Hexagonal-based ordered phases in H-Zr
Hexagonal-based ordered phases in H-Zr
复制标题
DOI：
10.1103/physrevb.80.094111
复制
发表时间：
2009-09
影响因子：
3.7
通讯作者：
Laurent Holliger;A. Legris;R. Besson
中科院分区：
文献类型：
--
作者：
Laurent Holliger;A. Legris;R. Besson
最近的研究表明，在H-Zr的两相$\ensuremath{\alpha}\text{\ensuremath{-}}\ensuremath{\delta}$平衡区可能存在$\ensuremath{\alpha}$基氢化物超结构。这证明了在原子尺度上研究相干相图的相关性，这是本文使用簇展开（CE）和电子结构方法相结合进行的一项任务。我们的工作指出了各种亚稳有序结构的存在，其中一些是由从头计算预测和证实的，并表明了H-Zr体系可以方便地用CE描述，不超过四邻相互作用。除了平行于$c$轴的二阶远程相互作用外，这些相互作用将这些氢化物稳定为平行于基面的“$H$双翼面”堆叠。
Recent research has shown the possible presence of $\ensuremath{\alpha}$-based hydride superstructures in the two-phase $\ensuremath{\alpha}\text{\ensuremath{-}}\ensuremath{\delta}$ equilibrium region of H-Zr. This evidences the relevance of investigating the coherent phase diagram at the atomic scale, a task performed in this paper using a combination of cluster expansion (CE) and electronic structure methods. Our work points out the existence of various metastable ordered structures, some of them CE predicted and confirmed by the ab initio calculations, and shows the H-Zr system as conveniently described by CEs not exceeding fourth-neighbor interactions. Apart from second-order long-range interactions parallel to the $c$ axis, these interactions stabilize these hydrides as stackings of ``$H$ biplanes'' parallel to the basal plane.