First-principles study on the interfacial bonding strength and segregation at Mg/MgZn2 matrix interface

IF 15.8 1区材料科学 Q1 METALLURGY & METALLURGICAL ENGINEERING

Journal of Magnesium and Alloys Pub Date : 2024-10-01 DOI:10.1016/j.jma.2022.12.010

Longke Bao , Peng Du , Shengkun Xi , Cuiping Wang , Kaihong Zheng , Rongpei Shi , Guoqiang Xie , Xingjun Liu

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Abstract

To understand the interface characteristics between the precipitate β₂′ and the Mg matrix, and thus guide the development of new Mg-Zn alloys, we investigated the atomic interface structure, work of adhesion (W_ad), and interfacial energy (γ) of Mg(0001)/β₂'(MgZn₂)(0001) interface, as well as the effect of segregation behavior of the introduced transition metal atoms (3d, 4d and 5d) on interfacial bonding strength. The calculated works of adhesion and interfacial energies dementated that the Zn2-terminated MT+HCP configuration is the most stable structure for all considered models. Take the Zn2- MT+HCP interface as the research object, estimated segregated energies (E_seg) reveal that added transition metal atoms prefer to segregate at Mg-I and Mg-II sites. The predicted W_ad and charge density difference results reveal that the segregation of alloying additives employed may all strengthen Mg(0001)/MgZn₂(0001) interface, with the enhancement effect of Os, Re, Tc, W, and Ru at the Mg-II site being the most pronounced.

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Mg/MgZn2基体界面结合强度和偏析的第一性原理研究

为了了解沉淀β2′与镁基体之间的界面特性，从而指导新型镁锌合金的开发，我们研究了 Mg（0001）/β2'（MgZn2）（0001）界面的原子界面结构、粘附功（Wad）和界面能（γ），以及引入的过渡金属原子（3d、4d 和 5d）的偏析行为对界面结合强度的影响。附着力和界面能的计算结果表明，在所有考虑的模型中，Zn2-端MT+HCP构型是最稳定的结构。以 Zn2- MT+HCP 界面为研究对象，估算的分离能（Eseg）显示，添加的过渡金属原子更倾向于分离在 Mg-I 和 Mg-II 位点。预测的 Wad 和电荷密度差结果表明，所采用的合金添加剂的偏析都可能强化 Mg(0001)/MgZn2(0001)界面，其中 Os、Re、Tc、W 和 Ru 对 Mg-II 位点的强化作用最为明显。

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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来源期刊

Journal of Magnesium and Alloys Engineering-Mechanics of Materials

CiteScore

20.20

自引率

14.80%

发文量

审稿时长

59 days

期刊介绍： The Journal of Magnesium and Alloys serves as a global platform for both theoretical and experimental studies in magnesium science and engineering. It welcomes submissions investigating various scientific and engineering factors impacting the metallurgy, processing, microstructure, properties, and applications of magnesium and alloys. The journal covers all aspects of magnesium and alloy research, including raw materials, alloy casting, extrusion and deformation, corrosion and surface treatment, joining and machining, simulation and modeling, microstructure evolution and mechanical properties, new alloy development, magnesium-based composites, bio-materials and energy materials, applications, and recycling.