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The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study

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Abstract

Atomistic simulations were performed to investigate the relationships among the misorientation, dislocation density, and grain boundary energy of twist and tilt bi-crystal grain boundaries. In this work, the grain boundary energies were calculated based on the embedded-atom method interatomic potential for Cu. The results show that the dislocation density of the grain boundary changes with the rotation angle, thereby affecting the grain boundary energy. Furthermore, the grain boundary energy of a grain boundary with no dislocations is greater than that of a grain boundary with dislocations, which results from the distribution of the atomic potential energy on the grain boundaries. Additionally, the grain boundary energy increases with the dislocation density of the grain boundary in the case of dislocations on the grain boundary. On this basis, a new relationship is proposed for the misorientation angle and grain boundary energy. We assume that when the driving force of dislocation nucleation breaks through the grain boundary energy barrier, the grain boundary energy declines.

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Data availability

The datasets generated during and/or analyzed during the current study are not publicly available due to further researches based on these datasets are still processing but are available from the corresponding author on reasonable request.

Code availability

The open-source software used in this study are LAMMPS and OVITO, which can be downloaded from the website, and the code scripts for simulation and calculation are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Department of Engineering Mechanics, School of Naval Architecture, Ocean and Civil Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China

    Ke Wang, WeiGang Zhang, JinQuan Xu & WenJiao Dan

  2. State Key Laboratory of Ocean Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China

    JinQuan Xu

  3. Lab of Civil and Structural Engineering, College of Architecture, Anhui Science and Technology University, Bengbu, Anhui, China

    WenJiao Dan

Authors
  1. Ke Wang
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  2. WeiGang Zhang
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  4. WenJiao Dan
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Contributions

Ke Wang designed the study, provided most data, and wrote the paper. WeiGang Zhang assisted drafting, revising, and correcting the paper. JinQuan Xu assisted as supervisor in designing the study and correcting the paper. WenJiao Dan contributed in calculations and in analysis of data.

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Correspondence to WenJiao Dan.

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Wang, K., Zhang, W., Xu, J. et al. The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study. J Mol Model 28, 47 (2022). https://doi.org/10.1007/s00894-022-05037-7

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  • DOI: https://doi.org/10.1007/s00894-022-05037-7

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