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

TitleAtomic structure evolution during solidification of liquid niobium from ab initio molecular dynamics simulations
Publication TypeJournal Article
Year of Publication2014
AuthorsDebela, TT, Wang, XD, Cao, QP, Zhang, DX, Wang, SY, Wang, CZ, Jiang, JZ
JournalJournal of Physics-Condensed Matter
Volume26
Pagination055004
Date Published02
Type of ArticleArticle
ISBN Number0953-8984
Accession NumberWOS:000330686200005
Keywordsab initio simulations, amorphous-alloys, atomic structure, bulk metallic glasses, high-temperature, liquid niobium, mechanical-properties, nb addition, refractory-metals, solidification, thermophysical properties, total-energy calculations, transition-metals, wave basis-set
Abstract

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.

DOI10.1088/0953-8984/26/5/055004
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Structures and Dynamics