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Title: Thermodynamic and mechanical stabilities of α- and β-Ta{sub 4}AlC{sub 3} via first-principles investigations

Recently, it has been predicted that Ta{sub 4}AlC{sub 3} 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 Ta{sub 4}AlC{sub 3} by using first-principles methods. The study was carried out by considering both thermodynamic and mechanical stabilities of the Ta{sub 4}AlC{sub 3} 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.
Authors:
; ;  [1]
  1. Department of Materials Science and Engineering, Texas A and M University, College Station, Texas 77843-3123 (United States)
Publication Date:
OSTI Identifier:
22258689
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 114; Journal Issue: 21; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DENSITY FUNCTIONAL METHOD; ELASTICITY; FREE ENTHALPY; PHASE STABILITY; TRANSFORMATIONS; TRANSMISSION ELECTRON MICROSCOPY; X-RAY DIFFRACTION