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Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg(六方密堆金属晶体的孪生晶界原子结构:特别关注Mg)
发布时间:2017-03-17

Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg(六方密堆金属晶体的孪生晶界原子结构:特别关注Mg)
Zongrui Pei, Xie Zhang, Tilmann Hickel, Martin Friák, Stefanie andlöbes, Biswanath Dutta & Jörg Neugebauer
npj Computational Materials
 3, Article number: 6 (2017)
doi:10.1038/s41524-017-0010-6
Published online:15 February 2017
Abstract| Full Text | PDF OPEN

摘要:本研究探索了双晶格六方密堆金属材料中的孪生晶界,关注了它们的原子几何形状。结合精确从头算方法和大规模原子模拟,我们解决了以下两个基本问题:1hcp晶体中孪生晶界的本征结构是什么?2)小的形变下这些结构是否稳定?基于实验观察而阐述的孪生晶界原子结构引起了长达十年之久的争论。为了结束这场争论,本研究测定了能量变化、光谱和孪生晶界跃迁机制。所测结果证实,力学稳定性决定了所观察的孪生晶界结构。 

Abstract: We have investigated twin boundaries in double-lattice hexagonal close-packed metallic materials, focusing on their atomic geometry. Combining accurate ab-initio methods and large-scale atomistic simulations we address the following two fundamental questions: (i) What are the possible intrinsic twin boundary structures in hcp crystals? (ii) Are these structures stable against small distortions? In order to help end a decade-long controversy over the experimental observations of the atomic structures of twin boundaries, we have determined the energetics, spectra, and transition mechanisms of the twin boundaries. Our results confirm that the mechanical stability controls structures which are observed. 

Editorial Summary

Structural materials: at the boundary between twins(结构材料:孪晶晶界)

德国和捷克共和国的研究人员研究了一组对普通金属机械性能至关重要的原子缺陷。来自Eisenforschung马普研究所的Zongrui Pei及其同事确定了镁、锆和钛等材料中可能存在的结构畸变类型。孪晶发生在某一区域原子规则排列的错排,例如对六方密堆积结构中的孪晶,其缺陷原子结构的形成至今难以解释。Pei等运用从头算方法和大规模原子模拟揭示了镁中可能出现两种类型的孪晶:滑移孪晶和反射孪晶。他们的研究表明力学不稳定性使前者很难在实验中观察到。 

A group of atomic defects that are critical to the mechanical properties of common metals is investigated by researchers in Germany and the Czech Republic. Zongrui Pei from the Max-Planck-Institut für Eisenforschung and co-workers identify the types of structural aberration that can exist in materials such as magnesium, zirconium and titanium. A twin boundary occurs where the regular atomic structure in one region becomes misaligned from that in the next. For one specific atomic arrangement, known as a hexagonal close-packed structure, the atomic structures of such defects are not very well understood. Pei et al. use ab-initio methods and large-scale atomistic simulations to show that two types of twin boundaries can occur in magnesium: glide twin boundaries and reflection twin boundaries. They show that mechanical instability makes the former difficult to see experimentally.  

 
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