Ab-initio tiling and atomic structure for decagonal ZnMgY quasicrystal
Ab-initio tiling and atomic structure for decagonal ZnMgY quasicrystal
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DOI：
10.1080/14786435.2014.888499
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发表时间：
2014-05-13
影响因子：
1.6
通讯作者：
Oxborrow, M.
中科院分区：
文献类型：
--
作者：
Mihalkovic, M.;Richmond-Decker, J.;Oxborrow, M.
我们使用“平铺和装饰”的方法，发现了-MgZnY（一种稳定的层状Frank-Kasper型十角准晶合金）和相关相的详细原子结构。原子在10倍对称平面平铺的矩形和三角形平铺中具有不变的位置。为了发现最低能量结构，我们将密度泛函理论（DFT）总能量计算、经验振荡对势（拟合到DFT）、拟合铺层的有效哈密顿量以及使用非局部铺层重组算法发现最佳铺层结构的方法结合起来。我们发现了一个几乎稳定的二元化合物家族，具有不同的组成，包括十方准晶和已知的MgZn；此外，我们还证明了三元合金的稳定性：-MgZnY在高温下稳定，-MgZnSc在高温下稳定。
We discover the detailed atomic structure of -MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the 'tiling and decoration' approach. The atoms have invariable sites in the rectangle and triangle tiles of a 10-fold-symmetric planar tiling. To discover the lowest-energy structures, we combine the methods of density functional theory (DFT) total energy calculations, empirical oscillating pair potentials (fitted to DFT), fitting effective Hamiltonians for tilings, and discovering optimum tiling structures using a nonlocal tile-reshuffling algorithm. We find a family of almost stable binary compounds with varying composition, including the decagonal quasicrystal and the known MgZn; in addition, we show the ternary versions can be stable: -MgZnY at high temperature, and -MgZnSc even at .