Computer simulation of diffuse scattering from KSCN crystal

Abstract

The diffuse scattering functions for two-dimensional model of KSCN crystal has been studied by the moleculx-dynamics simulation technique. We show that below the tetragonal orthorhombic phase transition the width of the diffuse peak remains temperature independent, although its intensity increases when the temperature approaches T_c from below. Direct observations of crystal fluctuations indicate that with a rise in temperature the size of fluctuations, which is of the order of four lattice constants, remains constant but their density increases. These simulations are in agreement with results of neutron scattering measurements.

Key Words:

• Computer simulations
• diffuse scattering
• molecular dynamics
• order-disorder transition
• potassium thiocyanate
• structural phase transitions