Interface structure of α-Mg/14H-LPSO: First-principles prediction and experimental study

IF 5.2 1区化学 Q1 CHEMISTRY, APPLIED

Journal of Rare Earths Pub Date : 2024-07-06 DOI:10.1016/j.jre.2024.07.009

Yuan Shi, Xiaohua Zhang, Hongyan Yue, Chao Li

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Abstract

The interfacial structure of the α-Mg/14H-LPSO phase in rare earth-including magnesium alloy was investigated via high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) imaging and first-principles calculations of density-functional theory. Eleven possible interfacial models were constructed according to the different terminations of the LPSO phase, and the corresponding interfacial energies were calculated, from which the four most stable structures (Ter1-MgY-hollow, Ter2-Zn-hollow, Ter3-MgYII-hollow and Ter4-Mg-bridge) were obtained. The interfacial phase diagrams related to the Y chemical potentials were obtained from the calculations, and the most stable interfacial structure was evaluated. Ter1-MgY-hollow and Ter2-Zn-hollow have the lowest interfacial energies in the range of −0.7 eV < Δμ_Y < −0.6 eV, where fluctuating change of state is the minimized and the interface is the most stable. The separation work of the two models was calculated to predict the bonding strength of the structures at both ends of the interface. The calculation results show that the maximum interfacial separation work is 1.45 J/m² for the interface model of α-Mg and 14H-LPSO phase structure with Ter2-Zn-hollow termination.

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α-Mg/14H-LPSO 的界面结构：第一原理预测与实验研究

通过高角度环形暗场扫描透射电子显微镜（HAADF-STEM）成像和密度泛函理论的第一性原理计算，研究了包括稀土在内的镁合金中α-Mg/14H-LPSO相的界面结构。根据 LPSO 相的不同终止构建了十一种可能的界面模型，并计算了相应的界面能量，从中得到了四种最稳定的结构（Ter1-MgY-空心、Ter2-Zn-空心、Ter3-MgYII-空心和 Ter4-Mg-桥）。通过计算得到了与 Y 化学势相关的界面相图，并评估了最稳定的界面结构。在-0.7 eV < ΔμY < -0.6 eV范围内，Ter1-MgY-空心和Ter2-Zn-空心的界面能最低，其中状态的波动变化最小，界面最稳定。通过计算两种模型的分离功来预测界面两端结构的键合强度。计算结果表明，α-Mg 和 14H-LPSO 相结构与 Ter2-Zn 空心终止的界面模型的最大界面分离功为 1.45 J/m2。

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来源期刊

Journal of Rare Earths 化学-应用化学

CiteScore

8.70

自引率

14.30%

发文量

374

审稿时长

1.7 months

期刊介绍： The Journal of Rare Earths reports studies on the 17 rare earth elements. It is a unique English-language learned journal that publishes works on various aspects of basic theory and applied science in the field of rare earths (RE). The journal accepts original high-quality original research papers and review articles with inventive content, and complete experimental data. It represents high academic standards and new progress in the RE field. Due to the advantage of abundant RE resources of China, the research on RE develops very actively, and papers on the latest progress in this field emerge every year. It is not only an important resource in which technicians publish and obtain their latest research results on RE, but also an important way of reflecting the updated progress in RE research field. The Journal of Rare Earths covers all research and application of RE rare earths including spectroscopy, luminescence and phosphors, rare earth catalysis, magnetism and magnetic materials, advanced rare earth materials, RE chemistry & hydrometallurgy, RE metallography & pyrometallurgy, RE new materials, RE solid state physics & solid state chemistry, rare earth applications, RE analysis & test, RE geology & ore dressing, etc.