화학공학소재연구정보센터
Solid State Ionics, Vol.82, No.3-4, 115-122, 1995
A Molecular-Dynamics Study of Ionic-Conduction in Cui .1. Derivation of the Interionic Potential from Dynamic Properties
Two body interatomic potentials have been developed for MD simulations of Cut that satisfactorily reproduce the experimentally determined phonon density of states and diffusion constants in gamma-, beta- and alpha-phases, as well as various thermodynamic parameters such as the melting point. It is found that the diffusion constants are extremely sensitive to the exact potential chosen. There is strong evidence of cooperative diffusion in the gamma-phase.