Author/Authors :
Liu، نويسنده , , Jianjun and Duan، نويسنده , , Chun-gang and Ossowski، نويسنده , , M.M. and Mei، نويسنده , , W.N. and Smith، نويسنده , , R.W. and Hardy، نويسنده , , J.R.، نويسنده ,
Abstract :
The phase transition in TlN3 is simulated based on the potentials calculated from the Gordon-Kim modified electron gas model extended to ion molecular crystals. It is found that TlN3 transforms into a cubic CsCl structure at high temperature due to the rotations of the N3 ions. Above the phase transition the orientations of the N3− ions are random with four preferred orientations with respect to the cubic axes.
