基于原子模拟的金属<strong>Fe</strong>晶界能与晶界取向相关性分析

doi:10.11900/0412.1961.2023.00172

金属学报

2024, Vol. 60

Issue (9): 1289-1298 DOI: 10.11900/0412.1961.2023.00172

研究论文

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基于原子模拟的金属Fe晶界能与晶界取向相关性分析

黄曾鑫¹, 蒋逸航², 赖春明³, 吴庆捷², 刘大海²(

), 杨亮²(

)

^1.南昌航空大学工程训练中心南昌 330063
^2.南昌航空大学航空制造工程学院南昌 330063
^3.湖南化工职业技术学院机电工程学院株洲 412000

Analysis of the Correlation Between the Energy and Crystallographic Orientation of Grain Boundaries in Fe Based on Atomistic Simulations

HUANG Zengxin¹, JIANG Yihang², LAI Chunming³, WU Qingjie², LIU Dahai²(

), YANG Liang²(

)

^1.Engineering Training Center, Nanchang Hangkong University, Nanchang 330063, China
^2.School of Aeronautical Manufacturing Engineering, Nanchang Hangkong University, Nanchang 330063, China
^3.School of Mechanical and Electrical Engineering, Hunan Chemical Vocational Technology College, Zhuzhou 412000, China

引用本文:

黄曾鑫, 蒋逸航, 赖春明, 吴庆捷, 刘大海, 杨亮. 基于原子模拟的金属Fe晶界能与晶界取向相关性分析[J]. 金属学报, 2024, 60(9): 1289-1298.
Zengxin HUANG, Yihang JIANG, Chunming LAI, Qingjie WU, Dahai LIU, Liang YANG. 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.

全文: PDF(1897 KB) HTML

摘要:

晶界能(γ)会显著影响金属材料的诸多物理和力学性能，然而bcc金属内γ与晶界取向间相关性特征的认识仍非常有限。为揭示这些潜在特征，本研究采用截断球状双晶分子动力学模型，计算了bcc金属Fe内涵盖0°~180°取向差角(θ)、40个取向差轴( O )共1568组倾斜晶界的能量，统计性分析了γ与晶界取向参数的相关性并揭示了相关机理。结果表明，对于具有不同 O 的晶界，γ随θ的变化趋势在大角度范围内会存在显著差异；从统计性角度来看，γ在θ和偏转角较小时整体上随这2类角度的增大而提高，随后整体保持平稳。非重位点阵晶界的能量并不高于重位点阵(coincidence site lattice，CSL)晶界，在较小θ范围内随θ的变化趋势与CSL晶界相同。当 O 从取向投影三角形的内部向边部再向顶点变化时，倾斜晶界结构的对称性整体上逐渐升高从而对应能量逐渐降低，<111>顶点附近的能量整体最低。具有低Miller指数或高密排晶界面的晶界并不一定具有较低能量，γ整体上随晶界面对应表面能的增大而升高直至整体保持平稳。γ与重位因子(Σ)整体上无可见相关性，但固定 O 下γ(θ)曲线上的能量低谷一般都位于具有极小Σ的晶界。此外，还发现bcc金属中γ与晶界取向之间潜在的相关性及规律与fcc金属部分相似或相同。

关键词 ：晶界, 晶界能, 晶体取向, bcc, 原子模拟

Abstract：

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.

Key words： grain boundary grain boundary energy crystallographic orientation bcc atomistic simulation

收稿日期: 2023-04-17

ZTFLH:

TG111

基金资助:国家自然科学基金项目(52065045);江西省杰出青年人才计划项目(20192BCBL23002)

通讯作者: 刘大海，dhliu@nchu.edu.cn，主要从事电磁成形方面的研究
杨亮，L.yang@nchu.edu.cn，主要从事多尺度模拟方面的研究

Corresponding author: LIU Dahai, professor, Tel: 15180185399, E-mail: dhliu@nchu.edu.cn
YANG Liang, Tel: 17770181534, E-mail: L.yang@nchu.edu.cn

作者简介: 黄曾鑫，女，1995年生，硕士

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https://www.ams.org.cn/CN/10.11900/0412.1961.2023.00172 或 https://www.ams.org.cn/CN/Y2024/V60/I9/1289

图1 球状双晶模型构建特定取向差(Δ g )和特定晶界面取向( n )晶界示意图

图2 晶界能库中部分取向差轴( O )下晶界的能量(γ)随取向差角(θ)的变化

图3 晶界能库中所有晶界的能量以及拟合所得晶界能随θ的变化

图4 晶界能库中所有晶界的能量随偏转角(α)的变化

图5 以不同形式呈现的数据库中晶界能随取向差轴的变化

图6 以不同形式呈现的数据库中晶界能随晶界面取向的变化

图7 金属Fe中部分自由表面对应表面能以及数据库中晶界面对应表面能和晶界能随表面能的变化

图8 数据库中所有晶界的能量和部分固定取向差轴下晶界的能量与重位因子(Σ)的相关性

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