Grain boundary structure and mobility in high-entropy alloys: A comparative molecular dynamics study on a Σ11 symmetrical tilt grain boundary in face-centered cubic CuNiCoFe

The mechanical properties of high-entropy alloys are superior to those of traditional alloys. However, the key problem of finding a strengthening mechanism is still challenging. In this work, the molecular dynamics method is used to calculate the tensile properties of face-centered cubic Al0.1CoCrFeNi high-entropy alloys containing Σ3 grain boundaries and without grain boundary. The atomic model was established by the melting rapid cooling method, then stretched by the static drawing method. The common neighbor analysis and dislocation extraction algorithm are used to analyze the crystal evolution mechanism of Σ3 grain boundaries to improve the material properties of high-entropy alloys during the tensile test. The results show that compared with the mechanical properties Al0.1CoCrFeNi high-entropy alloys without grain boundary, the yield strength and Young’s modulus of a high-entropy alloy containing Σ3 grain boundary are obviously larger than that of high-entropy alloys without grain boundary. Dislocation type includes mainly 1/6<112> Shockley partial dislocations, a small account of 1/6<110> Stair-rod, 1/2<110>perfect dislocation, and 1/3<111> Hirth dislocations. The mechanical properties of high-entropy alloys are improved by dislocation entanglement and accumulation near the grain boundary.

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Effects of Different Contents of Each Component on the Structural Stability and Mechanical Properties of Co-Cr-Fe-Ni High-Entropy Alloys

Applied Sciences ◽

10.3390/app11062832 ◽

2021 ◽

Vol 11 (6) ◽

pp. 2832

Author(s):

Haibo Liu ◽

Cunlin Xin ◽

Lei Liu ◽

Chunqiang Zhuang

Keyword(s):

Mechanical Properties ◽

Structural Stability ◽

High Entropy Alloys ◽

Face Centered Cubic ◽

Obvious Effect ◽

High Entropy ◽

Precise Control ◽

Component Content ◽

Face Centered ◽

And Performance

The structural stability of high-entropy alloys (HEAs) is closely related to their mechanical properties. The precise control of the component content is a key step toward understanding their structural stability and further determining their mechanical properties. In this study, first-principle calculations were performed to investigate the effects of different contents of each component on the structural stability and mechanical properties of Co-Cr-Fe-Ni HEAs based on the supercell model. Co-Cr-Fe-Ni HEAs were constructed based on a single face-centered cubic (FCC) solid solution. Elemental components have a clear effect on their structure and performance; the Cr and Fe elements have an obvious effect on the structural stability and equilibrium lattice constant, respectively. The Ni elements have an obvious effect on stiffness. The Pugh ratios indicate that Cr and Ni addition may increase ductility, whereas Co and Fe addition may decrease it. With increasing Co and Fe contents or decreasing Cr and Ni contents, the structural stability and stiffness of Co-Cr-Fe-Ni HEAs are improved. The structural stability and mechanical properties may be related to the strength of the metallic bonding and covalent bonding inside Co-Cr-Fe-Ni HEAs, which, in turn, is determined by the change in element content. Our results provide the underlying insights needed to guide the optimization of Co-Cr-Fe-Ni HEAs with excellent mechanical properties.

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Insights into Defect-Mediated Nucleation of Equilibrium B2 Phase in Face-Centered Cubic High-Entropy Alloys

JOM ◽

10.1007/s11837-021-04754-3 ◽

2021 ◽

Author(s):

Abhishek Sharma ◽

Bharat Gwalani ◽

Sriswaroop Dasari ◽

Deep Choudhuri ◽

Yao-Jen Chang ◽

...

Keyword(s):

High Entropy Alloys ◽

Face Centered Cubic ◽

High Entropy ◽

B2 Phase ◽

Face Centered

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Structural and Mechanical Properties of Nanophase Ni: A Molecular-Dynamics Study of the Influence of Grain-Boundary Structure on Elastic and Plastic Behavior

MRS Proceedings ◽

10.1557/proc-492-357 ◽

1997 ◽

Vol 492 ◽

Cited By ~ 1

Author(s):

H. Van Swygenhoven ◽

M. Spaczér ◽

A. Caro

Keyword(s):

Molecular Dynamics ◽

Grain Boundary ◽

Grain Boundaries ◽

Diffusion Mechanism ◽

Distribution Functions ◽

Boundary Structure ◽

Plastic Behavior ◽

Self Diffusion ◽

Common Neighbour ◽

Grain Boundary Structure

ABSTRACTMolecular dynamics computer simulations of high load plastic deformation at temperatures up to 500K of Ni nanophase samples with mean grain size of 5 nm are reported. Two types of samples are considered: a polycrystal nucleated from different seeds, each having random location and random orientation, representing a sample with mainly high angle grain boundaries, and polycrystals with seeds located at the same places as before, but with a limited missorientation representing samples with mainly low angle grain boundaries. The structure of the grain boundaries is studied by means of pair distribution functions, coordination number, atom energetics, and common neighbour analysis. Plastic behaviour is interpreted in terms of grain-boundary viscosity, controlled by a self diffusion mechanism at the disordered interface activated by thermal energy and stress.

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