K. Parlinski, COMPUTER-SIMULATION OF DOMAIN FORMATION IN THE ORDER-DISORDER PHASE-TRANSITION OF THE KSCN MODEL, Physical review. B, Condensed matter, 50(1), 1994, pp. 59-69
The tetragonal-orthorhombic improper ferroeleastic phase transition an
d domain formation of the order-disorder KSCN model is studied by mole
cular-dynamics simulation. A two-dimensional model of either 105 x 105
or 49 x 49 unit cells represents a layer of this crystal. The simulat
ion determines the orientational and strain order parameters and trans
ition temperature. The mean-field theory gives excellent qualitative a
greement of the calculated and simulated phase transition temperature.
On quenching from the disorder phase and subsequent annealing, a twee
d texture is obtained, which later evolves to a stripe phase with well
oriented ferroelastic domain walls and arbitrarily oriented antiphase
boundaries.