Diffusion of tungsten clusters on tungsten (110) surface

Journal Article · Wed Apr 01 04:00:00 EDT 2009 · The European Physical Journal. B., 68(4):479-485

DOI:https://doi.org/10.1140/epjb/e2009-00100-1· OSTI ID:964216

Chen, Dong; Hu, Wangyu; Yang, Jianyu; Deng, Huiqiu; Sun, Lixian; Gao, Fei

Using molecular dynamics simulation and modified analytic embedded-atom method, we have investigated the self-diffusion of clusters on a tungsten (110) surface. As compared to the linear-chain configuration, the close-packed islands for tungsten clusters containing more than nine adatoms have been predicted to be more stable with the relatively lower binding energies. The migration energies show an interesting and oscillating behavior with increasing cluster size. The tetramer, hexamer and octamer have obviously higher migration energies than the others. The different atomic configurations and diffusion mechanisms have been determined during the diffusion processes. It is clear that the dimer-shearing mechanism occurs inside the hexamer, while it occurs at the periphery of heptamer. The successive hopping mechanism of individual atom is of critical importance in the migration of the clusters containing five or fewer adatoms. In addition, the diffusion of a cluster with nine adatoms is achieved through the changes of the cluster shape.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 964216
• Report Number(s): PNNL-SA-65057; KC0201020
• Journal Information: The European Physical Journal. B., 68(4):479-485, Journal Name: The European Physical Journal. B., 68(4):479-485 Journal Issue: 4 Vol. 68
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ATOMIC CLUSTERS
BINDING ENERGY
Diffusion mechanisms
MOLECULAR DYNAMICS METHOD
Migration energ
Molecular dynamics
SELF-DIFFUSION
SUBSTRATES
TUNGSTEN
Tungsten clusters