Crystallization in supercooled liquid Cu: Homogeneous nucleation and growth

JC E and L Wang and Y Cai and HA Wu and SN Luo, JOURNAL OF CHEMICAL PHYSICS, 142, 064704 (2015).

DOI: 10.1063/1.4907627

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(32) m(-3)s(-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. (C) 2015 AIP Publishing LLC.

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