Thermal Properties of BaFCl Crystals Simulated by Molecular Dynamics

The thermal properties of BaFCl crystals by molecular dynamics simulation have been examined using the Born-Mayer-Huggins potential. The c / a ratio, density, and the linear thermal expansion coefficient along the directions parallel (α || ) and perpendicular (α ⊥ ) to the tetragonal axis have been calculated from the temperature dependence of the lattice parameters ( a and c ). It was found that both α || and α ⊥ are of the order of (2-4) ×10 -5 K -1 and show a change of curvature around 500 K. These results were in good agreement with the experimental results.