Analysis of the Correlation Between the Energy and Crystallographic Orientation of Grain Boundaries in Fe Based on Atomistic Simulations
Received date: 2023-04-17
Revised date: 2023-09-06
Online published: 2023-09-28
Supported by
National Natural Science Foundation of China(52065045);Program Foundation for Distinguished Young Scholars of Jiangxi(20192BCBL23002)
The grain boundary (GB) energy is one of the fundamental structure-dependent properties of GB and plays a crucial role in the GB-related behaviors and properties of polycrystalline materials. An in-depth understanding of GB energy will help to explore the corresponding mechanisms and provide significant guidance for tailoring material properties based on GB engineering. The crystallographic orientation of GB strongly dominates the GB energy. However, a relatively comprehensive understanding of the orientation dependence of the GB energy is still lacking, especially for bcc materials. In this study, the energies of 1568 tilt GBs in bcc Fe, which covers the misorientation angle (θ) of 0°-180° and 40 distinct misorientation axes ( O ), were computed using the cutoff sphere bicrystal molecular dynamics model. The energy dataset was used to statistically analyze the correlation between GB energy (γ) and GB crystallographic orientation, thereby revealing the underlying mechanisms. The results show that the tendencies of γ-θ correlationcan be considerably different in the high-angle range for GBs with distinct O. Statistically, GB energies increase with θ and disorientation angle in the low-angle range and then level off for higher angles. The energies for noncoincident site lattice (non-CSL) GBs are not necessarily higher than those of CSL GBs and follow the same trend in the low-θ range as CSL GBs. The energies of the tilt GBs decrease with the variation of O from the central regions to the edge and then the corners of the stereographic triangle due to the increasing tendency of the symmetry of the boundary structure. Therefore, the lowest energies are observed for GBs with O close to <111>. Relatively low energies are not observed for GBs terminated by low-index or dense planes. The GB energy shows an overall increasing trend with the surface energy of the boundary plane until a plateau in the GB energy is reached. No distinct correlation is observed between the GB energy and coincidence index (Σ) value. However, the cusp in the γ(θ) curve for GBs with a common O is found to be generally located at the GB with a much lower Σ than its neighboring GBs. Additionally, the potential correlations and laws concerning GB energy and its crystallographic orientation for bcc metals are observed to be partially similar or consistent with those of fcc metals.
HUANG Zengxin , JIANG Yihang , LAI Chunming , WU Qingjie , LIU Dahai , YANG Liang . Analysis of the Correlation Between the Energy and Crystallographic Orientation of Grain Boundaries in Fe Based on Atomistic Simulations[J]. Acta Metall Sin, 2024 , 60(9) : 1289 -1298 . DOI: 10.11900/0412.1961.2023.00172
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