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Crystallization of supercooled liquid antimony: A density functional study

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Details

Original languageEnglish
Article number184102
JournalPhysical Review B
Volume96
Issue number18
DOIs
Publication statusPublished - 3 Nov 2017
Publication typeA1 Journal article-refereed

Abstract

Crystallization of liquid antimony has been studied at 600 K using six density functional/molecular dynamics simulations with up to 882 atoms and three scenarios: one completely disordered sample that did not crystallize even after 570 ps, four with fixed crystalline slab templates, and one with a fixed crystalline seed. Crystallization proceeded layer-by-layer in most cases and was rapid (∼36 m/s) with templates and somewhat slower with the seed. The seed simulation shows an unusual percolation asymmetry where the crystallite grows faster in the direction normal to the zigzag planes. Changes in pair distribution functions, bond angle distributions, ring statistics, nearest-neighbor distances, and cavity volumes were monitored. Diffusion plays a minor role in the process, and the evolution of bond lengths and ring statistics supports the bond-interchange model introduced to explain the rapid crystallization of Sb-rich phase change materials.

Publication forum classification

Field of science, Statistics Finland