The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni3Al: A Molecular Dynamics Study

Ding, Jun; Zhang, Sheng-Lai; Tong, Quan; Wang, Lu-Sheng; Huang, Xia; Song, Kun; Lu, Shi-Qing

doi:10.3390/ma13245715

Open AccessArticle

The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni₃Al: A Molecular Dynamics Study

by

Jun Ding

^1,*,

Sheng-Lai Zhang

¹,

Quan Tong

¹,

Lu-Sheng Wang

²,

Xia Huang

^1,*,

Kun Song

¹ and

Shi-Qing Lu

¹

College of Mechanical Engineering, Chongqing University of Technology, Banan, Chongqing 400054, China

²

School of Material Science and Engineering, Hefei University of Technology, Hefei 230009, China

^*

Authors to whom correspondence should be addressed.

Materials 2020, 13(24), 5715; https://doi.org/10.3390/ma13245715

Submission received: 27 October 2020 / Revised: 6 December 2020 / Accepted: 8 December 2020 / Published: 15 December 2020

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Abstract

The effects of grain boundary misorientation angle (θ) on mechanical properties and the mechanism of plastic deformation of the Ni/Ni₃Al interface under tensile loading were investigated using molecular dynamics simulations. The results show that the space lattice arrangement at the interface is dependent on grain boundary misorientations, while the interfacial energy is dependent on the arrangement. The interfacial energy varies in a W pattern as the grain boundary misorientation increases from 0° to 90°. Specifically, the interfacial energy first decreases and then increases in both segments of 0–60° and 60–90°. The yield strength, elastic modulus, and mean flow stress decrease as the interfacial energy increases. The mechanism of plastic deformation varies as the grain boundary misorientation angle (θ) increases from 0° to 90°. When θ = 0°, the microscopic plastic deformation mechanisms of the Ni and Ni₃Al layers are both dominated by stacking faults induced by Shockley dislocations. When θ = 30°, 60°, and 80°, the mechanisms of plastic deformation of the Ni and Ni₃Al layers are the decomposition of stacking faults into twin grain boundaries caused by extended dislocations and the proliferation of stacking faults, respectively. When θ = 90°, the mechanisms of plastic deformation of both the Ni and Ni₃Al layers are dominated by twinning area growth resulting from extended dislocations.

Keywords: Ni/Ni₃Al interface; molecular dynamics; misorientation; mechanism of plastic deformation

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MDPI and ACS Style

Ding, J.; Zhang, S.-L.; Tong, Q.; Wang, L.-S.; Huang, X.; Song, K.; Lu, S.-Q. The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni₃Al: A Molecular Dynamics Study. Materials 2020, 13, 5715. https://doi.org/10.3390/ma13245715

AMA Style

Ding J, Zhang S-L, Tong Q, Wang L-S, Huang X, Song K, Lu S-Q. The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni₃Al: A Molecular Dynamics Study. Materials. 2020; 13(24):5715. https://doi.org/10.3390/ma13245715

Chicago/Turabian Style

Ding, Jun, Sheng-Lai Zhang, Quan Tong, Lu-Sheng Wang, Xia Huang, Kun Song, and Shi-Qing Lu. 2020. "The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni₃Al: A Molecular Dynamics Study" Materials 13, no. 24: 5715. https://doi.org/10.3390/ma13245715

APA Style

Ding, J., Zhang, S.-L., Tong, Q., Wang, L.-S., Huang, X., Song, K., & Lu, S.-Q. (2020). The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni₃Al: A Molecular Dynamics Study. Materials, 13(24), 5715. https://doi.org/10.3390/ma13245715

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The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni₃Al: A Molecular Dynamics Study

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