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Title: Evolution of local atomic structure during solidification of Al2Au liquid: An ab initio study

The local atomic structure evolution in Al2Au alloy during solidification from 2000 K to 400 K was studied by ab initio molecular dynamics simulations and analyzed using the structure factor, pair correlation functions, bond angle distributions, the Honeycutt-Anderson (HA) index and Voronoi tessellation methods. It was found that the icosahedral-like clusters are negligible in the Al2Au stable liquid and supercooled liquid states, and the most abundant clusters are those having HA indices of 131 and 120 or Voronoi indices of < 0,4,4,0 >, < 0,3, 6,0 > and < 0,4,4,2 > with coordination numbers of 8, 9 and 10, respectively. These clusters are similar to the local atomic structures in the CaF2-type Al2Au crystal, revealing the existence of structure heredity between liquid and crystalline phase in Al2Au alloy. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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Publication Date:
OSTI Identifier:
Report Number(s):
IS-J 8343
Journal ID: ISSN 1359-6454
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Materialia; Journal Volume: 68
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
36 MATERIALS SCIENCE Ab initio molecular, Al2Au, aluminum-gold, DYNAMICS SIMULATIONS, metallic glasses, molecular-dynamics, PACKING, phase, RANGE ORDER, solidification, Structural evolution