Physics

Sociology

Electron

Nanotechnology

Organic chemistry

Population

Crystallography

Operating system

Demography

Computational chemistry

Atomic orbital

Chemical physics

MAX phases

Chemistry

Metallurgy

Materials science

MXenes

Space (punctuation)

Group (periodic table)

Computer science

Carbide

Quantum mechanics

Antibonding molecular orbital

ACS Nano

With increased chemical diversity and structural complexity comes the opportunities for innovative materials possessing advantageous properties. Herein, we combine predictive first-principles calculations with experimental synthesis, to explore the origin of formation of the atomically laminated i-MAX phases. By probing (Mo2/3 M1/32)2 AC (where M2 = Sc, Y and A = Al, Ga, In, Si, Ge, In), we predict seven stable i-MAX phases, five of which should have a retained stability at high temperatures. (Mo2/3Sc1/3)2GaC and (Mo2/3Y1/3)2GaC were experimentally verified, displaying the characteristic in-plane chemical order of Mo and Sc/Y and Kagomé-like ordering of the A-element. We suggest that the formation of i-MAX phases requires a significantly different size of the two metals, and a preferable smaller size of the A-element. Furthermore, the population of antibonding orbitals should be minimized, which for the metals herein (Mo and Sc/Y) means that A-elements from Group 13 (Al, Ga, In) are favored over Group 14 (Si, Ge, Sn). Using these guidelines, we foresee a widening of elemental space for the family of i-MAX phases and expect more phases to be synthesized, which will realize useful properties. Furthermore, based on i-MAX phases as parent materials for 2D MXenes, we also expect that the range of MXene compositions will be expanded.

Origin of Chemically Ordered Atomic Laminates (<i>i</i>-MAX): Expanding the Elemental Space by a Theoretical/Experimental Approach

Origin of Chemically Ordered Atomic Laminates (i-MAX): Expanding the Elemental Space by a Theoretical/Experimental Approach