Journal
JOURNAL OF APPLIED PHYSICS
Volume 110, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3662189
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Funding
- NSF of China [10974029]
- National Basic Research Program of China [2010CB933703, 2012CB934303]
- Ministry of Education of China [20100071110025]
- China Scholarship Council [2008634035]
- National Natural Science Foundation of China [10874160]
- '111' project
- U.S. Department of Energy [DE-AC02-07CH11358]
- Office of Basic Energy Sciences, Division of Materials Science and Engineering
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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]
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