Pressure-induced phase transition of zinc-blende AlN: An ab initio molecular dynamics study |
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Authors: | Murat Durandurdu |
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Institution: | Department of Physics, University of Texas at El Paso, El Paso, TX 79968, USA |
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Abstract: | An ab initio constant pressure technique is carried out to study the pressure-induced phase transition of the zinc blende AlN (aluminum nitride). A first order phase transformation into a rock salt structure is observed in the constant pressure simulations. The transformation is accompanied by an initial tetragonal distortion and a subsequent shearing, similar to that found in the other zinc blende structured materials. This phase transition should occur around 6.2 GPa based upon the enthalpy calculations. |
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Keywords: | D Phase transition A Semiconductor |
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