Atomic structure evolution during solidification of liquid niobium from ab initio molecular dynamics simulations

Journal Article · Thu Dec 12 00:00:00 EST 2013 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/26/5/055004· OSTI ID:1134760

Debela, T. T. ^[1]; Wang, X. D. ^[1]; Cao, Q. P. ^[1]; Zhang, D. X. ^[1]; Wang, S. Y. ^[2]; Wang, Cai-Zhuang ^[3]; Jiang, J. Z. ^[1]

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1. Zhejiang University
2. Fudan University
3. Ames Laboratory

Atomic structure transitions of liquid niobium during solidification, at different temperatures from 3200 to 1500 K, were studied by using ab initio molecular dynamics simulations. The local atomic structure variations with temperature are investigated by using the pair-correlation function, the structure factor, the bond-angle distribution function, the Honeycutt–Anderson index, Voronoi tessellation and the cluster alignment methods. Our results clearly show that, upon quenching, the icosahedral short-range order dominates in the stable liquid and supercooled liquid states before the system transforms to crystalline body-center cubic phase at a temperature of about 1830 K.

• Research Organization: Ames Lab., Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC02-07CH11358
• OSTI ID: 1134760
• Report Number(s): IS-J 8246
• Journal Information: Journal of Physics. Condensed Matter, Vol. 26, Issue 5; ISSN 0953-8984
• Publisher: IOP Publishing
• Country of Publication: United States
• Language: English

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