-entropy alloy at different morphology densities

Wang

Luo

Wang

et al. 2023

Mater. Res. Express

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The physical nature of the scratch behavior of CoCrFeMnNi HEA and its deformation mechanism at different morphology densities are investigated by molecular dynamics (MD) simulations. The results show that the groove morphology contributes to the reduction of surface plastic deformation and exhibits a friction-reducing effect. As the morphology density decreases, the surface deformation and atom pile-up decrease, and the plastic deformation in the scratch region decreases, resulting in a further enhancement of the friction reduction effect. The increase of scratch depth intensifies the plastic deformation of the specimens, and the average scratch coefficient of friction increases with the increase in scratch depth. The dominant plastic deformation mechanism in the scratch deformation of CoCrFeMnNi HEA with different morphology densities is the slip deformation of Shockley partial dislocations. The MD simulations are verified further by qualitatively comparing them with corresponding experimental observations of CoCrFeMnNi HEA.

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Effects of microstructure and temperature on the mechanical properties of nanocrystalline CoCrFeMnNi high entropy alloy under nanoscratching using molecular dynamics simulation

Cited by 59 publications

References 47 publications

Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys

Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys

Simulation and Calculation for Predicting Structures and Properties of High-Entropy Alloys

Atomistic study on the nano-scratch mechanism of CoCrFeMnNi high-entropy alloy at different morphology densities

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