A comparison of interatomic potentials for modeling tungsten nanocluster structures
| Autor: | Ying Zhang, Guang-Hong Lu, Jiannan Hao, Xuesong Zhang, Xiaolin Shu, Shuo Jin |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Nuclear and High Energy Physics
Structure formation Materials science Cuboctahedron Icosahedral symmetry chemistry.chemical_element Interatomic potential Tungsten 01 natural sciences 010305 fluids & plasmas Rhombic dodecahedron Molecular dynamics chemistry Chemical physics 0103 physical sciences Physics::Atomic and Molecular Clusters Cluster (physics) Atomic physics 010306 general physics Instrumentation |
| Zdroj: | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 393:180-185 |
| ISSN: | 0168-583X |
| DOI: | 10.1016/j.nimb.2016.10.020 |
| Popis: | Molecular dynamic simulation is utilized to study the nanocluster and the fuzz structure on the PFM surface of tungsten. The polyhedral and linear cluster structures based on the icosahedron, cuboctahedron and rhombic dodecahedron are built up. Three interatomic potentials are used in calculating the relationship between the cluster energy and the number of atoms. The results are compared with first-principles calculation to show each potential’s best application scale. Furthermore, the transition between the icosahedral and the cuboctahedral clusters is observed in molecular dynamic simulation at different temperatures, which follows a critical curve for different numbers of atoms. The linear structures are proved to be stable at experimental temperatures by thermodynamics. The work presents a selection of interatomic potentials in simulating tungsten cluster systems and helps researchers understand the growth and evolution laws of clusters and the fuzz-like structure formation process in fusion devices. |
| Databáze: | OpenAIRE |
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