| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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First-Principles Study of the γ Angle Deformation Path in the Wurtzite-to-Rocksalt Phase Transition in Aluminum Nitride |
CAI Ying-Xiang1, XU Rui2 |
| 1Department of Physics, Nanchang University, Nanchang 330031 2State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 |
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| Cite this article: |
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CAI Ying-Xiang, XU Rui 2010 Chin. Phys. Lett. 27 096402 |
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Abstract A new transition path (γ angle deformation path) is put forward and used to characterize the wurtzite-rocksalt transition in AlN. The enthalpy surface and the contour plot of enthalpy difference at equilibrium pressure are obtained by first-principles pseudopotential method within the generalized gradient approximation. The phase transition is needed to overcome two barriers and a metaphase arises between them. The total barrier height is 0.26 eV. The pressure region of the phase transition is estimated to be 13.9-23.5 GPa, in which the experimental result is well located. Along the least barrier path, the changes of density of states and the fields of charge density difference are investigated. The similarities and differences between γ angle deformation path and the orthorhombic deformation path are analyzed.
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| Keywords:
64.70.K-
81.30.-t
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Received: 11 March 2010
Published: 25 August 2010
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64.70.K-
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81.30.-t
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(Phase diagrams and microstructures developed by solidification and solid-solid phase transformations)
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