Table 2 Calculated free energies of the considered intermetallic compounds, tabulated at discrete temperatures.

From: On the stochastic phase stability of Ti₂AlC-Cr₂AlC

Composition	Energy (eV/f.u.)
Composition	T = 0 K	T = 250 K	T = 500 K	T = 750 K	T = 1000 K	T = 1250 K	T = 1500 K
Unary
M
Cr	−3.742	−3.771	−3.861	−3.987	−4.138	−4.311	−4.502
Ti	−7.897	−7.929	−8.024	−8.154	−8.308	−8.482	−8.672
A
Al	−3.742	−3.771	−3.861	−3.987	−4.138	−4.311	−4.502
X
C	−9.221	−9.225	−9.245	−9.284	−9.339	−9.409	−9.490
Binary
M-M
TiCr₂	−27.513	−27.580	−27.810	−28.141	−28.542	−28.997	−29.498
M-A
AlCr₂	−23.401	−23.463	−23.685	−24.009	−24.404	−24.853	−25.349
AlCr₃	−32.755	−32.844	−33.151	−33.591	−34.123	−34.726	−35.389
Al₈Cr₅	−78.898	−79.249	−80.327	−81.844	−83.664	−85.718	−87.964
TiAl	−12.446	−12.493	−12.653	−12.883	−13.160	−13.475	−13.820
Ti₃Al	−28.538	−28.639	−28.969	−29.437	−30.001	−30.640	−31.344
TiAl₂	−16.672	−16.735	−16.959	−17.283	−17.678	−18.128	−18.623
TiAl₃	−20.712	−20.797	−21.097	−21.533	−22.063	−22.666	−23.329
M-X
Cr₃C₂	−47.911	−47.977	−48.249	−48.678	−49.221	−49.853	−50.561
Cr₂₃C₆	−279.385	−279.908	−281.839	−284.725	−288.292	−292.394	−296.947
TiC	−18.738	−18.757	−18.848	−18.997	−19.190	−19.416	−19.671
A-X
Al₄C₃	−43.320	−43.397	−43.724	−44.252	−44.927	−45.718	−46.604
Ternary
M-M-A
TiAlCr₂	−30.911	−31.024	−31.376	−31.868	−32.456	−33.119	−33.843
Ti₂AlCr	−29.906	−30.016	−30.359	−30.840	−31.417	−32.069	−32.783
TiAl₂Cr	−25.609	−25.752	−26.124	−26.632	−27.235	−27.912	−28.652
M-M-X
Ti₂AlC	−31.563	−31.630	−31.880	−32.255	−32.717	−33.247	−33.832
Cr₂AlC	−32.959	−33.018	−33.249	−33.602	−34.043	−34.552	−35.116
Ti₃AlC	−39.612	−39.723	−40.086	−40.610	−41.249	−41.977	−42.779
Ti₃AlC₂	−50.463	−50.548	−50.885	−51.406	−52.057	−52.811	−53.649
Ti₄AlC₃	−69.204	−69.306	−69.732	−70.400	−71.243	−72.223	−73.316
Quaternary
(Ti_1/2,Cr_1/2)₂AlC	−32.325	−32.388	−32.628	−32.993	−33.450	−33.978	−34.565
(Cr_2/3,Ti_1/3)₃AlC₂	−51.716	−51.800	−52.136	−52.659	−53.317	−54.081	−54.933
Solid solution
(Ti_12.5,Cr_87.5)₂AlC	−32.673	−32.734	−32.972	−33.336	−33.792	−34.319	−34.906

Here, the used potentials are PAW-PBE with the p semi-core states treated as valence states.

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Table 2 Calculated free energies of the considered intermetallic compounds, tabulated at discrete temperatures.

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