论文标题

锆晶界的第一原理研究

A First Principles Study of Zirconium Grain Boundaries

论文作者

Plowman, Adam J, Race, Christopher P

论文摘要

我们介绍了一组锆石中一组晶界(GB)选定的结构和热力学特性的第一原理计算的结果,涵盖了一系列不良方向角度和边界平面。我们对低sigma晶界进行了平面波密度的功能理论计算 - 五个对称倾斜GB(STGB)和三个扭曲GB;所有有关[0001]和优化的微观构型的不良轴的不良轴 - 以深入了解相关的原子结构。通过研究界面能量学,我们发现较高的GB多余体积往往与较高的GB能量有关。此外,我们研究了在GB中如何偏离同等数量的GB处的间间距,每个原子的体积和局部原子协调。我们还根据每个原子体积的阈值阈值定义晶界宽度,从而使我们可以通过其相对厚度对GB进行排名。我们发现Twist GB具有相似的能量和结构特性,而STGB显示出更多的变化。我们的全面分析表明,GB空间的所有五个维度对于确定诸如理想分离的工作以及GB的存在扰动原子的长度尺度等特性至关重要。因此,我们的结果对于进一步的研究很有用,我们已将数据发布给公共存储库(Zenodo)。除了计算的接口能量和结构属性外,该数据还包括优化和初始结构。

We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed plane-wave density functional theory calculations on low-sigma grain boundaries - five symmetric tilt GBs (STGBs) and three twist GBs; all with misorientation axes about [0001] and in optimised microscopic configurations - to gain insight into the associated atomistic structures. From studying the interface energetics, we found that higher GB excess volumes tended to be associated with higher GB energies. Furthermore, we examined how the interplanar spacing, volume per atom, and local atomic coordination at the GB deviated from equivalent quantities in bulk. We also defined a grain boundary width according to a threshold value of volume per atom, allowing us to rank the GBs by their relative thickness. We found the twist GBs to exhibit similar energetic and structural properties, whereas the STGBs demonstrated more variation. Our comprehensive analysis demonstrates how all five dimensions of GB space are crucial in determining properties such as the work of ideal separation and the length scale over which atoms are perturbed by the presence of the GB. So that our results can be useful for further investigations, we have published our data to a public repository (Zenodo). This data includes the optimised and initial structures, in addition to the computed interface energetics and structural properties.

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