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Structural connection between gallium crystals and near-T-m liquids under ambient pressure

TitleStructural connection between gallium crystals and near-T-m liquids under ambient pressure
Publication TypeJournal Article
Year of Publication2018
AuthorsZhang, F, Sun, Y, Wang, XD, Cao, QP, Jiang, JZ, Wang, CZ, Ho, KM
JournalScripta Materialia
Volume143
Pagination86-89
Date Published01
Type of ArticleArticle
ISBN Number1359-6462
Accession NumberWOS:000413609500019
Keywords&, beta, clusters, crystallization, evolution, ga, Genetic algorithm, liquids, Materials Science, Metallurgical Engineering, Molecular dynamics, molecular-dynamics, phases, semiconductors, Short-range ordering, Technology - Other Topics, transition
Abstract

We study the short-range structural order in liquid gallium prepared by ab initio molecular dynamics simulations. We found that at 400 K, which is close to the melting point (Tm) of Ga, the dominant motif in the liquid phase is identical to that in the stable solid phase Ga-I. Strong directional bonding in this motif prevents it from nucleation in the liquid phase. Meanwhile, a newly identified motif, topologically distinct from yet related to those in beta-Ga and Ga-Ill phases, is also abundant in Ga liquid. This new motif could serve as precursors for beta-Ga or Ga-III during crystallization. Published by Elsevier Ltd on behalf of Acta Materialia Inc.

DOI10.1016/j.scriptamat.2017.09.019
Custom 1

Structures and Dynamics

Custom 2

Exploratory Theory