화학공학소재연구정보센터
Journal of Chemical Physics, Vol.109, No.15, 6382-6389, 1998
A molecular dynamics simulation of the vibrational properties of the Ar1-x(N-2)(x) crystal
A classical molecular dynamics calculation of the vibrational properties land in particular of the infrared and Raman response) of the AT(1-x)(N-2)(x) mixed crystal is presented based on an intermolecular interaction potential including electrostatic terms. The lattice and internal vibration region are discussed separately. The vibrational properties are correlated with the structural properties and with the orientational ordering in the crystals.