具有溶质原子偏析的多个 Al Σ5(210)晶界的结构演变和力学响应:第一原理研究

IF 3 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Materialia Pub Date : 2024-07-29 DOI:10.1016/j.mtla.2024.102193
Liang Zhang , Zhihui Zhang , Xuan Zhang , Yasushi Shibuta , Xiaoxu Huang
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摘要

溶质原子的晶界(GB)偏析是影响材料微观结构和宏观性能的一个关键因素。本研究通过第一性原理计算研究了溶质原子(镁和铜)偏析对铝基态Σ5(210) 晶界(GB-Ⅰ)和Σ5(210) 晶界(GB-Ⅱ和GB-Ⅲ)结构演化和力学响应的影响。计算了多重Σ5(210) GB 的 GB 能、偏析能和理论抗拉强度。结果表明,镁原子和铜原子都倾向于在边界面上偏析,从而降低了 GB 能量,提高了 GB 的稳定性。铜原子的偏析比镁原子的偏析更显著地降低了 GB 能量。溶质原子的偏析可将对称的 GB 结构改变为不对称的 GB 结构,或诱发 GB 相变。GB-I 的理论强度弱于具有较高 GB 能量的可转移 GB-II,这表明具有较高能量的晶界并不一定不稳定。此外,溶质原子偏析对 GB 强度的影响不仅取决于元素类型,还取决于具体的 GB 结构。在 GB-I 和 GB-II 中,镁偏析的削弱作用是由于弱镁铝键扩大了 GB 的低电荷密度区,增加了 GB 的自由体积。铜偏析对 GB-I 和 GB-II 的强化作用主要取决于 GB 断裂路径上的 AlCu 键比 AlAl 键更强。镁和铜偏析增强了 GB-III 的强度,这归因于溶质原子偏析引起的 GB 结构相变。计算结果进一步阐明了元素偏析与晶界特征之间的关系。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Structural evolution and mechanical response of multiple Al Σ5(210) grain boundaries with segregation of solute atoms: First-principles study

Grain boundary (GB) segregation of solute atoms is a key factor affecting the microstructure and macroscopic properties of materials. In this study, first-principles calculations were carried out to investigate the effect of solute atoms (Mg and Cu) segregation on the structural evolution and mechanical response of Al ground-state Σ5(210) GB (GB-Ⅰ) and metastable Σ5(210) GBs (GB-Ⅱ and GB-Ⅲ). The GB energy, segregation energy, and the theoretical tensile strength of the multiple Σ5(210) GBs were calculated. The results show that both Mg and Cu atoms tend to segregate in the boundary plane, thus reducing GB energy and improving GB stability. The segregation of Cu atoms reduced the GB energy more significantly than that of Mg atoms. The segregation of solute atoms can change the symmetric GB structure into an asymmetric one or induce GB phase transformation. The theoretical strength of GB-I is weaker than that of the metastable GB-II with higher GB energy, suggesting that grain boundaries with higher energy are not necessarily unstable. In addition, the effect of solute atom segregation on the GB strength depends not only on the type of element but also on the specific GB structure. The weakening effect of Mg segregation in GB-I and GB-II is due to the weak MgAl bond which enlarges the low charge density region of GB and increases the free volume of GB. The strengthening of GB-I and GB-II by Cu segregation mainly depends on the stronger AlCu bond than AlAl bond along the GB fracture path. The enhanced strength of GB-III with Mg and Cu segregation is attributed to the GB structural phase transformation caused by the segregation of solute atoms. The calculation results further elucidate the relationship between element segregation and grain boundary characteristics.

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来源期刊
Materialia
Materialia MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
6.40
自引率
2.90%
发文量
345
审稿时长
36 days
期刊介绍: Materialia is a multidisciplinary journal of materials science and engineering that publishes original peer-reviewed research articles. Articles in Materialia advance the understanding of the relationship between processing, structure, property, and function of materials. Materialia publishes full-length research articles, review articles, and letters (short communications). In addition to receiving direct submissions, Materialia also accepts transfers from Acta Materialia, Inc. partner journals. Materialia offers authors the choice to publish on an open access model (with author fee), or on a subscription model (with no author fee).
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