Journal
PHYSICAL REVIEW MATERIALS
Volume 5, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.5.033608
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Funding
- Centre for Doctoral Training on Theory and Simulation of Materials at Imperial College London - EPSRC [EP/L015579/1]
- Euratom research and training program 2014-2018 [740415]
- EPSRC [EP/P022561/1, EP/P020194]
- EPSRC Program Carbides for Future Fission Environments (CAFFE) [EP/M018563/1]
- EPSRC [EP/M018563/1, EP/P022561/1] Funding Source: UKRI
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The study calculated the stability of Zr and Ti-based MAX phases at different temperatures using density functional theory, finding that Zr-based MAX phases decompose below room temperature, while Ti2AlC phase is stable at room temperature.
We calculate the stability of the MAX-phase materials Zrn+1AlCn and Tin+1AlCn in the context of the M-A-X ternary phase diagrams and competing binary and ternary compounds, as a function of temperature, by applying density functional theory (DFT) within the quasiharmonic approximation. By examining the convex hull of free energy we find that the Zr-based MAX phases are thermodynamically unstable at room temperature and below with respect to decomposition to carbide and intermetallics, although with increasing temperature the Zr3AlC2 phase becomes stable. On the other hand, the pure Ti2AlC phase is thermodynamically stable at room temperature, consistent with the success in its synthesis.
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