Carlsson Adam, Rosen Johanna, Dahlqvist Martin
Materials Design, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83, Linköping, Sweden.
Phys Chem Chem Phys. 2022 May 11;24(18):11249-11258. doi: 10.1039/d1cp05750b.
In the quest for finding novel thermodynamically stable, layered, MAB phases promising for synthesis, we herein explore the phase stability of ternary MAB phases by considering both orthorhombic and hexagonal crystal symmetries for various compositions (MAB, MAB, MAB, MAB, and MAB where M = Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Mn, Fe, and Co, A = Al, Ga, and In, and B is boron). The thermodynamic stability of seven previously synthesized MAB phases is confirmed, three additional phases are predicted to be stable, and 23 phases are found to be close to stable. Furthermore, the crystal symmetry preference for forming orthorhombic or hexagonal crystal structures is investigated where the considered Al-based MAB phases tend to favour orthorhombic structures whereas Ga- and In-based phases in general prefer hexagonal structures. The theoretically predicted stable MAB phases along with the structural preference is intended to both guide experimental efforts and to give an insight into the stability for different crystal symmetries of MAB phases.
在寻找有望用于合成的新型热力学稳定的层状MAB相的过程中，我们在此通过考虑各种成分（MAB、MAB、MAB、MAB和MAB，其中M = Sc、Y、Ti、Zr、Hf、V、Nb、Ta、Cr、Mo、W、Mn、Fe和Co，A = Al、Ga和In，B为硼）的正交晶系和六方晶系对称性来探索三元MAB相的相稳定性。证实了七个先前合成的MAB相的热力学稳定性，预测另外三个相是稳定的，并且发现23个相接近稳定。此外，研究了形成正交晶系或六方晶体结构的晶体对称性偏好，其中所考虑的铝基MAB相倾向于正交晶系结构，而镓基和铟基相通常更喜欢六方结构。理论上预测的稳定MAB相以及结构偏好旨在指导实验工作，并深入了解MAB相不同晶体对称性的稳定性。
