DFT insights into the role of A elements on the phase stability, crystal structure and properties of recently discovered M3AC2 and Sc2AC.
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DOI: 10.1039/d4nr04207g
Abstract: Density functional theory (DFT) was utilized to obtain theoretical insights into the recently discovered M3AC2 (M = Zr, Hf; A = In, Pb, Cd, Sb) and Sc2AC (A = Al, Ga, In), with calculations and… read more here.
Keywords: max phases; discovered m3ac2; stability crystal; recently discovered ... See more keywords