Effects of size and temperature on the configurations of the Re-Ni clusters

Abstract

The diffusion and growth dynamic processes of Re adatoms on a Wulff Ni substrate were simulated by combining molecular dynamics and embedded atom method. The configurations of the Re adatoms on Wulff1289 clusters at 100, 200, 300, and 600 K at different growth stages were compared. Results show that the optimal core-shell configurations were achieved at 100 K. The factors of substrate size (201, 586 and 1289 atoms) on cluster growth processes were analyzed. The quality of core-shell clusters obtained at different temperatures and sizes varies. The optimal quality of core-shell structure of Re adatoms growing on wulff586 Ni cluster was obtained at 200 K, while the corresponding temperature for Wulff201 Ni cluster was at 100 K. These findings indicate that optimal core-shell clusters can be obtained within our study’s size range at low temperatures, and the cluster size and temperature should be fully considered when designing the cluster configuration.