Interactions between screw dislocation and twin boundary in high-entropy alloy: A molecular dynamic study

Dan, Wu; Shuang, Siyao; Liang, Yanxiang; Tian, Xiaobao; Kang, Guozheng; Zhang, Xu

doi:10.1016/j.commatsci.2022.111626

Cited by 11 publications

(2 citation statements)

References 52 publications

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“…In this study, a second nearest-neighbor modified embedded-atom potential developed by Choi et al [59] was adopted to describe the atomic interactions for CoNiCrFeMn HEA. This potential has been carefully benchmarked and successfully applied to predict the thermodynamics and mechanical properties of HEAs in previous studies [11,36,52,59,60]. SFE plays an important role in deformation behaviors, including dislocation gliding, deformation twinning and phase transformation [16,48,61].…”

Section: Model and Simulationsmentioning

confidence: 99%

Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study

Shuang¹,

Liang²,

Yu³

et al. 2022

Modelling Simul. Mater. Sci. Eng.

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Dual-phase high-entropy alloys (DP-HEAs) have been proved to be a kind of promising materials that exhibit a combination of excellent strength and ductility. Previous studies have emphasized the effect of interface and phase volume fraction on mechanical performance in DP-HEAs. However, the deformation mechanisms such as interplays between dislocations and the constituent phases have not been fully understood. Particularly, the research concerning plastic anisotropy in DP-HEAs is still lacking. Here, molecular dynamics simulations are performed to probe the effect of loading orientation on plasticity in the nano-laminated face-centered cubic (FCC)/hexagonal close-packed (HCP) CoNiCrFeMn DP-HEA. Results reveal that a switch from strengthening to softening and back to strengthening is closely related to the activation of different slip systems when tailoring the inclination angles of the nanolaminates with respect to the tensile direction from 0° to 90°. Slip transfer across phase boundaries, phase transformation and the nucleation of shear bands dominate the plasticity in the samples with low, medium and high inclination angles, respectively. Furthermore, the evolution of microstructures, such as dislocations, stacking faults, and FCC/HCP phase are analyzed to study the underlying deformation mechanisms. These results can help understand the plastic anisotropy of DP-HEAs and design alloys with excellent mechanical properties for engineering applications.

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Section: Model and Simulationsmentioning

confidence: 99%

Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study

Shuang¹,

Liang²,

Yu³

et al. 2022

Modelling Simul. Mater. Sci. Eng.

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“…In addition to the casting method, vacuum arc melting [6][7][8][9], pressing [10], and laser cladding [11] can be recalled as common approaches of HEA production. Nevertheless, in addition to experimental studies [12,13] great efforts in the study of the mechanical and physical properties of HEAs are carried out by simulation methods, including first-principles [14] and molecular dynamics (MD) [15] approaches. In some cases, first-principles calculations can be an excellent approach to predict the experimental behavior of HEAs.…”

Section: Introductionmentioning

confidence: 99%

Effect of Segregation on Deformation Behaviour of Nanoscale CoCrCuFeNi High-Entropy Alloy

Kazakov¹,

Yakhin²,

Karimov

et al. 2023

Applied Sciences

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A molecular dynamics (MD) simulation method is used to investigate the effect of grain boundary (GB) segregation on the deformation behavior of bicrystals of equiatomic nanoscale CoCrCuFeNi high-entropy alloy (HEA). The deformation mechanisms during shear and tensile deformation at 300 K and 100 K are analyzed. It is revealed that upon tensile deformation, the stacking fault formation, and twinning are the main deformation mechanisms, while for the shear deformation, the main contribution to the plastic flow is realized through the GB migration. The presence of the segregation at GBs leads to the stabilization of GBs, while during the shear deformation of the nanoscale CoCrCuFeNi HEA without the segregation at GBs, GBs are subject to migration. It is found that the GB segregation can differently influence the plasticity of the nanoscale CoCrCuFeNi HEA, depending on the elemental composition of the segregation layer. In the case of copper and nickel segregations, an increase in the segregation layer size enhances the plasticity of the nanoscale CoCrCuFeNi HEA. However, an increase in the thickness of chromium segregations deteriorates the plasticity while enhancing maximum shear stress. The results obtained in this study shed light on the development of HEAs with enhanced mechanical properties via GB engineering.

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Tensile behavior and microstructural evolution of TiMoZrV HEAs: a molecular dynamics study

Sun,

Zhuo,

Chen

et al. 2024

Appl. Phys. A

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Interactions between screw dislocation and twin boundary in high-entropy alloy: A molecular dynamic study

Cited by 11 publications

References 52 publications

Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study

Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study

Effect of Segregation on Deformation Behaviour of Nanoscale CoCrCuFeNi High-Entropy Alloy

Tensile behavior and microstructural evolution of TiMoZrV HEAs: a molecular dynamics study

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