Theoretical Prediction and Synthesis of a Family of Atomic Laminate Metal Borides with In-Plane Chemical Ordering,Journal of the American Chemical Society

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Theoretical Prediction and Synthesis of a Family of Atomic Laminate Metal Borides with In-Plane Chemical Ordering
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-10-13 , DOI: 10.1021/jacs.0c08113
Martin Dahlqvist ₁ , Quanzheng Tao ₁ , Jie Zhou ₁ , Justinas Palisaitis ₁ , Per O. Å. Persson ₁ , Johanna Rosen ₁

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All atomically laminated MAB phases (M = transition metal, A = A-group element, and B = boron) exhibit orthorhombic or tetragonal symmetry, with the only exception being hexagonal Ti2InB2. Inspired by the recent discovery of chemically ordered hexagonal carbides, i-MAX phases, we perform an extensive first-principles study to explore chemical ordering upon metal alloying of M2AlB2 (M from groups 3 to 9) in orthorhombic and hexagonal symmetry. Fifteen stable novel phases with in-plane chemical ordering are identified, coined i-MAB, along with 16 disordered stable alloys. The predictions are verified through the powder synthesis of Mo4/3Y2/3AlB2 and Mo4/3Sc2/3AlB2 of space group R3̅m (no. 166), displaying the characteristic in-plane chemical order of Mo and Y/Sc and Kagomé ordering of the Al atoms, as evident from X-ray diffraction and electron microscopy. The discovery of i-MAB phases expands the elemental space of these borides with M = Sc, Y, Zr, Hf, and Nb, realizing an increased property tuning potential of these phases as well as their suggested potential two-dimensional derivatives.

中文翻译：

具有面内化学有序性的原子层状金属硼化物家族的理论预测和合成

所有原子层叠的 MAB 相（M = 过渡金属，A = A 族元素，B = 硼）都表现出正交或四方对称，唯一的例外是六方 Ti2InB2。受最近发现的化学有序六方碳化物 i-MAX 相的启发，我们进行了广泛的第一性原理研究，以探索正交和六方对称的 M2AlB2（第 3 至 9 族的 M）金属合金化的化学排序。确定了具有面内化学排序的 15 种稳定的新型相，并创造了 i-MAB，以及 16 种无序的稳定合金。该预测通过空间群 R3̅m（编号 166）的 Mo4/3Y2/3AlB2 和 Mo4/3Sc2/3AlB2 的粉末合成得到验证，显示出 Mo 和 Y/Sc 的特征面内化学顺序以及 Al 的 Kagomé 顺序原子，从 X 射线衍射和电子显微镜可以看出。i-MAB 相的发现扩展了这些硼化物的元素空间，其中 M = Sc、Y、Zr、Hf 和 Nb，实现了这些相的性能调整潜力及其建议的潜在二维衍生物。

更新日期：2020-10-13

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