JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, cilt.69, ss.2894-2897, 2008 (SCI İndekslerine Giren Dergi)
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. (C) 2008 Elsevier Ltd. All rights reserved.