Pressure-induced polymorphism in Al3BC3: A first-principles study |
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Authors: | Jingyang Wang Yanchun Zhou Ting Liao |
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Institution: | a Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, 110016, PR China b International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, PR China c Graduate School of Chinese Academy of Sciences, Beijing 100039, PR China |
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Abstract: | Al3BC3, an isostructural phase to Mg3BN3, 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 Al3BC3 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 Al3BC3. 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. |
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Keywords: | Al3BC3 High pressure Phase transformation Density functional calculations Equation of state |
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