Experimental and DFT investigation of (Cr,Ti)<inf>3</inf>AlC<inf>2</inf> MAX phases stability
- Burr, PA
- Horlait, D
- Lee, WE
DOIAbstract
Using a synergistic combination of experimental and computational methods, we shed light on the unusual solubility of (Cr,Ti)3AlC2 MAX phase, showing that it may accommodate Cr only at very low concentrations (<2 at%) or at the exact Cr/(Cr + Ti) ratio of 2/3, even when the ratio of reactants is far from this stoichiometry (1/2 ≤ Cr/(Cr + Ti) ≤ 5/6). In both phases, Cr exclusively occupies the 4f sites, bridging carbide layers with the Al layer. Despite this, the peculiar stability of (Cr2/3Ti1/3)3AlC2 is attributed to the formation of strong, spin-polarized Cr–C bonds, which result in volume reduction and a marked increase in c/a ratio. IMPACT STATEMENT Solubility of Cr and Ti in (Cr,Ti)3AlC2 was investigated using experimental and DFT tec...
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