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Title: Crystallization in supercooled liquid Cu: Homogeneous nucleation and growth

Homogeneous nucleation and growth during crystallization of supercooled liquid Cu are investigated with molecular dynamics simulations, and the microstructure is characterized with one- and two-dimensional x-ray diffraction. The resulting solids are single-crystal or nanocrystalline, containing various defects such as stacking faults, twins, fivefold twins, and grain boundaries; the microstructure is subject to thermal fluctuations and extent of supercooling. Fivefold twins form via sequential twinning from the solid-liquid interfaces. Critical nucleus size and nucleation rate at 31% supercooling are obtained from statistical runs with the mean first-passage time and survival probability methods, and are about 14 atoms and 10{sup 32} m{sup −3}s{sup −1}, respectively. The bulk growth dynamics are analyzed with the Johnson-Mehl-Avrami law and manifest three stages; the Avrami exponent varies in the range of 1–19, which also depends on thermal fluctuations and supercooling.
Authors:
 [1] ;  [2] ; ;  [1] ;  [1] ;  [2] ;  [3]
  1. The Peac Institute of Multiscale Sciences, Chengdu, Sichuan 610031 (China)
  2. (China)
  3. CAS Key Laboratory of Materials Behavior and Design, Department of Modern Mechanics, University of Science and Technology of China, Hefei, Anhui 230027 (China)
Publication Date:
OSTI Identifier:
22416128
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; COMPUTERIZED SIMULATION; CRYSTALLIZATION; FLUCTUATIONS; GRAIN BOUNDARIES; INTERFACES; LIQUIDS; MOLECULAR DYNAMICS METHOD; MONOCRYSTALS; NANOSTRUCTURES; NUCLEATION; PROBABILITY; SOLIDS; SUPERCOOLING; TWINNING; X-RAY DIFFRACTION