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

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.
 [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [1]
  1. Zhejiang University
  2. Fudan University
  3. Ames Laboratory
Publication Date:
OSTI Identifier:
Report Number(s):
IS-J 8246
Journal ID: ISSN 0953-8984
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physics. Condensed Matter; Journal Volume: 26; Journal Issue: 5
IOP Publishing
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Soft matter, liquids and polymers; Condensed matter; structural, mechanical & thermal