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The stability of Cr, V, Al carbide MAX phases, materials of interest for avariety of magnetic as well as high temperature applications, has been studiedusing density-functional-theory first-principles calculations. The enthalpy ofmixing predicts these alloys to be unstable towards unmixing at 0 K. Thecalculations also predict, however, that these phases would be thermallystabilised by configurational entropy at temperatures well below the valuesused for synthesis. The temperature Ts below which they become unstable isfound to be quite sensitive to the presence of magnetic moments on Cr ions, aswell as to the material's magnetic order, in addition to chemical order andcomposition. Allowing for magnetism, the value of Ts for helf V and half Crwith chemically disordered Cr and V atoms, is estimated to be between 516 K and645 K depending on the level of theory, while, if constrained to spin-paired,Ts drops to 142 K. Antiferromagnetic spin arrangements are found to be favouredat low temperatures, but they are most likely lost at synthesis temperatures,and probably at room temperature as well. However, the combination ofantiferromagnetic frustration and configurational disorder should give rise tointeresting spin textures at low temperatures.

The effect of magnetism and temperature on the stability of Cr, V, Al carbide MAX phases