Fluctuation between icosahedral and body-centered-cube short-range orders in undercooled Zr liquid

TitleFluctuation between icosahedral and body-centered-cube short-range orders in undercooled Zr liquid
Publication TypeJournal Article
Year of Publication2011
AuthorsWu S, Fang XW, Wang SY, Wang CZ, Yao YX, Ho KM, Ding ZJ, Chen LY
Journal TitleJournal of Applied Physics
Volume110
Pages103518
Date Published11
Type of ArticleArticle
ISBN Number0021-8979
Accession NumberWOS:000297943700053
Keywordsaugmented-wave method, initio molecular-dynamics, metals
Abstract

Ab initio molecular dynamics simulations are performed to study the liquid and undercooled liquid of zirconium. Local structure orders in the liquid at temperatures from 2500 K down to 1830 K are analyzed by using the recently developed cluster alignment method. Our study clearly shows the presence of body-centered-cube (BCC) short-range order in the undercooled liquid in addition to icosahedral order. A strong fluctuation and competition between the short-range icosahedra and BCC orders in the undercooled liquid at 1830 K are also demonstrated from the cluster alignment scheme. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3662189]

DOI10.1063/1.3662189
Alternate JournalJ. Appl. Phys.