Pressure-induced polymorphism in Al{sub 3}BC{sub 3}: A first-principles study
- Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, 110016 (China) and International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China)
- Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, 110016 (China)
Al{sub 3}BC{sub 3}, an isostructural phase to Mg{sub 3}BN{sub 3}, experienced no pressure-induced phase transformation that occurred in the latter material (J. Solid State Chem. 154 (2000) 254-256). The discrepancy is not clear yet. Using the first-principles density functional calculations, we predict that Al{sub 3}BC{sub 3} undergoes a hexagonal-to-tetragonal structural transformation at 24 GPa. The predicted phase equilibrium pressure is much higher than the previously reported pressure range, i.e., 2.5-5.3 GPa, conducted on phase stability of Al{sub 3}BC{sub 3}. A homogeneous orthorhombic shear strain transformation path is proposed for the phase transformation. The transformation enthalpy barrier is estimated to yield a low value, i.e., 0.129 eV/atom, which ensures that the transformation can readily take place at the predicted pressure. - Graphical abstract: Relative enthalpy of tetragonal phase with respect to hexagonal phase at various pressures. The pressure-induced phase transformation occurs at about 2 and 24 GPa for Mg{sub 3}BN{sub 3} and Al{sub 3}BC{sub 3}, respectively.
- OSTI ID:
- 20905432
- Journal Information:
- Journal of Solid State Chemistry, Vol. 179, Issue 8; Other Information: DOI: 10.1016/j.jssc.2006.05.016; PII: S0022-4596(06)00300-8; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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