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Temperature-dependent structure evolution in liquid gallium

TitleTemperature-dependent structure evolution in liquid gallium
Publication TypeJournal Article
Year of Publication2017
AuthorsXiong, LH, Wang, XD, Yu, Q, Zhang, H, Zhang, F, Sun, Y, Cao, QP, Xie, HL, Xiao, TQ, Zhang, DX, Wang, CZ, Ho, KM, Ren, Y, Jiang, JZ
JournalActa Materialia
Volume128
Pagination304-312
Date Published04
Type of ArticleArticle
ISBN Number1359-6454
Accession NumberWOS:000397692600031
KeywordsAb initio molecular dynamics, basis-set, bulk metallic-glass, diffraction, electrical-resistivity, Glass-forming, liquid, Liquid gallium, Materials Science, Medium-range order, Metallurgical Engineering, molecular-dynamics simulation, phase-transition, Structural evolution, supercooled liquids, Thermodynamical properties, total-energy calculations, wave, x-ray, x-ray-diffraction
Abstract

Temperature-dependent atomistic structure evolution of liquid gallium (Ga) has been investigated by using in situ high energy X-ray diffraction experiment and ab initio molecular dynamics simulation. Both experimental and theoretical results reveal the existence of a liquid structural change around 1000 K in liquid Ga. Below and above this temperature the liquid exhibits differences in activation energy for self diffusion, temperature-dependent heat capacity, coordination numbers, density, viscosity, electric resistivity and thermoelectric power, which are reflected from structural changes of the bond-orientational order parameter Q(6), fraction of covalent dimers, averaged string length and local atomic packing. This finding will trigger more studies on the liquid-to-liquid crossover in metallic melts. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

DOI10.1016/j.actamat.2017.02.038
Custom 1

Structures and Dynamics

Custom 2

Exploratory Theory

Alternate JournalActa Mater.