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Crack propagation mechanism of titanium nano-bicrystal: a molecular dynamics study

  • Regular Article - Computational Methods
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Abstract

The effects of temperature and twin grain boundary position on the crack propagation mechanism of pure \(\upalpha \)-Ti were studied by molecular dynamics simulation. Under room temperature, the twin grain boundary in the intergranular crack model can guide the crack propagation path and the formation of voids intensifies the crack propagation. With the increase of temperature, the brittle–ductile transition of \(\upalpha \)-Ti occurs and the dominant factor of plastic deformation changes from grain boundary to dislocation. When the twin grain boundary is rotated \(90^{\circ }\), the stress–strain curve shows that the elastic modulus and yield strength of the transgranular crack model are better than the intergranular crack model at room temperature. During the tensile process of the transgranular model, the twin boundary improves the strength by hindering the dislocation movement. A new dislocation source is formed at both ends of the grain boundary after fracture, which improves the plasticity.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: This is a theoretical study and no experimental data.]

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Acknowledgements

This work was supported by National Natural Science Foundation of China (Grant Nos. 91860127 and 52075414).

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Authors and Affiliations

  1. School of Mechanical Engineering, Xi’an Jiaotong University, Xi’an, 710049, China

    Hao Wang, Yu Sun, Baijie Qiao & Xuefeng Chen

  2. State Key Laboratory for Manufacturing Systems Engineering, Xi’an Jiaotong University, Xi’an, 710049, China

    Hao Wang, Yu Sun, Baijie Qiao & Xuefeng Chen

Authors
  1. Hao Wang
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  2. Yu Sun
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  3. Baijie Qiao
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  4. Xuefeng Chen
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Contributions

HW carried out the simulation and prepared the original draft. YS designed and supervised the work. BQ and XC provided scientific discussions.

Corresponding author

Correspondence to Yu Sun.

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Wang, H., Sun, Y., Qiao, B. et al. Crack propagation mechanism of titanium nano-bicrystal: a molecular dynamics study. Eur. Phys. J. B 94, 194 (2021). https://doi.org/10.1140/epjb/s10051-021-00199-4

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