Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7900501 | Journal of Non-Crystalline Solids | 2018 | 9 Pages |
Abstract
In this work, ab initio molecular dynamics simulations have been performed to determine the local structures of molten Ni1-xCox and Ni1-xFex binary alloys. The results reveal that the spin-polarized setting is crucial to simulating Ni1-xFex alloys, while for Ni1-xCox the magnetic and nonmagnetic simulations yield similar results. The bonding tendency of cobalt is not very obvious while Fe atoms prefer hetero-coordination in nickel-based binary alloys. Pentagonal bipyramids are prevalent in both Ni1-xCox and Ni1-xFex, but icosahedral short-range order (ISRO) is not abundant as expected. Besides, the coordination short-range orders of Ni1-xCox and Ni1-xFex are rather similar, distinguishing from those in Ni1-xAlx, which means the local melt structure depends on the specific solute-solvent interaction in nickel-based binary alloys.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Shihao Chen, Jianbo Ma, Yongbing Dai, Jian Yang, Jiao Zhang, Qing Dong, Yanfeng Han, Hui Xing, Baode Sun,