Dahlqvist Martin, Rosen Johanna
Materials Design, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden.
Nanoscale. 2022 Aug 4;14(30):10958-10971. doi: 10.1039/d2nr02414d.
MAX phases (M = metal, A = A-group element, X = C and/or N) are layered materials, combining metallic and ceramic attributes. They are also parent materials for the two-dimensional (2D) derivative, MXene, realized from selective etching of the A-element. In this work, we present a historical survey of MAX phase alloying to date along with an extensive theoretical investigation of MAX phase alloys (M = Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Mn, Fe, Co, and Ni, A = Al, Ga, In, Si, Ge, Sn, Ni, Cu, Zn, Pd, Ag, Pt, and Au, and X = C). We assess both in-plane chemical ordering (in the so-called i-MAX phases) and solid solution. Out of the 2702 compositions, 92 i-MAX and 291 solid solution MAX phases are predicted to be thermodynamically stable. A majority of these have not yet been experimentally reported. In general, i-MAX is favored for a smaller size of A and a large difference in metal size, while solid solution is favored for a larger size of A and with comparable size of the metals. The results thus demonstrate avenues for a prospective and substantial expansion of the MAX phase and MXene chemistries.
MAX相（M = 金属，A = A族元素，X = C和/或N）是一种层状材料，兼具金属和陶瓷的属性。它们也是二维（2D）衍生物MXene的母体材料，通过对A元素的选择性蚀刻来实现。在这项工作中，我们对迄今为止MAX相合金化进行了历史综述，并对MAX相合金（M = Sc、Y、Ti、Zr、Hf、V、Nb、Ta、Cr、Mo、W、Mn、Fe、Co和Ni，A = Al、Ga、In、Si、Ge、Sn、Ni、Cu、Zn、Pd、Ag、Pt和Au，X = C）进行了广泛的理论研究。我们评估了面内化学有序性（在所谓的i-MAX相中）和固溶体。在2702种成分中，预计有92种i-MAX相和291种固溶体MAX相在热力学上是稳定的。其中大多数尚未有实验报道。一般来说，当A的尺寸较小时且金属尺寸差异较大时，i-MAX相更有利，而当A的尺寸较大且金属尺寸相近时，固溶体更有利。因此，这些结果为MAX相和MXene化学的前瞻性和实质性扩展展示了途径。
