We performed large scale molecular dynamics simulations of liquid gallium at 320 and 970 K, exploiting a phenomenological model of the ion-pair potential depending only on the electron density. The simulations provided a description of the structure and of several dynamic properties of the system, in quantitative agreement with the experimental findings. The analysis of the intermediate self-correlation function indicated the presence of a second process, other than the diffusive process, driving the dynamics of liquid gallium at short times. This fast process, having a characterizing decay time of the order of a fraction of a picosecond, is here identified with a cage motion.
Molecular dynamics simulations of liquid gallium at 320 and 970 K
SACCHETTI, Francesco;PETRILLO, Caterina;
2004
Abstract
We performed large scale molecular dynamics simulations of liquid gallium at 320 and 970 K, exploiting a phenomenological model of the ion-pair potential depending only on the electron density. The simulations provided a description of the structure and of several dynamic properties of the system, in quantitative agreement with the experimental findings. The analysis of the intermediate self-correlation function indicated the presence of a second process, other than the diffusive process, driving the dynamics of liquid gallium at short times. This fast process, having a characterizing decay time of the order of a fraction of a picosecond, is here identified with a cage motion.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
