Thermodynamic and mechanical stabilities of α- And β-Ta AlC via first-principles investigations
Journal of Applied Physics, ISSN: 0021-8979, Vol: 114, Issue: 21
2013
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Article Description
Recently, it has been predicted that TaAlC is likely to exhibit an (α-β) polymorphic transformation at temperatures above 1873 K. However, recent X-ray diffraction and transmission electron microscopy experiments suggest on the other hand that the α phase remains stable up to temperatures close to the limit of experimental capabilities and no transition has yet been observed. While the matter has already been settled experimentally, in this work, we re-investigate the phase stability problem in TaAlC by using first-principles methods. The study was carried out by considering both thermodynamic and mechanical stabilities of the TaAlC polymorphs. Particularly, finite-temperature Gibbs free energies and elastic properties of the polymorphs were calculated using density functional theory. Calculation results reveal that the α phase continue to be stable even at temperatures exceeding 1875 K, which is in agreement with experimental results reported in literature. © 2013 AIP Publishing LLC.
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