| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1561485 | Computational Materials Science | 2012 | 4 Pages |
The liquid structure of Zn95Fe5 alloy was studied by ab initio molecular dynamic simulations. The important variation tendency of pair correlation function has been characterized. It is found that the interaction of unlike atoms is stronger than the like atoms. Voronoi polyhedron analysis reveals that icosahedral-like clusters are frequently found around Fe and the dominated voronoi polyhedrons around Zn atoms are icosahedral-like and deformed-bcc clusters. Chemical short range order analysis suggests that there are 12 Zn atoms around Fe, which is similar to the structure of FeZn13 phase. More importantly, this simulated result is proved indirectly by the experiment that a mass of FeZn13 phase was confirmed in zinc slag by X-ray diffraction, which indicates that the liquid structure is partially kept during solidification process.
► The diffusion coefficient of Zn is three times of Fe in liquid Zn95Fe5. ► Our work provides a further understanding on the liquid–solid transition. ► The dominated polyhedron around Fe is icosahedral-like polyhedron. ► The interaction of unlike atoms is stronger than the like atoms.
