Uncovering the Interfacial Strengthening Mechanisms of α-Mg/Mg2Sn/β-Li Interfaces Using First-Principle Calculations and HAADF-STEM

材料科学 密度泛函理论 纳米技术 结晶学 化学物理 计算化学 物理 化学
作者
Guangyuan Tian,Junsheng Wang,Shuo Wang,Chengpeng Xue,Hui Su,Xinghai Yang,Quan Li,Zhihao Yang,Yingchun Tian,Zhifei Yan
出处
期刊:ACS Applied Materials & Interfaces [American Chemical Society]
卷期号:16 (32): 43049-43063
标识
DOI:10.1021/acsami.4c10472
摘要

Previously, we reported our new invention of an ultralight (ρ = 1.61 g/cm3) and super high modulus (E = 64.5 GPa) Mg–Li–Al–Zn–Mn–Gd–Y–Sn (LAZWMVT) alloy. Surprisingly, the minor additions of Sn contribute to significant strength and stiffness increases. In this study, we found that Mg2Sn was not only the simple precipitate but also acted as the glue to bind the α-Mg/β-Li interface in a rather complicated way. To explore its mechanism, we have performed first-principle calculations and HAADF-STEM experiments on the interfacial structures. It was found that the interfacial structural models of α-Mg/β-Li, α-Mg/Mg2Sn, and β-Li/Mg2Sn composite interfaces prefer to form α-Mg/Mg2Sn/β-Li ternary composite structures due to the stable formation enthalpy (ΔH: −1.95 eV/atom). Meanwhile, the interface cleavage energy and critical cleavage stress show that Mg2Sn contribute to the interfacial bond strength better than the β-Li/α-Mg phase bond strength (σb(β-Li/Mg2Sn): 0.82 GPa > σb(α-Mg/Mg2Sn): 0.78 GPa > σb(β-Li/α-Mg): 0.62 GPa). Based on the interfacial electronic structure analysis, α-Mg/Mg2Sn and β-Li/Mg2Sn were found to have a denser charge distribution and larger charge transfer at the interface, forming stronger chemical bonds. Additionally, according to the crystal orbital Hamiltonian population analysis, the bonding strength of the Mg–Sn atom pair was 2.61 eV, which was higher than the Mg–Li bond strength (0.39 eV). The effect of the Mg2Sn phase on the stability and interfacial bonding strength of the alloying system was dominated by the formation of stronger and more stable Mg–Sn metal covalent bonds, which mainly originated from the contribution of the Mg 3p-Sn 5p orbital bonding states.
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