We have uncovered two inherently laminated transition metal carbides, (Cr2/3Sc1/3)2AlC and (Cr2/3Y1/3)2AlC, which display in-plane chemical order in the carbide sheet and a Kagomé pattern in the Al layer. The phases belong to the most recently discovered family of so-called i-MAX phases. The materials were synthesized and the crystal structures were evaluated by means of analytical high resolution scanning transmission electron microscopy, selected area electron diffraction, and X-ray diffraction Rietveld refinement. An orthorhombic structure of space group Cmcm (#63) and a monoclinic structure of space group C2/c (#15) are solved. The compounds were investigated by first-principles calculations based on density functional theory, suggesting close to degenerate anti-ferro- and ferromagnetic spin states, dynamical and mechanical stability, and a Voigt bulk modulus in the range 134–152 GPa.
我们发现了两种固有层状过渡
金属碳化物--(Cr2/3Sc1/3)2AlC 和 (Cr2/3Y1/3)2AlC,它们在碳化物薄片中显示面内
化学有序,在铝层中显示卡戈梅模式。这些相属于最近发现的所谓 i-MAX 相家族。这些材料是通过高分辨率扫描透射电子显微镜、选区电子衍射和 X 射线衍射里特维尔德细化分析法合成的,并对晶体结构进行了评估。解决了空间群 Cmcm 的正方体结构(#63)和空间群 C2/c 的单斜结构(#15)。通过基于密度泛函理论的第一原理计算对这些化合物进行了研究,结果表明它们具有接近退化的反
铁磁自旋态和
铁磁自旋态、动态和机械稳定性,以及在 134-152 GPa 范围内的 Voigt 体积模量。